Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_CAM_opt_carbontetrachloride.com Output=isavuconazole_2113413_CAM_opt_carbontetrachloride.log Initial command: /opt/g16/l1.exe "/tmp/Gau-68004.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= 68006. 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 26-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=carbontetrachloride) ---------------------------------------------------------------------- 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=11,74=-40,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=11/2; 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=11,74=-40,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=11/2; 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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 = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.10988483 A.U. after 15 cycles NFock= 15 Conv=0.98D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00312 -24.80092 -24.78850 -19.25342 -14.51781 Alpha occ. eigenvalues -- -14.45624 -14.42239 -14.41344 -14.41099 -10.37440 Alpha occ. eigenvalues -- -10.37018 -10.36014 -10.35105 -10.34590 -10.33738 Alpha occ. eigenvalues -- -10.32715 -10.32436 -10.31928 -10.31396 -10.31110 Alpha occ. eigenvalues -- -10.30673 -10.30430 -10.30244 -10.29719 -10.29059 Alpha occ. eigenvalues -- -10.28911 -10.28821 -10.28379 -10.27814 -10.25743 Alpha occ. eigenvalues -- -8.06463 -6.02962 -6.02560 -6.02268 -1.31618 Alpha occ. eigenvalues -- -1.30900 -1.18962 -1.15162 -1.07012 -1.00903 Alpha occ. eigenvalues -- -0.99607 -0.99412 -0.96543 -0.94746 -0.93465 Alpha occ. eigenvalues -- -0.89722 -0.89053 -0.84991 -0.84792 -0.84061 Alpha occ. eigenvalues -- -0.83371 -0.80254 -0.74248 -0.72800 -0.72309 Alpha occ. eigenvalues -- -0.70544 -0.70218 -0.69709 -0.68822 -0.65913 Alpha occ. eigenvalues -- -0.64517 -0.63661 -0.63524 -0.62557 -0.61420 Alpha occ. eigenvalues -- -0.60975 -0.59326 -0.58553 -0.56976 -0.56508 Alpha occ. eigenvalues -- -0.55768 -0.54763 -0.54239 -0.53931 -0.53491 Alpha occ. eigenvalues -- -0.52573 -0.51862 -0.51284 -0.50939 -0.50811 Alpha occ. eigenvalues -- -0.50554 -0.49518 -0.48688 -0.47771 -0.47580 Alpha occ. eigenvalues -- -0.47249 -0.45731 -0.44927 -0.44676 -0.43963 Alpha occ. eigenvalues -- -0.43793 -0.43162 -0.42494 -0.41922 -0.39960 Alpha occ. eigenvalues -- -0.39882 -0.39099 -0.36890 -0.36259 -0.35898 Alpha occ. eigenvalues -- -0.35515 -0.34752 -0.34429 -0.33581 -0.32816 Alpha occ. eigenvalues -- -0.30992 -0.28861 -0.27353 Alpha virt. eigenvalues -- -0.05504 -0.02114 0.01260 0.03220 0.03990 Alpha virt. eigenvalues -- 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2.53616 Alpha virt. eigenvalues -- 2.53825 2.55120 2.55852 2.56125 2.56479 Alpha virt. eigenvalues -- 2.57060 2.59535 2.60298 2.60748 2.63077 Alpha virt. eigenvalues -- 2.63914 2.64584 2.65686 2.66258 2.66423 Alpha virt. eigenvalues -- 2.66581 2.67610 2.68823 2.68872 2.69798 Alpha virt. eigenvalues -- 2.70416 2.70991 2.72637 2.73462 2.73905 Alpha virt. eigenvalues -- 2.74568 2.75301 2.76403 2.76687 2.80260 Alpha virt. eigenvalues -- 2.80994 2.83270 2.84237 2.84702 2.86181 Alpha virt. eigenvalues -- 2.87483 2.90129 2.90839 2.91874 2.92247 Alpha virt. eigenvalues -- 2.93153 2.94056 2.95980 2.97309 2.99494 Alpha virt. eigenvalues -- 3.01692 3.03062 3.04177 3.08777 3.10209 Alpha virt. eigenvalues -- 3.11799 3.12092 3.13241 3.15312 3.15880 Alpha virt. eigenvalues -- 3.18991 3.22623 3.25571 3.26064 3.26987 Alpha virt. eigenvalues -- 3.32129 3.33485 3.34371 3.36760 3.43489 Alpha virt. eigenvalues -- 3.47287 3.47681 3.49257 3.51727 3.54086 Alpha virt. eigenvalues -- 3.56014 3.58937 3.59091 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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 -0.000282 0.000003 -0.000000 0.000000 -0.000000 -0.000016 22 C 0.011183 -0.000069 0.000002 0.000000 -0.000019 -0.000094 23 C -0.070782 -0.023048 0.000079 0.000005 -0.000258 0.013257 24 C 0.324201 -0.047107 0.006484 0.000674 0.006594 -0.037251 25 C 4.811010 0.542143 -0.021396 -0.024035 -0.025131 0.488196 26 C 0.542143 4.954420 0.506672 -0.035823 -0.049817 -0.070916 27 C -0.021396 0.506672 4.832453 0.542365 -0.028021 -0.049305 28 C -0.024035 -0.035823 0.542365 4.881957 0.538872 -0.032738 29 C -0.025131 -0.049817 -0.028021 0.538872 4.861470 0.480236 30 C 0.488196 -0.070916 -0.049305 -0.032738 0.480236 4.990501 31 C 0.001116 0.005169 -0.040693 0.215577 -0.040827 0.004732 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 -0.000023 -0.000000 -0.000000 0.000000 0.000000 -0.000010 37 H -0.006913 0.002699 0.000116 -0.000000 0.000003 -0.000263 38 H -0.034762 0.368937 -0.034966 0.003566 0.000570 0.005213 39 H 0.002764 -0.030035 0.376111 -0.039915 0.004282 0.000636 40 H 0.002999 0.000605 0.004345 -0.041175 0.376991 -0.029961 41 H -0.039232 0.005012 0.000499 0.003671 -0.036815 0.373816 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 0.001950 -0.000001 0.004081 2 F -0.000000 -0.000000 -0.000000 -0.001215 0.000388 0.000000 3 F 0.000000 0.000000 0.002400 -0.000011 -0.000009 0.000629 4 O 0.000000 0.000006 0.000001 0.006770 0.000000 0.001535 5 H -0.000000 -0.000045 -0.000018 0.000395 -0.000000 -0.000119 6 N 0.000000 -0.040452 -0.029652 0.000000 0.000000 0.000000 7 N 0.000000 -0.048588 0.003142 -0.000021 -0.000000 0.000007 8 N 0.000000 0.005006 -0.043768 0.000010 0.000000 0.000120 9 N -0.000000 -0.000000 -0.000000 0.000071 -0.000001 -0.000656 10 N 0.939079 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.403086 0.005129 -0.000001 -0.000000 0.000000 12 C 0.000000 0.005707 0.392718 -0.000000 -0.000000 -0.000002 13 C 0.000000 -0.000126 0.000852 0.000216 0.000000 -0.004716 14 C -0.000000 0.000001 -0.000008 -0.003526 -0.000007 -0.028329 15 C 0.000000 0.000000 0.000085 -0.038704 0.000147 -0.021410 16 C 0.000000 0.000000 -0.000001 0.368678 0.003267 0.002407 17 C 0.000000 -0.000000 -0.000000 -0.026265 -0.044908 0.000111 18 C -0.000000 -0.000000 0.000000 0.005260 0.363498 0.000041 19 C -0.000000 0.000000 -0.000001 0.000630 -0.025702 0.000057 20 C 0.000000 0.000000 -0.000023 0.003701 0.003496 -0.008332 21 C -0.000000 0.000000 0.000004 -0.001237 0.000113 0.382829 22 C 0.000000 0.000000 0.000000 0.001309 -0.000006 -0.018953 23 C -0.000000 -0.000000 -0.000000 -0.000082 0.000000 0.000009 24 C -0.000003 0.000000 0.000000 -0.000004 0.000000 0.000454 25 C 0.001116 -0.000000 -0.000000 0.000000 -0.000000 -0.000023 26 C 0.005169 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C -0.040693 0.000000 0.000000 -0.000000 0.000000 -0.000000 28 C 0.215577 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040827 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004732 0.000000 0.000000 0.000000 -0.000000 -0.000010 31 C 4.706587 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.533570 -0.000119 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000119 0.505852 0.000000 -0.000000 -0.000001 34 H 0.000000 -0.000000 0.000000 0.537003 -0.000098 -0.000135 35 H -0.000000 -0.000000 -0.000000 -0.000098 0.559963 -0.000002 36 H 0.000000 0.000000 -0.000001 -0.000135 -0.000002 0.518836 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000228 -0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.006097 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006308 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 0.001625 -0.000013 0.000000 0.001821 43 H -0.000000 -0.000002 -0.000025 -0.000009 -0.000000 0.000710 37 38 39 40 41 42 1 S -0.028784 0.000008 -0.000000 -0.000000 0.000134 -0.000011 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 0.010658 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002935 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 0.000202 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003707 8 N -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.033561 9 N 0.004733 0.000003 0.000001 -0.000004 0.018716 -0.000003 10 N 0.000000 -0.000001 0.000556 0.000530 -0.000001 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000233 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002736 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.374244 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.024069 15 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.001873 16 C -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000210 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 0.000126 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000434 21 C -0.000073 0.000000 0.000000 -0.000000 -0.000048 0.000331 22 C 0.001902 -0.000002 -0.000000 0.000000 -0.000344 0.000225 23 C 0.356224 0.004822 0.000005 0.000001 0.000652 -0.000000 24 C -0.003207 -0.012374 -0.000180 -0.000181 -0.012518 0.000000 25 C -0.006913 -0.034762 0.002764 0.002999 -0.039232 0.000000 26 C 0.002699 0.368937 -0.030035 0.000605 0.005012 -0.000000 27 C 0.000116 -0.034966 0.376111 0.004345 0.000499 -0.000000 28 C -0.000000 0.003566 -0.039915 -0.041175 0.003671 0.000000 29 C 0.000003 0.000570 0.004282 0.376991 -0.036815 -0.000000 30 C -0.000263 0.005213 0.000636 -0.029961 0.373816 -0.000000 31 C 0.000000 -0.000228 -0.006097 -0.006308 -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 0.001625 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000013 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 0.001821 37 H 0.513602 0.001978 -0.000001 0.000000 -0.000011 0.000000 38 H 0.001978 0.592008 -0.004933 0.000015 -0.000144 0.000000 39 H -0.000001 -0.004933 0.566816 -0.000146 0.000015 0.000000 40 H 0.000000 0.000015 -0.000146 0.567127 -0.004750 -0.000000 41 H -0.000011 -0.000144 0.000015 -0.004750 0.561044 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.533566 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.022138 43 1 S 0.000073 2 F -0.000000 3 F 0.000332 4 O -0.000003 5 H 0.000200 6 N -0.000163 7 N -0.000090 8 N -0.041712 9 N -0.000004 10 N 0.000000 11 C 0.000168 12 C 0.001470 13 C 0.378659 14 C -0.040061 15 C 0.005633 16 C -0.000082 17 C 0.000000 18 C -0.000000 19 C 0.000002 20 C 0.000100 21 C -0.004120 22 C -0.000051 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 -0.000002 33 H -0.000025 34 H -0.000009 35 H -0.000000 36 H 0.000710 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.022138 43 H 0.552773 Mulliken charges: 1 1 S 0.296887 2 F -0.286418 3 F -0.283885 4 O -0.565907 5 H 0.350307 6 N -0.471557 7 N -0.323421 8 N -0.248192 9 N -0.481642 10 N -0.471224 11 C 0.227929 12 C 0.283657 13 C -0.072252 14 C 0.312139 15 C -0.100262 16 C -0.123209 17 C 0.320921 18 C -0.139488 19 C -0.116749 20 C 0.317944 21 C -0.147039 22 C 0.110867 23 C -0.351863 24 C 0.262146 25 C 0.092874 26 C -0.134380 27 C -0.094683 28 C 0.086541 29 C -0.088982 30 C -0.124024 31 C 0.222096 32 H 0.141950 33 H 0.161808 34 H 0.145327 35 H 0.139863 36 H 0.168941 37 H 0.157996 38 H 0.110290 39 H 0.130122 40 H 0.129912 41 H 0.130405 42 H 0.155917 43 H 0.168339 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.296887 2 F -0.286418 3 F -0.283885 4 O -0.215600 6 N -0.471557 7 N -0.323421 8 N -0.248192 9 N -0.481642 10 N -0.471224 11 C 0.369880 12 C 0.445465 13 C 0.252005 14 C 0.312139 15 C -0.100262 16 C 0.022117 17 C 0.320921 18 C 0.000374 19 C -0.116749 20 C 0.317944 21 C 0.021903 22 C 0.110867 23 C -0.193867 24 C 0.262146 25 C 0.092874 26 C -0.024090 27 C 0.035439 28 C 0.086541 29 C 0.040930 30 C 0.006381 31 C 0.222096 Electronic spatial extent (au): = 100022.8389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8929 Y= -3.9442 Z= -2.9755 Tot= 5.7253 Quadrupole moment (field-independent basis, Debye-Ang): XX= -159.3649 YY= -232.3653 ZZ= -291.7420 XY= 24.1442 XZ= 28.5025 YZ= -64.7024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 68.4592 YY= -4.5412 ZZ= -63.9179 XY= 24.1442 XZ= 28.5025 YZ= -64.7024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -973.3482 YYY= -4631.9017 ZZZ= -6149.0739 XYY= -165.5711 XXY= -1184.5355 XXZ= -1084.3427 XZZ= -150.7306 YZZ= -2837.3520 YYZ= -2009.6836 XYZ= 275.2331 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7643.0093 YYYY= -69413.0312 ZZZZ= -114235.4412 XXXY= -6909.4542 XXXZ= -3954.5513 YYYX= -6376.8424 YYYZ= -36355.9076 ZZZX= -2537.4830 ZZZY= -56526.3526 XXYY= -10522.0246 XXZZ= -12138.4351 YYZZ= -37847.7774 XXYZ= -8155.5421 YYXZ= 897.5079 ZZXY= -306.1580 N-N= 2.857399455979D+03 E-N=-9.820889244906D+03 KE= 1.741404684436D+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 -0.000238625 0.000534932 0.000677594 2 9 -0.001198566 -0.000502507 -0.000403776 3 9 -0.001020712 0.000261699 0.000369966 4 8 0.000321856 -0.000341566 -0.002899776 5 1 -0.000739090 0.000798750 0.002457851 6 7 -0.000214303 -0.000460488 -0.000740590 7 7 0.000412747 0.000710412 -0.000355149 8 7 -0.000093174 0.000165750 -0.001462340 9 7 0.000024954 0.000599053 0.000070787 10 7 -0.003427634 0.005408420 0.012660642 11 6 -0.000868705 -0.002106618 -0.000892887 12 6 0.000223061 0.001478922 0.002859422 13 6 0.000673068 0.000667049 0.000750755 14 6 0.000987932 -0.000830221 0.000632383 15 6 -0.000828678 0.000412278 -0.000714921 16 6 0.000218249 0.000103012 0.000119509 17 6 0.001553537 0.000913030 0.000594223 18 6 -0.001159042 -0.001031856 0.000481581 19 6 0.000417009 0.002065285 -0.000340610 20 6 0.000941796 -0.002043038 -0.000141394 21 6 0.000759277 0.000148019 0.000069749 22 6 0.000352038 0.000116393 -0.001152404 23 6 -0.000456878 -0.000620288 0.000684186 24 6 -0.000069417 -0.000581947 -0.000286197 25 6 -0.000068066 0.000146789 0.000199644 26 6 -0.000281160 -0.000860686 0.000039440 27 6 -0.000401934 -0.000442312 0.000601127 28 6 0.000242162 -0.000361836 -0.000881565 29 6 0.000245320 0.001055417 0.000278174 30 6 0.000054484 0.000246682 0.000009463 31 6 0.003471862 -0.005417298 -0.012783771 32 1 -0.000019088 0.000006815 0.000192681 33 1 0.000102592 -0.000341409 0.000231809 34 1 0.000128390 0.000130067 0.000071807 35 1 0.000128024 -0.000057149 -0.000354693 36 1 -0.000019876 -0.000355465 -0.000318964 37 1 0.000197125 0.000109688 -0.000273501 38 1 0.000037872 0.000439699 0.000239482 39 1 0.000146408 -0.000044374 -0.000395480 40 1 0.000045734 -0.000245822 -0.000288639 41 1 -0.000131475 0.000062834 0.000405714 42 1 -0.000080334 -0.000425421 0.000104590 43 1 -0.000368737 0.000489307 -0.000115919 ------------------------------------------------------------------- Cartesian Forces: Max 0.012783771 RMS 0.001922566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014187743 RMS 0.001016659 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=-3.13487438D-04 EMin= 5.47411969D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01287143 RMS(Int)= 0.00004459 Iteration 2 RMS(Cart)= 0.00007825 RMS(Int)= 0.00000365 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29660 -0.00002 0.00000 -0.00008 -0.00008 3.29652 R2 3.24376 -0.00036 0.00000 -0.00117 -0.00117 3.24259 R3 2.53348 0.00136 0.00000 0.00238 0.00238 2.53587 R4 2.56236 -0.00100 0.00000 -0.00186 -0.00186 2.56050 R5 1.85964 -0.00269 0.00000 -0.00531 -0.00531 1.85433 R6 2.61040 -0.00027 0.00000 -0.00055 -0.00055 2.60985 R7 2.55500 0.00095 0.00000 0.00198 0.00198 2.55698 R8 2.48956 0.00211 0.00000 0.00352 0.00351 2.49308 R9 2.56177 0.00039 0.00000 0.00045 0.00045 2.56222 R10 2.49362 -0.00036 0.00000 -0.00058 -0.00057 2.49305 R11 2.53736 -0.00144 0.00000 -0.00268 -0.00268 2.53468 R12 2.74467 0.00020 0.00000 0.00053 0.00053 2.74520 R13 2.45291 0.00057 0.00000 0.00089 0.00089 2.45380 R14 2.60134 0.00092 0.00000 0.00193 0.00193 2.60327 R15 2.17597 0.01419 0.00000 0.01062 0.01062 2.18659 R16 2.04236 -0.00013 0.00000 -0.00037 -0.00037 2.04199 R17 2.04124 -0.00023 0.00000 -0.00063 -0.00063 2.04061 R18 2.86581 -0.00036 0.00000 -0.00119 -0.00119 2.86462 R19 2.05271 -0.00040 0.00000 -0.00112 -0.00112 2.05159 R20 2.06736 -0.00060 0.00000 -0.00174 -0.00174 2.06563 R21 2.93791 0.00064 0.00000 0.00225 0.00225 2.94016 R22 2.78352 -0.00041 0.00000 -0.00168 -0.00169 2.78183 R23 2.80795 -0.00060 0.00000 -0.00197 -0.00197 2.80598 R24 2.78903 -0.00041 0.00000 -0.00122 -0.00122 2.78781 R25 2.97505 0.00001 0.00000 0.00083 0.00084 2.97589 R26 2.53900 -0.00017 0.00000 -0.00041 -0.00041 2.53859 R27 2.04403 -0.00014 0.00000 -0.00040 -0.00040 2.04362 R28 2.74634 -0.00047 0.00000 -0.00122 -0.00122 2.74512 R29 2.53312 0.00097 0.00000 0.00184 0.00184 2.53496 R30 2.05682 -0.00023 0.00000 -0.00066 -0.00066 2.05616 R31 2.50450 0.00119 0.00000 0.00208 0.00208 2.50658 R32 2.79162 -0.00008 0.00000 -0.00023 -0.00023 2.79139 R33 2.05114 -0.00040 0.00000 -0.00112 -0.00112 2.05002 R34 2.57961 -0.00015 0.00000 -0.00030 -0.00030 2.57931 R35 2.04084 -0.00030 0.00000 -0.00084 -0.00084 2.04000 R36 2.78597 0.00009 0.00000 0.00025 0.00025 2.78622 R37 2.64283 0.00034 0.00000 0.00076 0.00076 2.64359 R38 2.64176 0.00042 0.00000 0.00092 0.00092 2.64268 R39 2.61467 -0.00039 0.00000 -0.00081 -0.00081 2.61386 R40 2.04975 -0.00048 0.00000 -0.00134 -0.00134 2.04841 R41 2.64148 0.00027 0.00000 0.00059 0.00059 2.64207 R42 2.04907 -0.00031 0.00000 -0.00088 -0.00088 2.04819 R43 2.63994 0.00012 0.00000 0.00025 0.00025 2.64019 R44 2.71081 -0.00012 0.00000 -0.00031 -0.00031 2.71051 R45 2.61644 -0.00042 0.00000 -0.00088 -0.00088 2.61556 R46 2.04927 -0.00029 0.00000 -0.00080 -0.00080 2.04847 R47 2.04662 -0.00030 0.00000 -0.00085 -0.00085 2.04577 A1 1.55008 0.00082 0.00000 0.00296 0.00296 1.55304 A2 1.87201 -0.00013 0.00000 -0.00082 -0.00082 1.87119 A3 1.79485 0.00062 0.00000 0.00397 0.00396 1.79881 A4 1.79321 0.00092 0.00000 0.00308 0.00308 1.79629 A5 1.90474 0.00053 0.00000 0.00150 0.00149 1.90623 A6 2.09243 -0.00017 0.00000 -0.00036 -0.00036 2.09207 A7 2.28587 -0.00036 0.00000 -0.00114 -0.00114 2.28474 A8 1.95623 -0.00015 0.00000 -0.00012 -0.00012 1.95611 A9 2.00251 -0.00127 0.00000 -0.00512 -0.00512 1.99738 A10 2.15567 0.00078 0.00000 0.00345 0.00345 2.15912 A11 2.12501 0.00049 0.00000 0.00167 0.00167 2.12668 A12 1.92942 -0.00081 0.00000 -0.00340 -0.00340 1.92602 A13 2.20869 0.00066 0.00000 0.00333 0.00333 2.21203 A14 2.14501 0.00014 0.00000 0.00009 0.00009 2.14510 A15 1.93584 -0.00114 0.00000 -0.00522 -0.00522 1.93062 A16 1.88597 0.00053 0.00000 0.00424 0.00424 1.89021 A17 1.89857 0.00035 0.00000 0.00045 0.00044 1.89901 A18 1.95796 0.00037 0.00000 0.00263 0.00263 1.96060 A19 1.87596 0.00012 0.00000 -0.00156 -0.00156 1.87440 A20 1.90879 -0.00022 0.00000 -0.00061 -0.00061 1.90818 A21 1.96701 0.00008 0.00000 0.00028 0.00027 1.96727 A22 2.01592 -0.00065 0.00000 -0.00603 -0.00603 2.00989 A23 1.99970 0.00001 0.00000 0.00354 0.00354 2.00324 A24 2.13084 0.00052 0.00000 0.00210 0.00210 2.13294 A25 2.10702 0.00002 0.00000 0.00011 0.00010 2.10712 A26 2.04038 -0.00013 0.00000 -0.00128 -0.00129 2.03910 A27 2.14737 0.00037 0.00000 0.00391 0.00390 2.15127 A28 1.93885 -0.00014 0.00000 -0.00063 -0.00064 1.93822 A29 2.08548 -0.00001 0.00000 -0.00165 -0.00166 2.08382 A30 2.10068 0.00017 0.00000 0.00081 0.00081 2.10149 A31 2.10407 0.00027 0.00000 0.00032 0.00032 2.10439 A32 2.08038 -0.00026 0.00000 -0.00095 -0.00095 2.07943 A33 2.09866 -0.00001 0.00000 0.00063 0.00063 2.09930 A34 2.11241 -0.00018 0.00000 -0.00041 -0.00041 2.11200 A35 2.07412 -0.00011 0.00000 -0.00010 -0.00010 2.07402 A36 2.08031 0.00030 0.00000 0.00083 0.00083 2.08115 A37 2.01144 -0.00000 0.00000 0.00041 0.00040 2.01185 A38 2.06945 0.00002 0.00000 0.00065 0.00064 2.07009 A39 2.18061 0.00001 0.00000 0.00066 0.00065 2.18126 A40 2.16712 -0.00089 0.00000 -0.00318 -0.00317 2.16395 A41 2.05992 0.00038 0.00000 0.00193 0.00192 2.06184 A42 2.13004 -0.00083 0.00000 -0.00286 -0.00288 2.12716 A43 2.08042 0.00048 0.00000 0.00222 0.00221 2.08263 A44 2.18773 -0.00039 0.00000 -0.00027 -0.00027 2.18746 A45 2.03218 0.00010 0.00000 -0.00192 -0.00192 2.03026 A46 2.15947 -0.00075 0.00000 -0.00344 -0.00344 2.15604 A47 1.93429 0.00037 0.00000 0.00173 0.00174 1.93603 A48 1.93249 0.00029 0.00000 0.00204 0.00204 1.93452 A49 1.99077 -0.00058 0.00000 -0.00217 -0.00217 1.98860 A50 2.19675 -0.00003 0.00000 -0.00018 -0.00018 2.19657 A51 2.09545 0.00061 0.00000 0.00238 0.00238 2.09783 A52 1.93653 -0.00050 0.00000 -0.00239 -0.00239 1.93414 A53 2.10270 0.00006 0.00000 0.00003 0.00003 2.10272 A54 2.24394 0.00044 0.00000 0.00238 0.00238 2.24632 A55 1.99105 0.00041 0.00000 0.00179 0.00179 1.99284 A56 2.07586 0.00024 0.00000 0.00086 0.00086 2.07672 A57 2.21627 -0.00064 0.00000 -0.00266 -0.00265 2.21362 A58 2.12376 -0.00051 0.00000 -0.00209 -0.00209 2.12167 A59 2.08711 0.00021 0.00000 0.00078 0.00078 2.08789 A60 2.07232 0.00030 0.00000 0.00131 0.00131 2.07363 A61 2.11004 -0.00022 0.00000 -0.00086 -0.00086 2.10918 A62 2.09871 0.00027 0.00000 0.00146 0.00147 2.10017 A63 2.07444 -0.00006 0.00000 -0.00061 -0.00061 2.07383 A64 2.09282 -0.00032 0.00000 -0.00133 -0.00133 2.09149 A65 2.10135 -0.00014 0.00000 -0.00117 -0.00117 2.10018 A66 2.08901 0.00045 0.00000 0.00250 0.00250 2.09151 A67 2.08855 0.00073 0.00000 0.00299 0.00299 2.09154 A68 2.09586 -0.00030 0.00000 -0.00124 -0.00124 2.09461 A69 2.09878 -0.00043 0.00000 -0.00175 -0.00175 2.09703 A70 2.09457 -0.00051 0.00000 -0.00223 -0.00223 2.09235 A71 2.08818 0.00051 0.00000 0.00273 0.00273 2.09091 A72 2.10043 -0.00001 0.00000 -0.00051 -0.00051 2.09993 A73 2.10808 0.00000 0.00000 0.00011 0.00011 2.10819 A74 2.07216 0.00031 0.00000 0.00189 0.00189 2.07405 A75 2.10294 -0.00031 0.00000 -0.00200 -0.00200 2.10094 A76 3.14071 0.00001 0.00000 0.00059 0.00059 3.14130 A77 3.14207 -0.00000 0.00000 -0.00026 -0.00026 3.14180 D1 0.01317 -0.00008 0.00000 -0.00438 -0.00438 0.00879 D2 3.13232 -0.00005 0.00000 -0.00255 -0.00255 3.12977 D3 -0.01219 0.00007 0.00000 0.00375 0.00375 -0.00844 D4 3.13437 0.00003 0.00000 0.00203 0.00203 3.13641 D5 -0.79884 -0.00001 0.00000 0.00248 0.00248 -0.79636 D6 1.76476 0.00011 0.00000 -0.00220 -0.00219 1.76257 D7 2.98584 -0.00015 0.00000 -0.00270 -0.00271 2.98312 D8 -0.00885 0.00000 0.00000 -0.00026 -0.00025 -0.00910 D9 3.13327 0.00002 0.00000 0.00099 0.00099 3.13425 D10 0.00998 -0.00004 0.00000 -0.00176 -0.00176 0.00822 D11 -3.11978 -0.00011 0.00000 -0.00444 -0.00445 -3.12423 D12 0.00248 -0.00007 0.00000 -0.00306 -0.00307 -0.00059 D13 3.12806 -0.00007 0.00000 -0.00337 -0.00338 3.12468 D14 0.00405 0.00004 0.00000 0.00207 0.00207 0.00612 D15 -3.13805 0.00002 0.00000 0.00085 0.00085 -3.13720 D16 -0.00826 0.00008 0.00000 0.00319 0.00318 -0.00508 D17 3.12201 0.00015 0.00000 0.00578 0.00578 3.12779 D18 -3.13148 0.00008 0.00000 0.00353 0.00352 -3.12795 D19 -0.00120 0.00015 0.00000 0.00612 0.00612 0.00492 D20 -0.90290 0.00024 0.00000 0.01290 0.01290 -0.89000 D21 -3.05575 0.00015 0.00000 0.01012 0.01012 -3.04563 D22 1.15683 -0.00008 0.00000 0.00820 0.00820 1.16503 D23 2.21866 0.00024 0.00000 0.01254 0.01254 2.23120 D24 0.06581 0.00015 0.00000 0.00976 0.00976 0.07558 D25 -2.00479 -0.00008 0.00000 0.00784 0.00784 -1.99695 D26 -0.01030 0.00008 0.00000 0.00374 0.00374 -0.00656 D27 -3.13088 0.00005 0.00000 0.00206 0.00206 -3.12883 D28 0.00055 -0.00002 0.00000 -0.00073 -0.00073 -0.00018 D29 -3.13920 -0.00002 0.00000 -0.00125 -0.00125 -3.14046 D30 1.14356 -0.00030 0.00000 -0.01561 -0.01561 1.12795 D31 -1.37682 0.00002 0.00000 -0.00747 -0.00746 -1.38428 D32 -2.68525 -0.00014 0.00000 -0.00866 -0.00866 -2.69391 D33 -3.02876 -0.00018 0.00000 -0.01205 -0.01205 -3.04080 D34 0.73405 0.00015 0.00000 -0.00390 -0.00390 0.73015 D35 -0.57438 -0.00002 0.00000 -0.00509 -0.00509 -0.57947 D36 -0.92986 -0.00015 0.00000 -0.01224 -0.01224 -0.94210 D37 2.83294 0.00018 0.00000 -0.00409 -0.00409 2.82885 D38 1.52451 0.00001 0.00000 -0.00528 -0.00529 1.51923 D39 -0.05522 0.00027 0.00000 0.00840 0.00840 -0.04682 D40 -2.57233 0.00016 0.00000 0.00518 0.00517 -2.56716 D41 2.44923 0.00019 0.00000 0.00219 0.00220 2.45143 D42 -0.06788 0.00008 0.00000 -0.00103 -0.00103 -0.06891 D43 0.09698 0.00014 0.00000 0.00473 0.00474 0.10172 D44 2.65980 0.00025 0.00000 0.00502 0.00502 2.66482 D45 -2.34551 -0.00005 0.00000 -0.00113 -0.00113 -2.34664 D46 0.21731 0.00007 0.00000 -0.00084 -0.00084 0.21647 D47 -2.88317 -0.00025 0.00000 -0.00288 -0.00287 -2.88605 D48 0.27179 -0.00026 0.00000 -0.00361 -0.00360 0.26819 D49 -0.29469 0.00003 0.00000 0.00161 0.00160 -0.29309 D50 2.86028 0.00002 0.00000 0.00088 0.00087 2.86115 D51 2.27417 0.00013 0.00000 -0.00048 -0.00048 2.27369 D52 -0.85405 0.00012 0.00000 -0.00121 -0.00121 -0.85526 D53 0.09797 -0.00000 0.00000 -0.00477 -0.00477 0.09320 D54 3.07180 0.00010 0.00000 0.00330 0.00331 3.07511 D55 -2.45067 -0.00010 0.00000 -0.00751 -0.00752 -2.45818 D56 0.52316 0.00001 0.00000 0.00056 0.00056 0.52372 D57 1.26934 -0.00013 0.00000 -0.00448 -0.00448 1.26486 D58 -2.04002 -0.00002 0.00000 0.00359 0.00360 -2.03642 D59 -0.19198 -0.00018 0.00000 -0.00239 -0.00239 -0.19436 D60 -2.55111 -0.00025 0.00000 -0.00400 -0.00400 -2.55512 D61 2.32350 -0.00017 0.00000 -0.00525 -0.00525 2.31825 D62 -0.03563 -0.00025 0.00000 -0.00686 -0.00686 -0.04250 D63 3.13934 -0.00012 0.00000 -0.00372 -0.00372 3.13562 D64 -0.19774 -0.00009 0.00000 -0.00186 -0.00186 -0.19960 D65 -0.01577 -0.00011 0.00000 -0.00300 -0.00300 -0.01876 D66 2.93034 -0.00009 0.00000 -0.00114 -0.00114 2.92921 D67 -2.82721 0.00004 0.00000 0.00228 0.00228 -2.82493 D68 0.52547 -0.00012 0.00000 -0.00609 -0.00609 0.51938 D69 0.50555 0.00003 0.00000 0.00050 0.00050 0.50605 D70 -2.42496 -0.00014 0.00000 -0.00787 -0.00787 -2.43283 D71 -0.28080 0.00008 0.00000 0.00168 0.00167 -0.27913 D72 2.63440 0.00026 0.00000 0.01065 0.01064 2.64505 D73 2.72176 0.00018 0.00000 0.00684 0.00682 2.72858 D74 -0.24506 -0.00006 0.00000 -0.00208 -0.00207 -0.24713 D75 -0.13723 0.00009 0.00000 0.00019 0.00019 -0.13703 D76 2.98069 0.00011 0.00000 0.00207 0.00207 2.98276 D77 1.19572 -0.00010 0.00000 -0.00052 -0.00052 1.19520 D78 -1.96954 -0.00007 0.00000 0.00136 0.00136 -1.96819 D79 -2.72765 0.00001 0.00000 0.00099 0.00099 -2.72666 D80 0.39027 0.00004 0.00000 0.00286 0.00286 0.39313 D81 0.00939 -0.00005 0.00000 -0.00259 -0.00259 0.00680 D82 -3.13421 -0.00004 0.00000 -0.00201 -0.00201 -3.13623 D83 -3.13768 -0.00001 0.00000 -0.00070 -0.00070 -3.13838 D84 0.00190 -0.00001 0.00000 -0.00012 -0.00012 0.00178 D85 -3.09607 -0.00001 0.00000 -0.00044 -0.00044 -3.09652 D86 0.04569 -0.00001 0.00000 -0.00051 -0.00051 0.04518 D87 0.04762 -0.00001 0.00000 -0.00104 -0.00104 0.04658 D88 -3.09380 -0.00001 0.00000 -0.00112 -0.00112 -3.09492 D89 -3.13964 0.00000 0.00000 0.00021 0.00021 -3.13943 D90 0.00532 -0.00000 0.00000 -0.00016 -0.00016 0.00516 D91 0.00178 0.00001 0.00000 0.00028 0.00028 0.00206 D92 -3.13644 -0.00000 0.00000 -0.00009 -0.00009 -3.13653 D93 3.14007 0.00000 0.00000 0.00005 0.00005 3.14011 D94 -0.00081 -0.00001 0.00000 -0.00034 -0.00034 -0.00116 D95 -0.00136 -0.00000 0.00000 -0.00002 -0.00002 -0.00138 D96 3.14094 -0.00001 0.00000 -0.00041 -0.00041 3.14053 D97 -0.00109 -0.00001 0.00000 -0.00026 -0.00026 -0.00134 D98 -3.14108 -0.00001 0.00000 -0.00026 -0.00026 -3.14133 D99 3.13719 0.00000 0.00000 0.00011 0.00011 3.13730 D100 -0.00280 0.00000 0.00000 0.00011 0.00011 -0.00269 D101 -0.00006 -0.00000 0.00000 -0.00002 -0.00002 -0.00009 D102 -3.14062 -0.00000 0.00000 -0.00003 -0.00003 -3.14065 D103 3.13994 -0.00000 0.00000 -0.00003 -0.00003 3.13991 D104 -0.00062 -0.00000 0.00000 -0.00004 -0.00004 -0.00065 D105 0.00048 0.00001 0.00000 0.00028 0.00028 0.00076 D106 3.14145 0.00001 0.00000 0.00024 0.00024 -3.14149 D107 3.14103 0.00001 0.00000 0.00029 0.00029 3.14132 D108 -0.00118 0.00001 0.00000 0.00025 0.00025 -0.00093 D109 0.00025 -0.00001 0.00000 -0.00026 -0.00026 -0.00001 D110 3.14112 0.00000 0.00000 0.00014 0.00014 3.14126 D111 -3.14072 -0.00001 0.00000 -0.00022 -0.00022 -3.14094 D112 0.00015 0.00000 0.00000 0.00018 0.00018 0.00033 Item Value Threshold Converged? Maximum Force 0.014188 0.000002 NO RMS Force 0.001017 0.000001 NO Maximum Displacement 0.058959 0.000006 NO RMS Displacement 0.012866 0.000004 NO Predicted change in Energy=-1.572088D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.654054 5.315211 7.274161 2 9 0 -1.141329 7.910381 3.738895 3 9 0 3.805584 9.731818 3.874571 4 8 0 3.132086 5.702010 4.871573 5 1 0 3.402891 5.441424 3.965122 6 7 0 5.373487 7.327012 0.988855 7 7 0 4.562468 5.952952 2.570862 8 7 0 5.021078 7.098766 3.132257 9 7 0 1.997327 7.558341 8.464907 10 7 0 -0.377331 9.331731 15.475617 11 6 0 4.792381 6.141623 1.285559 12 6 0 5.495830 7.902948 2.169460 13 6 0 4.923537 7.289902 4.569019 14 6 0 3.511580 7.018015 5.049005 15 6 0 2.368386 8.062344 4.896682 16 6 0 1.029676 7.540725 4.521735 17 6 0 0.069346 8.373176 4.086520 18 6 0 0.259456 9.807177 4.219604 19 6 0 1.535176 10.220874 4.190235 20 6 0 2.578643 9.419146 4.357021 21 6 0 3.000628 7.647117 6.277898 22 6 0 2.249035 6.953573 7.343751 23 6 0 1.027760 5.507734 8.860041 24 6 0 1.303466 6.754437 9.342435 25 6 0 0.935997 7.291409 10.665495 26 6 0 0.278663 6.505416 11.617927 27 6 0 -0.061432 7.025141 12.853825 28 6 0 0.254681 8.351892 13.161317 29 6 0 0.912589 9.146078 12.218772 30 6 0 1.247840 8.616766 10.984611 31 6 0 -0.095153 8.894425 14.442175 32 1 0 4.532887 5.398903 0.544836 33 1 0 5.904998 8.881644 2.371437 34 1 0 0.832276 6.481507 4.614482 35 1 0 -0.587956 10.419260 4.521520 36 1 0 3.597449 8.454296 6.689120 37 1 0 0.500350 4.698695 9.342391 38 1 0 0.029312 5.473618 11.398360 39 1 0 -0.570427 6.408584 13.585621 40 1 0 1.157485 10.174641 12.457823 41 1 0 1.757413 9.225073 10.248223 42 1 0 5.251410 8.298342 4.801807 43 1 0 5.581407 6.571868 5.065471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200691 0.000000 3 F 5.974338 5.273328 0.000000 4 O 2.847213 4.941857 4.205587 0.000000 5 H 3.744877 5.176569 4.310202 0.981272 0.000000 6 N 7.575395 7.095483 4.070475 4.768649 4.036937 7 N 5.566562 6.142405 4.068459 2.720705 1.884208 8 N 5.627903 6.245157 2.993562 2.923087 2.461499 9 N 2.562683 5.684214 5.391195 4.200677 5.167689 10 N 9.355364 11.847133 12.338603 11.744642 12.724624 11 C 6.811418 6.660051 4.535003 3.976096 3.098551 12 C 6.893011 6.820195 3.018128 4.211037 3.696471 13 C 4.680462 6.152780 2.773992 2.412931 2.468588 14 C 3.361736 4.915513 2.971609 1.381075 1.916313 15 C 3.702624 3.698873 2.428454 2.480937 2.967697 16 C 3.594247 2.337252 3.595188 2.814852 3.216991 17 C 4.692921 1.341923 3.981244 4.139060 4.440994 18 C 5.608296 2.406473 3.563670 5.052669 5.385698 19 C 5.795711 3.564514 2.343837 4.840917 5.136358 20 C 5.119263 4.061606 1.354956 3.793174 4.081084 21 C 2.871164 4.865352 3.281755 2.403845 3.221153 22 C 1.744441 5.040341 4.709214 2.908238 3.877255 23 C 1.715903 6.058366 7.100289 4.513735 5.441128 24 C 2.544021 6.221968 6.709912 4.943689 5.920058 25 C 3.990252 7.257837 7.765744 6.396759 7.375840 26 C 4.709202 8.128311 9.099912 7.368906 8.334165 27 C 6.082714 9.221268 10.144305 8.698597 9.670509 28 C 6.770397 9.535502 10.037766 9.166307 10.146529 29 C 6.298769 8.812142 8.850887 8.412437 9.383432 30 C 4.983243 7.662082 7.637936 7.029610 8.000017 31 C 8.200666 10.799214 11.295629 10.592592 11.572734 32 H 7.319734 6.978987 5.512735 4.557935 3.602368 33 H 7.404504 7.243205 2.718409 4.904059 4.542630 34 H 3.018188 2.589102 4.466827 2.441893 2.848070 35 H 6.217311 2.685739 4.493808 6.017782 6.404318 36 H 3.738036 5.608538 3.097914 3.330934 4.066376 37 H 2.447182 6.664023 8.133508 5.284022 6.155601 38 H 4.435526 8.122538 9.433976 7.230374 8.163033 39 H 6.780731 9.976941 11.157861 9.494340 10.453548 40 H 7.122569 9.296834 8.993372 9.025224 9.978535 41 H 4.913527 7.245859 6.713809 6.573436 7.516711 42 H 5.287020 6.492103 2.237193 3.352214 3.504147 43 H 4.677777 6.981876 3.815373 2.606419 2.689721 6 7 8 9 10 6 N 0.000000 7 N 2.246896 0.000000 8 N 2.184139 1.355868 0.000000 9 N 8.206298 6.625480 6.147474 0.000000 10 N 15.714868 14.224994 13.656042 7.611437 0.000000 11 C 1.353095 1.319265 2.092539 7.833419 15.435688 12 C 1.319280 2.198812 1.341296 7.210473 14.614693 13 C 3.608518 2.431139 1.452698 4.879827 12.297242 14 C 4.477387 2.894809 2.441112 3.775354 11.366228 15 C 4.984221 3.830531 3.328431 3.622698 11.002917 16 C 5.603179 4.336767 4.249384 4.060205 11.188158 17 C 6.230883 5.323801 5.201383 4.852972 11.438089 18 C 6.537757 6.007438 5.584877 5.108822 11.284032 19 C 5.775457 5.477410 4.797748 5.057222 11.480771 20 C 4.851054 4.374978 3.584648 4.547005 11.505155 21 C 5.805765 4.364820 3.778619 2.407800 9.942161 22 C 7.091288 5.397563 5.044004 1.298496 8.870213 23 C 9.173368 7.228150 7.161388 2.302429 7.769368 24 C 9.309952 7.557624 7.246068 1.377592 6.861737 25 C 10.645654 8.970276 8.571737 2.457695 5.387487 26 C 11.815643 10.025247 9.739053 3.742190 4.827023 27 C 13.054003 11.325607 10.970243 4.877028 3.506272 28 C 13.244674 11.682024 11.174565 5.071765 2.591430 29 C 12.219642 10.798141 10.180173 4.217709 3.507905 30 C 10.890343 9.427292 8.843139 2.833885 4.829233 31 C 14.606664 13.087161 12.542506 6.472351 1.157092 32 H 2.149736 2.100625 3.134105 8.591842 16.202024 33 H 2.147305 3.227909 2.130449 7.358763 14.539249 34 H 5.872193 4.286034 4.485985 4.164455 11.293855 35 H 7.588183 7.090828 6.664607 5.515329 11.009965 36 H 6.076027 4.914065 4.063921 2.552753 9.683558 37 H 10.021831 7.995472 8.047552 3.344920 7.736394 38 H 11.847070 9.934988 9.792206 4.101743 5.628003 39 H 13.958945 12.160557 11.874936 5.842689 3.486281 40 H 12.546748 11.276904 10.552466 4.847034 3.489017 41 H 10.120006 8.804373 8.112315 2.452707 5.647491 42 H 3.936622 3.309473 2.068679 4.955296 12.111186 43 H 4.151177 2.764845 2.080602 5.037352 12.308312 11 12 13 14 15 11 C 0.000000 12 C 2.092460 0.000000 13 C 3.480927 2.541894 0.000000 14 C 4.070877 3.607233 1.515893 0.000000 15 C 4.754485 4.152596 2.689392 1.555865 0.000000 16 C 5.156382 5.060725 3.902218 2.590576 1.484862 17 C 5.927248 5.774337 4.996945 3.822540 2.457349 18 C 6.526279 5.937069 5.311536 4.363901 2.819656 19 C 5.973844 5.014289 4.496117 3.860306 2.419206 20 C 5.007662 3.948957 3.174454 2.667329 1.475247 21 C 5.513650 4.813600 2.597201 1.472080 1.574771 22 C 6.620389 6.181931 3.868490 2.619929 2.689194 23 C 8.482155 8.394317 6.063503 4.793152 4.902196 24 C 8.801211 8.387285 6.014744 4.835161 4.754934 25 C 10.206709 9.661711 7.284745 6.184928 5.993771 26 C 11.281127 10.883264 8.478053 7.339294 7.208752 27 C 12.576363 12.075155 9.672541 8.583804 8.384268 28 C 12.903861 12.185733 9.836342 8.842863 8.535560 29 C 11.983934 11.114861 8.834694 7.917636 7.543662 30 C 10.618932 9.811312 7.512067 6.550721 6.214973 31 C 14.302533 13.522635 11.191111 10.235286 9.893323 32 H 1.080574 3.136384 4.463466 4.894091 5.542341 33 H 3.150359 1.079842 2.885528 4.046101 4.422187 34 H 5.184562 5.454114 4.170610 2.766825 2.222232 35 H 7.597213 6.991170 6.338115 5.352840 3.799442 36 H 5.997899 4.933068 2.758470 2.181801 2.208407 37 H 9.242084 9.309833 7.004572 5.734101 5.879458 38 H 11.198294 10.998048 8.596059 7.404435 7.378658 39 H 13.420973 13.013890 10.595258 9.481983 9.320366 40 H 12.421642 11.394395 9.205330 8.390270 7.943484 41 H 9.952288 8.999454 6.783995 5.914395 5.510374 42 H 4.150439 2.673074 1.085653 2.174247 2.894222 43 H 3.885281 3.188413 1.093083 2.117428 3.545915 16 17 18 19 20 16 C 0.000000 17 C 1.343362 0.000000 18 C 2.412742 1.452656 0.000000 19 C 2.747475 2.360805 1.341443 0.000000 20 C 2.440266 2.731995 2.355436 1.326427 0.000000 21 C 2.641983 3.731181 4.051722 3.623550 2.647249 22 C 3.129753 4.168437 4.675657 4.596685 3.886933 23 C 4.791028 5.649409 6.372531 6.654190 6.162919 24 C 4.892070 5.636312 6.054137 6.214100 5.794920 25 C 6.149530 6.723408 6.952432 7.132305 6.857288 26 C 7.210535 7.762372 8.101677 8.399646 8.154783 27 C 8.419030 8.871299 9.077030 9.371215 9.213954 28 C 8.712116 9.076714 9.059365 9.252733 9.168176 29 C 7.863539 8.212305 8.052970 8.124051 8.040984 30 C 6.555472 7.002274 6.939690 6.987079 6.807334 31 C 10.075360 10.370070 10.269363 10.465167 10.446763 32 H 5.716259 6.427521 7.155348 6.747340 5.874877 33 H 5.494598 6.103678 6.012027 4.919035 3.911022 34 H 1.081439 2.106945 3.397665 3.828435 3.427216 35 H 3.301923 2.192654 1.088075 2.157961 3.324851 36 H 3.482187 4.384931 4.367035 3.690284 2.721689 37 H 5.621035 6.427422 7.238616 7.622994 7.173275 38 H 7.249940 7.865878 8.388518 8.761343 8.464440 39 H 9.273408 9.721206 9.998071 10.355694 10.205253 40 H 8.362735 8.631804 8.295163 8.276340 8.259144 41 H 6.013259 6.445299 6.239148 6.143307 5.951331 42 H 4.298309 5.231732 5.247394 4.228539 2.932187 43 H 4.685358 5.880975 6.285369 5.518448 4.198272 21 22 23 24 25 21 C 0.000000 22 C 1.477138 0.000000 23 C 3.890582 2.425097 0.000000 24 C 3.615055 2.220021 1.364913 0.000000 25 C 4.862123 3.587783 2.539602 1.474402 0.000000 26 C 6.101514 4.727768 3.026954 2.508006 1.398927 27 C 7.280514 5.975308 4.408988 3.777048 2.419619 28 C 7.444352 6.306887 5.214198 4.270324 2.796058 29 C 6.473081 5.509900 4.952967 3.761123 2.419300 30 C 5.115235 4.126072 3.772043 2.483567 1.398446 31 C 8.820151 7.723326 6.625016 5.704650 4.230395 32 H 6.345887 7.338816 9.024433 9.469128 10.906280 33 H 5.021938 6.465866 8.790489 8.619392 9.798531 34 H 2.971085 3.111102 4.360186 4.759207 6.105854 35 H 4.862877 5.293816 6.749547 6.344259 7.060759 36 H 1.084822 2.121069 4.471960 3.897686 4.924144 37 H 4.933122 3.483811 1.079522 2.207050 2.943222 38 H 6.306500 4.853586 2.727843 2.736932 2.159521 39 H 8.227346 6.870759 5.069206 4.651422 3.402327 40 H 6.926545 6.141702 5.894140 4.628687 3.402135 41 H 4.449607 3.719861 4.034607 2.670311 2.141938 42 H 2.769289 4.157419 6.488141 6.211860 7.349799 43 H 3.047386 4.054745 6.022195 6.051985 7.311487 26 27 28 29 30 26 C 0.000000 27 C 1.383193 0.000000 28 C 2.406678 1.398123 0.000000 29 C 2.781362 2.418757 1.397127 0.000000 30 C 2.407943 2.782342 2.407191 1.384095 0.000000 31 C 3.717994 2.453205 1.434338 2.454057 3.719607 32 H 11.913695 13.238717 13.645467 12.783922 11.407676 33 H 11.081501 12.203498 12.191317 11.043735 9.795205 34 H 7.025332 8.305482 8.768143 8.058015 6.731312 35 H 8.150349 9.012468 8.923572 7.944829 6.956341 36 H 6.253448 7.309822 7.285184 6.185797 4.898806 37 H 2.914009 4.249484 5.290595 5.312506 4.313572 38 H 1.083971 2.129281 3.382790 3.865258 3.396377 39 H 2.145263 1.083855 2.153435 3.400218 3.866189 40 H 3.865355 3.400284 2.152295 1.084003 2.146041 41 H 3.385162 3.864850 3.392162 2.145468 1.082576 42 H 8.625676 9.730485 9.739177 8.634546 7.372722 43 H 8.429602 9.628372 9.853183 8.921554 7.615617 31 32 33 34 35 31 C 0.000000 32 H 15.058999 0.000000 33 H 13.479788 4.165170 0.000000 34 H 10.161980 5.606119 6.043543 0.000000 35 H 10.049248 8.200063 7.010390 4.187075 0.000000 36 H 8.598773 6.925511 4.914244 3.980227 5.106583 37 H 6.630729 9.703021 9.762248 5.063765 7.559766 38 H 4.580636 11.751032 11.297064 6.905186 8.493016 39 H 2.671886 14.040134 13.183516 9.080431 9.911799 40 H 2.673146 13.271031 11.222562 8.675425 8.129656 41 H 4.596800 10.793449 8.908656 6.334198 6.302536 42 H 11.039826 5.200464 2.583431 4.781707 6.218926 43 H 11.204472 4.786583 3.563369 4.771352 7.291045 36 37 38 39 40 36 H 0.000000 37 H 5.544043 0.000000 38 H 6.617627 2.247085 0.000000 39 H 8.313715 4.698434 2.453154 0.000000 40 H 6.495456 6.334329 4.949228 4.294275 0.000000 41 H 4.080078 4.784228 4.287489 4.948705 2.478695 42 H 2.514330 7.493126 8.874902 10.706090 8.882302 43 H 3.180544 6.900577 8.493373 10.510218 9.337983 41 42 43 41 H 0.000000 42 H 6.536841 0.000000 43 H 6.965869 1.777394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3174545 0.0636606 0.0614851 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2857.6977425849 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.002138 0.002108 -0.000952 Rot= 1.000000 -0.000049 0.000014 -0.000090 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2647. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2397 2013. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2647. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2474 2407. Error on total polarization charges = 0.00586 SCF Done: E(RCAM-B3LYP) = -1754.10999861 A.U. after 12 cycles NFock= 12 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 0.000277422 -0.000278589 -0.000061800 2 9 -0.000425103 -0.000237230 -0.000026097 3 9 -0.000092751 -0.000500377 0.000036406 4 8 -0.000290485 0.000467222 0.001283448 5 1 0.000182345 -0.000272095 -0.000302545 6 7 0.000222496 0.000098118 -0.001000894 7 7 0.000006121 0.000333254 -0.000027452 8 7 0.000105027 -0.000360854 -0.000672126 9 7 -0.000002866 0.000032760 0.000388030 10 7 -0.000021961 0.000021610 0.000089358 11 6 0.000575167 0.000984307 0.000495864 12 6 -0.000670646 -0.000640984 0.000220364 13 6 -0.000099230 -0.000166193 0.000300390 14 6 -0.000246066 -0.000925920 0.000088178 15 6 -0.000273963 0.001273581 -0.000537082 16 6 0.000029076 -0.000276422 0.000042636 17 6 0.000518463 0.000694778 0.000224401 18 6 -0.000444609 -0.001006489 -0.000204769 19 6 0.000140047 0.001625752 -0.000106021 20 6 0.000448651 -0.001170296 0.000365330 21 6 0.000194120 -0.000446013 0.000176519 22 6 -0.000396732 -0.000150319 -0.000096486 23 6 -0.000063638 0.000208497 -0.000177325 24 6 0.000196455 0.000186314 -0.000098679 25 6 0.000062857 0.000190148 0.000013420 26 6 0.000029461 -0.000042556 -0.000134024 27 6 -0.000052957 0.000079664 0.000201370 28 6 -0.000020472 -0.000073957 0.000014922 29 6 -0.000036981 0.000174582 0.000203965 30 6 -0.000020658 -0.000301543 -0.000155042 31 6 0.000037367 -0.000023780 -0.000149709 32 1 0.000022749 0.000091388 0.000059404 33 1 0.000056750 -0.000015482 -0.000043096 34 1 0.000011282 0.000063573 -0.000051882 35 1 0.000024440 0.000027042 -0.000036270 36 1 0.000015292 0.000064179 -0.000101569 37 1 0.000016842 -0.000013875 -0.000118762 38 1 0.000000323 0.000030546 0.000013512 39 1 0.000012437 0.000024887 -0.000009849 40 1 -0.000009986 -0.000046347 -0.000007742 41 1 0.000011513 0.000014235 -0.000018655 42 1 -0.000150621 0.000165195 -0.000192542 43 1 0.000123023 0.000097694 0.000112898 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625752 RMS 0.000372212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001884079 RMS 0.000336421 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= -1.14D-04 DEPred=-1.57D-04 R= 7.24D-01 TightC=F SS= 1.41D+00 RLast= 5.43D-02 DXNew= 5.0454D-01 1.6295D-01 Trust test= 7.24D-01 RLast= 5.43D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00590 0.01004 0.01066 0.01106 0.01216 Eigenvalues --- 0.01434 0.01585 0.01632 0.01633 0.01641 Eigenvalues --- 0.01719 0.01803 0.01805 0.01918 0.01940 Eigenvalues --- 0.02030 0.02115 0.02123 0.02125 0.02173 Eigenvalues --- 0.02178 0.02182 0.02208 0.02209 0.02229 Eigenvalues --- 0.02235 0.02240 0.02278 0.02397 0.02490 Eigenvalues --- 0.02510 0.02526 0.02556 0.02584 0.02663 Eigenvalues --- 0.02753 0.02848 0.04523 0.04579 0.04957 Eigenvalues --- 0.05699 0.09114 0.09223 0.11208 0.12632 Eigenvalues --- 0.14917 0.15722 0.15895 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16045 0.17441 0.19792 0.20479 0.21735 Eigenvalues --- 0.22057 0.22454 0.22686 0.22965 0.23306 Eigenvalues --- 0.23518 0.23854 0.23976 0.24294 0.24369 Eigenvalues --- 0.24573 0.24818 0.24941 0.24997 0.24999 Eigenvalues --- 0.25000 0.25000 0.29445 0.30318 0.30424 Eigenvalues --- 0.31229 0.32414 0.33267 0.33949 0.34466 Eigenvalues --- 0.34878 0.34998 0.35226 0.35278 0.35371 Eigenvalues --- 0.35436 0.35457 0.35477 0.35643 0.35788 Eigenvalues --- 0.35890 0.35972 0.35987 0.36480 0.37976 Eigenvalues --- 0.40346 0.42119 0.42727 0.45983 0.46022 Eigenvalues --- 0.47042 0.47511 0.47986 0.48457 0.48778 Eigenvalues --- 0.49833 0.50563 0.51767 0.52444 0.53676 Eigenvalues --- 0.55268 0.55294 0.56722 0.58838 0.59802 Eigenvalues --- 0.61910 0.64815 1.22517 RFO step: Lambda=-1.50694680D-04 EMin= 5.90248430D-03 Quartic linear search produced a step of -0.21498. Iteration 1 RMS(Cart)= 0.03048131 RMS(Int)= 0.00024428 Iteration 2 RMS(Cart)= 0.00050315 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29652 -0.00006 0.00002 -0.00017 -0.00016 3.29636 R2 3.24259 -0.00004 0.00025 -0.00091 -0.00066 3.24193 R3 2.53587 0.00047 -0.00051 0.00231 0.00180 2.53767 R4 2.56050 -0.00021 0.00040 -0.00161 -0.00121 2.55929 R5 1.85433 0.00040 0.00114 -0.00308 -0.00194 1.85239 R6 2.60985 -0.00028 0.00012 -0.00084 -0.00072 2.60913 R7 2.55698 -0.00046 -0.00043 0.00073 0.00030 2.55728 R8 2.49308 -0.00008 -0.00076 0.00235 0.00159 2.49467 R9 2.56222 -0.00075 -0.00010 -0.00077 -0.00087 2.56135 R10 2.49305 0.00028 0.00012 -0.00003 0.00009 2.49314 R11 2.53468 0.00004 0.00058 -0.00182 -0.00124 2.53344 R12 2.74520 0.00091 -0.00011 0.00226 0.00215 2.74735 R13 2.45380 0.00018 -0.00019 0.00084 0.00065 2.45445 R14 2.60327 -0.00035 -0.00042 0.00079 0.00038 2.60365 R15 2.18659 0.00009 -0.00228 0.00747 0.00519 2.19178 R16 2.04199 -0.00011 0.00008 -0.00050 -0.00042 2.04157 R17 2.04061 -0.00000 0.00014 -0.00044 -0.00031 2.04030 R18 2.86462 0.00052 0.00025 0.00050 0.00076 2.86538 R19 2.05159 0.00007 0.00024 -0.00063 -0.00039 2.05120 R20 2.06563 0.00006 0.00037 -0.00108 -0.00070 2.06493 R21 2.94016 -0.00020 -0.00048 0.00202 0.00154 2.94170 R22 2.78183 -0.00020 0.00036 -0.00164 -0.00127 2.78056 R23 2.80598 -0.00018 0.00042 -0.00195 -0.00153 2.80445 R24 2.78781 -0.00080 0.00026 -0.00273 -0.00246 2.78535 R25 2.97589 0.00054 -0.00018 0.00121 0.00102 2.97691 R26 2.53859 0.00001 0.00009 -0.00031 -0.00022 2.53837 R27 2.04362 -0.00007 0.00009 -0.00043 -0.00034 2.04328 R28 2.74512 -0.00026 0.00026 -0.00126 -0.00100 2.74412 R29 2.53496 0.00069 -0.00040 0.00232 0.00192 2.53688 R30 2.05616 -0.00001 0.00014 -0.00049 -0.00035 2.05581 R31 2.50658 0.00083 -0.00045 0.00256 0.00211 2.50869 R32 2.79139 -0.00010 0.00005 -0.00039 -0.00034 2.79105 R33 2.05002 0.00002 0.00024 -0.00074 -0.00050 2.04951 R34 2.57931 0.00014 0.00006 -0.00002 0.00004 2.57935 R35 2.04000 -0.00005 0.00018 -0.00070 -0.00052 2.03949 R36 2.78622 0.00007 -0.00005 0.00034 0.00029 2.78650 R37 2.64359 0.00003 -0.00016 0.00058 0.00042 2.64401 R38 2.64268 -0.00017 -0.00020 0.00035 0.00015 2.64283 R39 2.61386 0.00018 0.00017 -0.00027 -0.00010 2.61376 R40 2.04841 -0.00003 0.00029 -0.00101 -0.00072 2.04769 R41 2.64207 -0.00007 -0.00013 0.00029 0.00016 2.64223 R42 2.04819 -0.00003 0.00019 -0.00067 -0.00048 2.04771 R43 2.64019 -0.00002 -0.00005 0.00015 0.00009 2.64028 R44 2.71051 -0.00006 0.00007 -0.00033 -0.00026 2.71024 R45 2.61556 0.00021 0.00019 -0.00028 -0.00009 2.61547 R46 2.04847 -0.00005 0.00017 -0.00067 -0.00050 2.04797 R47 2.04577 0.00003 0.00018 -0.00054 -0.00035 2.04542 A1 1.55304 -0.00028 -0.00064 0.00118 0.00054 1.55358 A2 1.87119 0.00025 0.00018 0.00065 0.00083 1.87202 A3 1.79881 -0.00097 -0.00085 -0.00045 -0.00130 1.79751 A4 1.79629 -0.00026 -0.00066 0.00119 0.00053 1.79682 A5 1.90623 -0.00027 -0.00032 0.00007 -0.00025 1.90598 A6 2.09207 0.00138 0.00008 0.00413 0.00421 2.09628 A7 2.28474 -0.00111 0.00024 -0.00422 -0.00397 2.28077 A8 1.95611 -0.00015 0.00003 -0.00057 -0.00055 1.95557 A9 1.99738 0.00075 0.00110 -0.00098 0.00012 1.99751 A10 2.15912 -0.00040 -0.00074 0.00101 0.00027 2.15939 A11 2.12668 -0.00036 -0.00036 -0.00003 -0.00039 2.12629 A12 1.92602 0.00075 0.00073 0.00017 0.00090 1.92691 A13 2.21203 -0.00043 -0.00072 0.00082 0.00010 2.21213 A14 2.14510 -0.00032 -0.00002 -0.00094 -0.00097 2.14414 A15 1.93062 0.00188 0.00112 0.00342 0.00452 1.93514 A16 1.89021 -0.00107 -0.00091 -0.00532 -0.00623 1.88398 A17 1.89901 -0.00009 -0.00009 0.00533 0.00522 1.90423 A18 1.96060 -0.00068 -0.00057 -0.00384 -0.00441 1.95619 A19 1.87440 -0.00029 0.00034 0.00178 0.00209 1.87648 A20 1.90818 0.00027 0.00013 -0.00100 -0.00085 1.90733 A21 1.96727 0.00101 -0.00006 0.00517 0.00512 1.97239 A22 2.00989 0.00019 0.00130 -0.00078 0.00051 2.01040 A23 2.00324 -0.00046 -0.00076 -0.00101 -0.00177 2.00148 A24 2.13294 -0.00103 -0.00045 -0.00321 -0.00367 2.12927 A25 2.10712 -0.00051 -0.00002 -0.00350 -0.00353 2.10359 A26 2.03910 0.00027 0.00028 0.00103 0.00130 2.04040 A27 2.15127 -0.00044 -0.00084 -0.00221 -0.00305 2.14823 A28 1.93822 0.00016 0.00014 0.00038 0.00051 1.93873 A29 2.08382 -0.00003 0.00036 -0.00115 -0.00079 2.08303 A30 2.10149 0.00001 -0.00017 0.00236 0.00219 2.10368 A31 2.10439 -0.00017 -0.00007 -0.00080 -0.00087 2.10352 A32 2.07943 0.00010 0.00020 -0.00007 0.00013 2.07956 A33 2.09930 0.00007 -0.00014 0.00088 0.00075 2.10004 A34 2.11200 -0.00023 0.00009 -0.00097 -0.00089 2.11111 A35 2.07402 -0.00001 0.00002 -0.00006 -0.00004 2.07398 A36 2.08115 0.00024 -0.00018 0.00135 0.00117 2.08231 A37 2.01185 0.00026 -0.00009 0.00160 0.00152 2.01336 A38 2.07009 -0.00009 -0.00014 -0.00003 -0.00016 2.06993 A39 2.18126 -0.00016 -0.00014 -0.00037 -0.00051 2.18075 A40 2.16395 -0.00097 0.00068 -0.00486 -0.00418 2.15977 A41 2.06184 -0.00084 -0.00041 -0.00156 -0.00197 2.05986 A42 2.12716 0.00026 0.00062 -0.00152 -0.00090 2.12626 A43 2.08263 0.00056 -0.00048 0.00310 0.00263 2.08525 A44 2.18746 0.00029 0.00006 -0.00062 -0.00056 2.18690 A45 2.03026 -0.00035 0.00041 -0.00110 -0.00069 2.02957 A46 2.15604 0.00048 0.00074 -0.00190 -0.00117 2.15487 A47 1.93603 -0.00050 -0.00037 -0.00022 -0.00059 1.93543 A48 1.93452 0.00009 -0.00044 0.00200 0.00156 1.93608 A49 1.98860 0.00027 0.00047 -0.00066 -0.00020 1.98840 A50 2.19657 -0.00020 0.00004 -0.00078 -0.00074 2.19583 A51 2.09783 -0.00007 -0.00051 0.00140 0.00088 2.09872 A52 1.93414 0.00023 0.00051 -0.00094 -0.00043 1.93371 A53 2.10272 -0.00022 -0.00001 -0.00089 -0.00089 2.10183 A54 2.24632 -0.00001 -0.00051 0.00182 0.00131 2.24763 A55 1.99284 -0.00007 -0.00039 0.00095 0.00056 1.99340 A56 2.07672 -0.00004 -0.00019 0.00052 0.00034 2.07706 A57 2.21362 0.00011 0.00057 -0.00147 -0.00090 2.21272 A58 2.12167 0.00006 0.00045 -0.00126 -0.00081 2.12086 A59 2.08789 -0.00002 -0.00017 0.00049 0.00032 2.08821 A60 2.07363 -0.00004 -0.00028 0.00077 0.00049 2.07412 A61 2.10918 0.00003 0.00018 -0.00050 -0.00032 2.10886 A62 2.10017 -0.00000 -0.00031 0.00102 0.00071 2.10088 A63 2.07383 -0.00002 0.00013 -0.00052 -0.00039 2.07344 A64 2.09149 -0.00002 0.00029 -0.00098 -0.00070 2.09079 A65 2.10018 0.00002 0.00025 -0.00072 -0.00047 2.09971 A66 2.09151 -0.00000 -0.00054 0.00171 0.00117 2.09268 A67 2.09154 0.00001 -0.00064 0.00212 0.00148 2.09301 A68 2.09461 0.00001 0.00027 -0.00084 -0.00058 2.09404 A69 2.09703 -0.00002 0.00038 -0.00127 -0.00090 2.09614 A70 2.09235 -0.00003 0.00048 -0.00165 -0.00117 2.09118 A71 2.09091 0.00001 -0.00059 0.00194 0.00135 2.09227 A72 2.09993 0.00001 0.00011 -0.00029 -0.00019 2.09974 A73 2.10819 0.00005 -0.00002 0.00024 0.00022 2.10841 A74 2.07405 -0.00003 -0.00041 0.00123 0.00083 2.07488 A75 2.10094 -0.00003 0.00043 -0.00148 -0.00105 2.09989 A76 3.14130 -0.00003 -0.00013 -0.00098 -0.00111 3.14019 A77 3.14180 0.00001 0.00006 0.00041 0.00047 3.14227 D1 0.00879 0.00015 0.00094 0.00333 0.00427 0.01306 D2 3.12977 0.00008 0.00055 0.00087 0.00142 3.13119 D3 -0.00844 -0.00013 -0.00081 -0.00324 -0.00405 -0.01249 D4 3.13641 -0.00005 -0.00044 -0.00106 -0.00150 3.13491 D5 -0.79636 0.00008 -0.00053 0.00236 0.00182 -0.79454 D6 1.76257 -0.00005 0.00047 0.00298 0.00345 1.76603 D7 2.98312 0.00021 0.00058 0.00281 0.00339 2.98651 D8 -0.00910 0.00002 0.00005 0.00055 0.00060 -0.00850 D9 3.13425 -0.00004 -0.00021 -0.00064 -0.00085 3.13340 D10 0.00822 0.00004 0.00038 0.00033 0.00070 0.00892 D11 -3.12423 -0.00007 0.00096 -0.00503 -0.00408 -3.12831 D12 -0.00059 0.00010 0.00066 0.00128 0.00194 0.00135 D13 3.12468 0.00007 0.00073 0.00055 0.00128 3.12596 D14 0.00612 -0.00007 -0.00044 -0.00114 -0.00158 0.00453 D15 -3.13720 -0.00002 -0.00018 0.00002 -0.00016 -3.13736 D16 -0.00508 -0.00010 -0.00068 -0.00105 -0.00173 -0.00681 D17 3.12779 0.00001 -0.00124 0.00408 0.00284 3.13062 D18 -3.12795 -0.00010 -0.00076 -0.00033 -0.00109 -3.12904 D19 0.00492 0.00001 -0.00132 0.00480 0.00348 0.00840 D20 -0.89000 -0.00038 -0.00277 -0.00006 -0.00284 -0.89284 D21 -3.04563 -0.00003 -0.00218 0.00610 0.00392 -3.04171 D22 1.16503 0.00031 -0.00176 0.00732 0.00557 1.17060 D23 2.23120 -0.00039 -0.00270 -0.00089 -0.00359 2.22761 D24 0.07558 -0.00005 -0.00210 0.00527 0.00317 0.07874 D25 -1.99695 0.00030 -0.00169 0.00649 0.00482 -1.99214 D26 -0.00656 -0.00012 -0.00080 -0.00243 -0.00323 -0.00979 D27 -3.12883 -0.00005 -0.00044 -0.00010 -0.00054 -3.12936 D28 -0.00018 0.00001 0.00016 -0.00017 -0.00001 -0.00019 D29 -3.14046 0.00003 0.00027 0.00089 0.00116 -3.13930 D30 1.12795 0.00083 0.00336 0.03439 0.03776 1.16571 D31 -1.38428 0.00043 0.00160 0.03250 0.03411 -1.35017 D32 -2.69391 0.00076 0.00186 0.03521 0.03707 -2.65683 D33 -3.04080 0.00032 0.00259 0.02734 0.02994 -3.01087 D34 0.73015 -0.00008 0.00084 0.02545 0.02629 0.75644 D35 -0.57947 0.00025 0.00109 0.02817 0.02926 -0.55022 D36 -0.94210 0.00005 0.00263 0.02497 0.02760 -0.91450 D37 2.82885 -0.00034 0.00088 0.02307 0.02395 2.85280 D38 1.51923 -0.00002 0.00114 0.02579 0.02692 1.54614 D39 -0.04682 -0.00029 -0.00181 0.00160 -0.00020 -0.04702 D40 -2.56716 -0.00034 -0.00111 0.00285 0.00174 -2.56542 D41 2.45143 0.00037 -0.00047 0.00545 0.00497 2.45641 D42 -0.06891 0.00032 0.00022 0.00670 0.00692 -0.06199 D43 0.10172 -0.00007 -0.00102 -0.00136 -0.00238 0.09934 D44 2.66482 0.00000 -0.00108 -0.00019 -0.00127 2.66355 D45 -2.34664 -0.00052 0.00024 -0.00439 -0.00414 -2.35078 D46 0.21647 -0.00045 0.00018 -0.00322 -0.00303 0.21343 D47 -2.88605 0.00011 0.00062 0.00208 0.00270 -2.88335 D48 0.26819 0.00008 0.00077 0.00147 0.00224 0.27043 D49 -0.29309 -0.00006 -0.00034 0.00003 -0.00031 -0.29340 D50 2.86115 -0.00009 -0.00019 -0.00058 -0.00077 2.86038 D51 2.27369 0.00018 0.00010 0.00345 0.00355 2.27724 D52 -0.85526 0.00015 0.00026 0.00284 0.00309 -0.85217 D53 0.09320 0.00022 0.00103 -0.00049 0.00054 0.09375 D54 3.07511 0.00015 -0.00071 -0.00049 -0.00120 3.07391 D55 -2.45818 0.00012 0.00162 0.00044 0.00205 -2.45613 D56 0.52372 0.00005 -0.00012 0.00043 0.00031 0.52403 D57 1.26486 -0.00010 0.00096 -0.00169 -0.00073 1.26413 D58 -2.03642 -0.00017 -0.00077 -0.00170 -0.00247 -2.03890 D59 -0.19436 0.00016 0.00051 0.00125 0.00176 -0.19260 D60 -2.55512 0.00008 0.00086 0.00044 0.00130 -2.55381 D61 2.31825 0.00046 0.00113 0.00418 0.00531 2.32357 D62 -0.04250 0.00039 0.00148 0.00338 0.00485 -0.03764 D63 3.13562 0.00005 0.00080 -0.00086 -0.00006 3.13555 D64 -0.19960 0.00011 0.00040 0.00100 0.00140 -0.19820 D65 -0.01876 0.00008 0.00064 -0.00025 0.00039 -0.01837 D66 2.92921 0.00014 0.00024 0.00161 0.00186 2.93107 D67 -2.82493 -0.00003 -0.00049 0.00029 -0.00020 -2.82512 D68 0.51938 -0.00002 0.00131 -0.00572 -0.00441 0.51497 D69 0.50605 -0.00007 -0.00011 -0.00142 -0.00153 0.50452 D70 -2.43283 -0.00006 0.00169 -0.00743 -0.00574 -2.43857 D71 -0.27913 0.00001 -0.00036 0.00165 0.00129 -0.27783 D72 2.64505 0.00002 -0.00229 0.00817 0.00588 2.65092 D73 2.72858 -0.00014 -0.00147 -0.00090 -0.00236 2.72622 D74 -0.24713 0.00004 0.00045 -0.00091 -0.00047 -0.24759 D75 -0.13703 -0.00002 -0.00004 0.00493 0.00489 -0.13215 D76 2.98276 -0.00009 -0.00044 0.00231 0.00186 2.98462 D77 1.19520 0.00019 0.00011 0.00466 0.00477 1.19997 D78 -1.96819 0.00012 -0.00029 0.00204 0.00175 -1.96644 D79 -2.72666 0.00004 -0.00021 0.00463 0.00442 -2.72225 D80 0.39313 -0.00003 -0.00061 0.00201 0.00139 0.39452 D81 0.00680 0.00010 0.00056 0.00267 0.00322 0.01003 D82 -3.13623 0.00008 0.00043 0.00152 0.00195 -3.13428 D83 -3.13838 0.00001 0.00015 0.00024 0.00039 -3.13799 D84 0.00178 -0.00002 0.00003 -0.00091 -0.00088 0.00090 D85 -3.09652 -0.00002 0.00010 -0.00163 -0.00153 -3.09805 D86 0.04518 -0.00002 0.00011 -0.00168 -0.00157 0.04361 D87 0.04658 0.00001 0.00022 -0.00043 -0.00021 0.04637 D88 -3.09492 0.00001 0.00024 -0.00048 -0.00024 -3.09516 D89 -3.13943 -0.00000 -0.00004 0.00009 0.00004 -3.13939 D90 0.00516 -0.00000 0.00003 -0.00014 -0.00011 0.00505 D91 0.00206 -0.00000 -0.00006 0.00014 0.00008 0.00214 D92 -3.13653 -0.00000 0.00002 -0.00009 -0.00007 -3.13661 D93 3.14011 -0.00000 -0.00001 -0.00002 -0.00003 3.14009 D94 -0.00116 0.00000 0.00007 -0.00021 -0.00013 -0.00129 D95 -0.00138 -0.00000 0.00000 -0.00007 -0.00006 -0.00144 D96 3.14053 0.00000 0.00009 -0.00026 -0.00017 3.14036 D97 -0.00134 0.00000 0.00006 -0.00008 -0.00002 -0.00137 D98 -3.14133 0.00000 0.00006 -0.00013 -0.00008 -3.14141 D99 3.13730 0.00000 -0.00002 0.00015 0.00013 3.13742 D100 -0.00269 0.00000 -0.00002 0.00009 0.00007 -0.00262 D101 -0.00009 -0.00000 0.00001 -0.00005 -0.00004 -0.00013 D102 -3.14065 -0.00000 0.00001 -0.00011 -0.00010 -3.14075 D103 3.13991 0.00000 0.00001 0.00000 0.00001 3.13992 D104 -0.00065 -0.00000 0.00001 -0.00005 -0.00005 -0.00070 D105 0.00076 -0.00000 -0.00006 0.00012 0.00006 0.00082 D106 -3.14149 0.00000 -0.00005 0.00018 0.00013 -3.14136 D107 3.14132 -0.00000 -0.00006 0.00018 0.00012 3.14144 D108 -0.00093 0.00000 -0.00005 0.00024 0.00019 -0.00074 D109 -0.00001 0.00000 0.00006 -0.00006 -0.00001 -0.00002 D110 3.14126 0.00000 -0.00003 0.00013 0.00010 3.14136 D111 -3.14094 0.00000 0.00005 -0.00012 -0.00008 -3.14102 D112 0.00033 -0.00000 -0.00004 0.00007 0.00003 0.00036 Item Value Threshold Converged? Maximum Force 0.001884 0.000002 NO RMS Force 0.000336 0.000001 NO Maximum Displacement 0.194388 0.000006 NO RMS Displacement 0.030504 0.000004 NO Predicted change in Energy=-8.520628D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.655631 5.301813 7.289074 2 9 0 -1.141183 7.895760 3.747505 3 9 0 3.816327 9.683256 3.856952 4 8 0 3.126600 5.673072 4.886963 5 1 0 3.396255 5.403653 3.983869 6 7 0 5.367937 7.408729 0.993144 7 7 0 4.548149 5.988399 2.529484 8 7 0 5.015245 7.110806 3.128777 9 7 0 2.000887 7.550971 8.467892 10 7 0 -0.381387 9.357135 15.470534 11 6 0 4.779437 6.217733 1.251010 12 6 0 5.493744 7.943612 2.193476 13 6 0 4.922970 7.259267 4.572066 14 6 0 3.510965 6.988638 5.053885 15 6 0 2.370838 8.036904 4.897333 16 6 0 1.029133 7.520033 4.529796 17 6 0 0.073660 8.354949 4.089002 18 6 0 0.272708 9.788534 4.206820 19 6 0 1.551288 10.196232 4.171946 20 6 0 2.588626 9.386179 4.345486 21 6 0 3.004554 7.625769 6.279713 22 6 0 2.251226 6.940235 7.349269 23 6 0 1.024791 5.504437 8.871512 24 6 0 1.304151 6.752474 9.348387 25 6 0 0.935938 7.295944 10.668753 26 6 0 0.274053 6.514922 11.622447 27 6 0 -0.066946 7.040056 12.855749 28 6 0 0.253166 8.367061 13.158366 29 6 0 0.915614 9.156677 12.215088 30 6 0 1.251499 8.621508 10.983681 31 6 0 -0.097611 8.915349 14.436357 32 1 0 4.514230 5.501769 0.486666 33 1 0 5.912017 8.910691 2.429089 34 1 0 0.825782 6.463000 4.632008 35 1 0 -0.571535 10.409187 4.499305 36 1 0 3.605310 8.432659 6.685031 37 1 0 0.494765 4.698710 9.355923 38 1 0 0.021694 5.483510 11.406403 39 1 0 -0.579338 6.427465 13.588125 40 1 0 1.163586 10.185078 12.450452 41 1 0 1.764562 9.226001 10.246850 42 1 0 5.256397 8.260210 4.827277 43 1 0 5.579266 6.527612 5.049534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.205136 0.000000 3 F 5.970353 5.271056 0.000000 4 O 2.841077 4.944965 4.197407 0.000000 5 H 3.736914 5.182162 4.302042 0.980245 0.000000 6 N 7.606514 7.084656 3.972702 4.816423 4.105155 7 N 5.611752 6.122916 3.993708 2.770910 1.945257 8 N 5.645133 6.237033 2.930041 2.953858 2.503334 9 N 2.562718 5.680981 5.394742 4.197235 5.163767 10 N 9.355820 11.838172 12.353236 11.742668 12.721795 11 C 6.859686 6.640935 4.441663 4.030966 3.169296 12 C 6.904732 6.814658 2.933810 4.244243 3.749180 13 C 4.678597 6.152965 2.758944 2.417048 2.473891 14 C 3.359124 4.916501 2.964264 1.380693 1.915795 15 C 3.703062 3.698151 2.425347 2.481730 2.969832 16 C 3.595360 2.337396 3.591756 2.817481 3.221858 17 C 4.697311 1.342876 3.978166 4.141213 4.445316 18 C 5.616354 2.406793 3.562405 5.054139 5.388268 19 C 5.803681 3.566752 2.343666 4.842709 5.138880 20 C 5.120277 4.060838 1.354316 3.790748 4.079649 21 C 2.870396 4.865400 3.280549 2.401598 3.219026 22 C 1.744358 5.039263 4.708502 2.904295 3.872737 23 C 1.715554 6.055189 7.099367 4.508067 5.433513 24 C 2.543369 6.217446 6.712405 4.938697 5.913905 25 C 3.989580 7.251061 7.771521 6.392324 7.370319 26 C 4.707283 8.119379 9.104338 7.362912 8.326520 27 C 6.080842 9.211206 10.151092 8.693039 9.663428 28 C 6.768400 9.525263 10.047129 9.161348 10.140621 29 C 6.298668 8.804560 8.862836 8.409838 9.380391 30 C 4.983354 7.655970 7.648263 7.027036 7.996995 31 C 8.198485 10.787964 11.306300 10.587673 11.566919 32 H 7.381349 6.953270 5.415785 4.617085 3.672862 33 H 7.400019 7.246788 2.650955 4.927664 4.587561 34 H 3.016124 2.589228 4.462524 2.445966 2.854756 35 H 6.231240 2.684589 4.493654 6.021400 6.408151 36 H 3.737421 5.607719 3.099444 3.328292 4.063847 37 H 2.446060 6.659715 8.131246 5.277077 6.146101 38 H 4.433415 8.113566 9.435641 7.223536 8.154021 39 H 6.777922 9.965408 11.163234 9.487534 10.444868 40 H 7.122374 9.289468 9.007614 9.023191 9.976465 41 H 4.915237 7.242540 6.726784 6.573191 7.516495 42 H 5.270491 6.498289 2.245082 3.351549 3.511607 43 H 4.681135 6.980798 3.806349 2.602353 2.676651 6 7 8 9 10 6 N 0.000000 7 N 2.247160 0.000000 8 N 2.184967 1.355408 0.000000 9 N 8.199337 6.647922 6.147051 0.000000 10 N 15.698593 14.251999 13.656082 7.614095 0.000000 11 C 1.353255 1.319312 2.092653 7.847372 15.449428 12 C 1.320123 2.197705 1.340640 7.191837 14.587511 13 C 3.609573 2.434695 1.453835 4.878640 12.300970 14 C 4.484913 2.906687 2.446185 3.775182 11.369554 15 C 4.961844 3.813629 3.313356 3.622415 11.005014 16 C 5.598707 4.327890 4.244927 4.056336 11.183213 17 C 6.205565 5.296575 5.185478 4.851316 11.434628 18 C 6.477079 5.961030 5.551942 5.113710 11.290934 19 C 5.695768 5.420767 4.754687 5.065047 11.493363 20 C 4.782581 4.322326 3.542059 4.550566 11.514708 21 C 5.794869 4.373544 3.773123 2.408541 9.946527 22 C 7.094625 5.423300 5.047915 1.298840 8.872823 23 C 9.195539 7.271148 7.175175 2.303035 7.769665 24 C 9.314243 7.589781 7.251494 1.377792 6.863379 25 C 10.642967 9.000303 8.574745 2.458240 5.388966 26 C 11.820687 10.061168 9.745583 3.742535 4.828618 27 C 13.053554 11.359439 10.974864 4.877526 3.507823 28 C 13.231474 11.708034 11.173550 5.071595 2.594036 29 C 12.198793 10.818698 10.176129 4.218719 3.510032 30 C 10.873211 9.448524 8.840108 2.834929 4.831078 31 C 14.589795 13.111970 12.540296 6.472078 1.159838 32 H 2.149845 2.100253 3.133811 8.614876 16.227976 33 H 2.147988 3.226454 2.129167 7.322085 14.487427 34 H 5.896347 4.301380 4.497883 4.156748 11.283036 35 H 7.521519 7.045192 6.630970 5.525979 11.023195 36 H 6.045896 4.912425 4.047486 2.555415 9.691928 37 H 10.051273 8.043227 8.064136 3.345504 7.736733 38 H 11.862746 9.977144 9.803200 4.102005 5.628907 39 H 13.963041 12.197437 11.881257 5.842655 3.487923 40 H 12.516173 11.291279 10.544194 4.847718 3.491894 41 H 10.095438 8.819760 8.106044 2.454846 5.648819 42 H 3.929127 3.307959 2.064990 4.935123 12.094080 43 H 4.156360 2.775718 2.085076 5.053437 12.334213 11 12 13 14 15 11 C 0.000000 12 C 2.092160 0.000000 13 C 3.483505 2.540039 0.000000 14 C 4.082300 3.609062 1.516294 0.000000 15 C 4.733540 4.131838 2.687731 1.556682 0.000000 16 C 5.148904 5.056735 3.902789 2.591630 1.484053 17 C 5.896290 5.756695 4.994966 3.822679 2.455928 18 C 6.465141 5.892072 5.306179 4.363857 2.819072 19 C 5.897565 4.952939 4.489332 3.860934 2.420857 20 C 4.941102 3.892539 3.166111 2.664721 1.473943 21 C 5.515490 4.795250 2.594360 1.471408 1.575311 22 C 6.640981 6.172754 3.866893 2.618792 2.688676 23 C 8.525152 8.397457 6.063041 4.791471 4.900952 24 C 8.827858 8.376410 6.013813 4.834103 4.753890 25 C 10.228828 9.644863 7.284735 6.184816 5.993100 26 C 11.311654 10.871606 8.477875 7.338120 7.206948 27 C 12.602921 12.059094 9.672990 8.583308 8.382893 28 C 12.918664 12.160254 9.836607 8.842845 8.534530 29 C 11.990727 11.084381 8.835998 7.919537 7.544608 30 C 10.627764 9.783858 7.512936 6.552399 6.215972 31 C 14.314892 13.494283 11.191653 10.235469 9.892315 32 H 1.080352 3.136120 4.466134 4.906812 5.520418 33 H 3.150021 1.079680 2.880584 4.043376 4.404052 34 H 5.207946 5.470696 4.174277 2.768480 2.221434 35 H 7.533433 6.941435 6.333789 5.354860 3.800489 36 H 5.984401 4.896878 2.752762 2.180535 2.208259 37 H 9.292764 9.317716 7.003624 5.731384 5.877263 38 H 11.238648 10.994246 8.595580 7.402358 7.376062 39 H 13.452319 13.000733 10.595123 9.480440 9.317924 40 H 12.419408 11.356936 9.206645 8.392652 7.944918 41 H 9.953105 8.967060 6.785777 5.917990 5.513516 42 H 4.145949 2.663358 1.085446 2.171354 2.895034 43 H 3.894167 3.188955 1.092711 2.119063 3.548962 16 17 18 19 20 16 C 0.000000 17 C 1.343247 0.000000 18 C 2.413004 1.452126 0.000000 19 C 2.750044 2.362327 1.342460 0.000000 20 C 2.438953 2.730252 2.354696 1.327544 0.000000 21 C 2.641152 3.731094 4.054309 3.627940 2.648259 22 C 3.127156 4.168040 4.679992 4.602913 3.888340 23 C 4.786767 5.648227 6.377967 6.661535 6.164285 24 C 4.887085 5.634107 6.059475 6.222225 5.797870 25 C 6.143752 6.719981 6.957690 7.141346 6.861790 26 C 7.203200 7.757490 8.106050 8.407932 8.158156 27 C 8.411496 8.865922 9.081490 9.380222 9.218510 28 C 8.704700 9.071148 9.063726 9.262112 9.173866 29 C 7.858448 8.208833 8.058841 8.134917 8.048743 30 C 6.550978 6.999640 6.945921 6.997811 6.814562 31 C 10.067592 10.363935 10.273413 10.474620 10.452905 32 H 5.706679 6.390314 7.085648 6.663205 5.804057 33 H 5.494494 6.095127 5.977687 4.868894 3.865695 34 H 1.081257 2.107134 3.397919 3.830801 3.425593 35 H 3.303071 2.191922 1.087890 2.158446 3.325180 36 H 3.480605 4.383830 4.368771 3.693886 2.723291 37 H 5.615773 6.425408 7.243540 7.629718 7.173639 38 H 7.242243 7.860803 8.392272 8.768510 8.466198 39 H 9.264675 9.714677 10.001582 10.363763 10.208641 40 H 8.358070 8.628508 8.301106 8.287586 8.267977 41 H 6.011314 6.444919 6.246922 6.155590 5.960775 42 H 4.301874 5.235913 5.249561 4.231486 2.935460 43 H 4.686015 5.879922 6.285168 5.518472 4.196548 21 22 23 24 25 21 C 0.000000 22 C 1.476960 0.000000 23 C 3.890621 2.425465 0.000000 24 C 3.615353 2.220063 1.364935 0.000000 25 C 4.863294 3.588243 2.539186 1.474553 0.000000 26 C 6.102001 4.727595 3.025281 2.507764 1.399150 27 C 7.281581 5.975384 4.407285 3.776797 2.419547 28 C 7.445503 6.306638 5.212210 4.269356 2.794931 29 C 6.475803 5.511140 4.952805 3.761532 2.419482 30 C 5.117813 4.127357 3.772105 2.483997 1.398526 31 C 8.821411 7.723013 6.622809 5.703543 4.229130 32 H 6.352156 7.367882 9.081951 9.507837 10.940664 33 H 4.993163 6.441449 8.774529 8.588773 9.760166 34 H 2.968840 3.105342 4.351073 4.749406 6.094933 35 H 4.868849 5.303198 6.761732 6.356362 7.072966 36 H 1.084556 2.121812 4.473730 3.900234 4.928257 37 H 4.932523 3.483712 1.079249 2.207512 2.943431 38 H 6.306320 4.853164 2.726227 2.736858 2.159835 39 H 8.227582 6.870106 5.066720 4.650649 3.401919 40 H 6.929447 6.142803 5.893765 4.628750 3.401965 41 H 4.453819 3.722572 4.035944 2.671619 2.142367 42 H 2.753703 4.139303 6.469668 6.191442 7.329326 43 H 3.057520 4.066311 6.033046 6.066902 7.329833 26 27 28 29 30 26 C 0.000000 27 C 1.383142 0.000000 28 C 2.406221 1.398210 0.000000 29 C 2.782390 2.419908 1.397177 0.000000 30 C 2.408553 2.782791 2.406381 1.384048 0.000000 31 C 3.717294 2.452751 1.434199 2.453345 3.718523 32 H 11.958728 13.279597 13.672547 12.800948 11.426526 33 H 11.047361 12.163985 12.142303 10.990466 9.746030 34 H 7.012370 8.292157 8.755119 8.047798 6.721914 35 H 8.162075 9.024179 8.934749 7.956991 6.968958 36 H 6.257241 7.314546 7.290079 6.191947 4.904537 37 H 2.912812 4.248083 5.289021 5.312759 4.313999 38 H 1.083591 2.128684 3.381984 3.865904 3.396784 39 H 2.144718 1.083599 2.154016 3.401281 3.866383 40 H 3.866123 3.401417 2.152950 1.083741 2.145669 41 H 3.385828 3.865117 3.391020 2.144639 1.082388 42 H 8.604889 9.709950 9.718579 8.615440 7.353302 43 H 8.446811 9.647761 9.874414 8.944651 7.637281 31 32 33 34 35 31 C 0.000000 32 H 15.083616 0.000000 33 H 13.427217 4.165041 0.000000 34 H 10.148494 5.631383 6.059194 0.000000 35 H 10.059879 8.127055 6.969055 4.188376 0.000000 36 H 8.603934 6.916355 4.864406 3.977466 5.111761 37 H 6.628859 9.770605 9.750305 5.053480 7.571874 38 H 4.579560 11.807788 11.270920 6.891907 8.504247 39 H 2.672288 14.087213 13.146414 9.065741 9.922743 40 H 2.673322 13.277513 11.162409 8.665796 8.141352 41 H 4.595232 10.802396 8.855405 6.327869 6.315976 42 H 11.019484 5.196221 2.569877 4.785231 6.220165 43 H 11.226783 4.796501 3.557601 4.772222 7.293951 36 37 38 39 40 36 H 0.000000 37 H 5.545407 0.000000 38 H 6.620509 2.245925 0.000000 39 H 8.317740 4.696150 2.451979 0.000000 40 H 6.501774 6.334324 4.949615 4.295548 0.000000 41 H 4.087090 4.785655 4.288168 4.948715 2.477269 42 H 2.491400 7.474360 8.854212 10.684906 8.863916 43 H 3.193830 6.909560 8.508027 10.528341 9.362097 41 42 43 41 H 0.000000 42 H 6.519006 0.000000 43 H 6.988945 1.776384 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3192349 0.0635794 0.0615132 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8314024918 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.025249 -0.023313 0.015461 Rot= 0.999999 0.000521 -0.000141 -0.000996 Ang= 0.13 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2735. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2106 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2688. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1163 224. Error on total polarization charges = 0.00586 SCF Done: E(RCAM-B3LYP) = -1754.10992067 A.U. after 12 cycles NFock= 12 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 -0.000081781 -0.000268590 -0.000328138 2 9 0.000214716 0.000095459 0.000182234 3 9 -0.000055719 0.000385800 0.000356917 4 8 0.001019542 -0.000456458 -0.000721636 5 1 -0.000468850 0.000395268 -0.000472876 6 7 0.000255840 0.000608316 0.000141405 7 7 -0.000707190 -0.000897326 0.001775504 8 7 -0.000003143 -0.001155514 -0.000157936 9 7 -0.000211663 -0.000229715 0.000116754 10 7 0.001623441 -0.002488375 -0.005913476 11 6 0.000305768 0.001023188 0.001139297 12 6 0.000338435 -0.000617348 -0.001176054 13 6 -0.000752104 0.000468806 -0.001081164 14 6 0.000192306 -0.000085472 -0.000009904 15 6 0.000172905 0.000494425 -0.000250629 16 6 0.000005006 -0.000344040 -0.000002171 17 6 -0.000205332 0.000218156 -0.000089504 18 6 0.000167171 -0.000562562 -0.000279323 19 6 0.000141150 0.000487502 0.000113633 20 6 -0.000466535 -0.000110734 0.000158808 21 6 -0.000114229 -0.000178369 0.000373544 22 6 -0.000243833 -0.000195990 0.000477563 23 6 0.000418493 0.000306807 -0.000255984 24 6 0.000037351 0.000433721 0.000001593 25 6 0.000052906 0.000090111 -0.000053440 26 6 0.000161583 0.000381549 -0.000120121 27 6 0.000147165 0.000261871 -0.000143916 28 6 -0.000115433 0.000169729 0.000385167 29 6 -0.000139046 -0.000374238 0.000025893 30 6 -0.000037049 -0.000368050 -0.000137292 31 6 -0.001642513 0.002444863 0.005957133 32 1 0.000013281 -0.000012132 -0.000075006 33 1 -0.000043857 0.000087987 -0.000252379 34 1 -0.000107246 -0.000052964 0.000006447 35 1 -0.000064820 0.000078997 0.000037678 36 1 0.000055669 0.000126752 0.000104282 37 1 -0.000059635 -0.000096827 0.000065521 38 1 -0.000020367 -0.000200007 -0.000108004 39 1 -0.000063071 0.000037228 0.000178750 40 1 -0.000027430 0.000085064 0.000125947 41 1 0.000068952 -0.000007393 -0.000202932 42 1 0.000068956 0.000271061 0.000199236 43 1 0.000170212 -0.000250556 -0.000091420 ------------------------------------------------------------------- Cartesian Forces: Max 0.005957133 RMS 0.000912725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006617772 RMS 0.000612282 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= 7.79D-05 DEPred=-8.52D-05 R=-9.15D-01 Trust test=-9.15D-01 RLast= 9.73D-02 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00906 0.00980 0.01063 0.01106 0.01210 Eigenvalues --- 0.01433 0.01591 0.01632 0.01633 0.01641 Eigenvalues --- 0.01714 0.01775 0.01803 0.01903 0.01984 Eigenvalues --- 0.02033 0.02115 0.02123 0.02123 0.02173 Eigenvalues --- 0.02178 0.02208 0.02209 0.02226 0.02231 Eigenvalues --- 0.02235 0.02240 0.02278 0.02397 0.02475 Eigenvalues --- 0.02510 0.02543 0.02548 0.02578 0.02643 Eigenvalues --- 0.02754 0.02927 0.04563 0.04670 0.05379 Eigenvalues --- 0.06324 0.09162 0.09243 0.11471 0.12783 Eigenvalues --- 0.14676 0.15735 0.15847 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16040 Eigenvalues --- 0.16073 0.17462 0.19619 0.20550 0.20921 Eigenvalues --- 0.22021 0.22502 0.22928 0.23172 0.23219 Eigenvalues --- 0.23517 0.23823 0.24159 0.24249 0.24547 Eigenvalues --- 0.24633 0.24926 0.24990 0.24997 0.25000 Eigenvalues --- 0.25000 0.26925 0.30137 0.30424 0.30614 Eigenvalues --- 0.31961 0.33236 0.33588 0.34322 0.34824 Eigenvalues --- 0.34979 0.35167 0.35225 0.35291 0.35301 Eigenvalues --- 0.35391 0.35455 0.35473 0.35625 0.35787 Eigenvalues --- 0.35872 0.35942 0.35993 0.36287 0.40338 Eigenvalues --- 0.40729 0.42114 0.42728 0.45831 0.46029 Eigenvalues --- 0.46312 0.47053 0.48003 0.48482 0.48647 Eigenvalues --- 0.49384 0.49879 0.51704 0.52479 0.53598 Eigenvalues --- 0.55193 0.55413 0.56627 0.58762 0.59840 Eigenvalues --- 0.62167 0.64784 1.21347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.42350926D-04. DidBck=T Rises=T En-DIIS coefs: 0.42074 0.57926 Iteration 1 RMS(Cart)= 0.02237760 RMS(Int)= 0.00013859 Iteration 2 RMS(Cart)= 0.00029026 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29636 0.00001 0.00009 -0.00006 0.00003 3.29639 R2 3.24193 0.00014 0.00038 -0.00002 0.00037 3.24229 R3 2.53767 -0.00027 -0.00104 0.00045 -0.00060 2.53707 R4 2.55929 -0.00010 0.00070 -0.00037 0.00033 2.55962 R5 1.85239 0.00020 0.00112 0.00014 0.00127 1.85366 R6 2.60913 0.00005 0.00042 -0.00030 0.00012 2.60925 R7 2.55728 0.00017 -0.00018 -0.00021 -0.00039 2.55690 R8 2.49467 -0.00116 -0.00092 -0.00032 -0.00125 2.49342 R9 2.56135 -0.00085 0.00050 -0.00108 -0.00057 2.56078 R10 2.49314 0.00001 -0.00005 0.00020 0.00015 2.49328 R11 2.53344 0.00056 0.00072 0.00012 0.00084 2.53428 R12 2.74735 -0.00128 -0.00124 0.00035 -0.00090 2.74645 R13 2.45445 -0.00013 -0.00038 0.00014 -0.00023 2.45422 R14 2.60365 -0.00062 -0.00022 -0.00057 -0.00079 2.60286 R15 2.19178 -0.00662 -0.00301 -0.00057 -0.00357 2.18820 R16 2.04157 0.00006 0.00024 -0.00013 0.00011 2.04168 R17 2.04030 0.00001 0.00018 -0.00004 0.00014 2.04044 R18 2.86538 -0.00055 -0.00044 0.00029 -0.00015 2.86523 R19 2.05120 0.00032 0.00023 0.00026 0.00049 2.05168 R20 2.06493 0.00023 0.00041 0.00015 0.00055 2.06548 R21 2.94170 0.00076 -0.00089 0.00103 0.00013 2.94183 R22 2.78056 0.00062 0.00074 -0.00012 0.00061 2.78117 R23 2.80445 0.00014 0.00089 -0.00036 0.00053 2.80498 R24 2.78535 0.00021 0.00143 -0.00112 0.00031 2.78566 R25 2.97691 -0.00028 -0.00059 0.00055 -0.00004 2.97687 R26 2.53837 0.00002 0.00013 -0.00001 0.00011 2.53848 R27 2.04328 0.00007 0.00020 -0.00007 0.00013 2.04341 R28 2.74412 -0.00021 0.00058 -0.00051 0.00008 2.74420 R29 2.53688 0.00003 -0.00111 0.00078 -0.00033 2.53655 R30 2.05581 0.00011 0.00020 0.00002 0.00022 2.05603 R31 2.50869 -0.00001 -0.00122 0.00083 -0.00040 2.50830 R32 2.79105 0.00012 0.00020 -0.00006 0.00013 2.79118 R33 2.04951 0.00016 0.00029 0.00007 0.00036 2.04988 R34 2.57935 0.00012 -0.00002 0.00016 0.00013 2.57948 R35 2.03949 0.00013 0.00030 -0.00003 0.00027 2.03975 R36 2.78650 0.00000 -0.00017 0.00013 -0.00004 2.78646 R37 2.64401 -0.00015 -0.00024 -0.00001 -0.00025 2.64376 R38 2.64283 -0.00034 -0.00009 -0.00032 -0.00041 2.64242 R39 2.61376 0.00030 0.00006 0.00030 0.00035 2.61411 R40 2.04769 0.00022 0.00042 0.00003 0.00044 2.04813 R41 2.64223 -0.00018 -0.00009 -0.00014 -0.00023 2.64200 R42 2.04771 0.00013 0.00028 0.00000 0.00028 2.04799 R43 2.64028 -0.00007 -0.00005 -0.00004 -0.00009 2.64019 R44 2.71024 0.00003 0.00015 -0.00008 0.00008 2.71032 R45 2.61547 0.00035 0.00005 0.00035 0.00040 2.61587 R46 2.04797 0.00010 0.00029 -0.00005 0.00024 2.04821 R47 2.04542 0.00017 0.00021 0.00010 0.00031 2.04573 A1 1.55358 -0.00045 -0.00031 -0.00080 -0.00111 1.55247 A2 1.87202 -0.00048 -0.00048 -0.00008 -0.00056 1.87146 A3 1.79751 -0.00050 0.00075 -0.00237 -0.00162 1.79589 A4 1.79682 -0.00122 -0.00031 -0.00172 -0.00202 1.79479 A5 1.90598 0.00087 0.00015 0.00042 0.00057 1.90655 A6 2.09628 -0.00263 -0.00244 -0.00004 -0.00248 2.09380 A7 2.28077 0.00176 0.00230 -0.00038 0.00192 2.28269 A8 1.95557 0.00008 0.00032 -0.00029 0.00003 1.95560 A9 1.99751 0.00103 -0.00007 0.00250 0.00243 1.99994 A10 2.15939 -0.00056 -0.00016 -0.00134 -0.00149 2.15790 A11 2.12629 -0.00046 0.00023 -0.00116 -0.00093 2.12535 A12 1.92691 -0.00018 -0.00052 0.00116 0.00064 1.92756 A13 2.21213 -0.00017 -0.00006 -0.00106 -0.00111 2.21102 A14 2.14414 0.00034 0.00056 -0.00010 0.00046 2.14460 A15 1.93514 -0.00174 -0.00262 0.00193 -0.00068 1.93446 A16 1.88398 0.00146 0.00361 -0.00045 0.00316 1.88713 A17 1.90423 -0.00048 -0.00302 -0.00063 -0.00365 1.90058 A18 1.95619 0.00058 0.00255 -0.00091 0.00164 1.95783 A19 1.87648 0.00035 -0.00121 0.00012 -0.00107 1.87541 A20 1.90733 -0.00021 0.00050 -0.00008 0.00041 1.90774 A21 1.97239 -0.00142 -0.00296 0.00091 -0.00206 1.97033 A22 2.01040 0.00044 -0.00030 0.00161 0.00131 2.01172 A23 2.00148 0.00068 0.00102 -0.00110 -0.00008 2.00140 A24 2.12927 0.00071 0.00213 -0.00230 -0.00017 2.12910 A25 2.10359 0.00074 0.00204 0.00034 0.00239 2.10597 A26 2.04040 -0.00045 -0.00075 0.00004 -0.00072 2.03968 A27 2.14823 0.00046 0.00176 -0.00064 0.00112 2.14935 A28 1.93873 0.00009 -0.00030 0.00069 0.00039 1.93912 A29 2.08303 -0.00001 0.00046 0.00051 0.00097 2.08400 A30 2.10368 -0.00024 -0.00127 -0.00084 -0.00210 2.10158 A31 2.10352 -0.00017 0.00050 -0.00055 -0.00004 2.10347 A32 2.07956 0.00018 -0.00008 0.00042 0.00035 2.07991 A33 2.10004 -0.00001 -0.00043 0.00013 -0.00030 2.09974 A34 2.11111 -0.00004 0.00051 -0.00067 -0.00016 2.11096 A35 2.07398 -0.00004 0.00002 -0.00020 -0.00018 2.07380 A36 2.08231 0.00008 -0.00068 0.00077 0.00010 2.08241 A37 2.01336 0.00030 -0.00088 0.00133 0.00045 2.01381 A38 2.06993 -0.00014 0.00009 -0.00063 -0.00053 2.06940 A39 2.18075 -0.00018 0.00029 -0.00093 -0.00063 2.18012 A40 2.15977 -0.00026 0.00242 -0.00199 0.00043 2.16020 A41 2.05986 0.00033 0.00114 -0.00125 -0.00011 2.05976 A42 2.12626 -0.00038 0.00052 -0.00012 0.00040 2.12666 A43 2.08525 0.00009 -0.00152 0.00154 0.00002 2.08527 A44 2.18690 -0.00033 0.00033 0.00020 0.00053 2.18743 A45 2.02957 0.00036 0.00040 0.00009 0.00049 2.03006 A46 2.15487 -0.00019 0.00068 -0.00002 0.00066 2.15553 A47 1.93543 0.00011 0.00034 -0.00097 -0.00063 1.93480 A48 1.93608 -0.00007 -0.00090 0.00018 -0.00073 1.93536 A49 1.98840 0.00028 0.00011 0.00069 0.00081 1.98921 A50 2.19583 0.00019 0.00043 -0.00022 0.00021 2.19605 A51 2.09872 -0.00048 -0.00051 -0.00051 -0.00102 2.09769 A52 1.93371 0.00031 0.00025 0.00069 0.00094 1.93465 A53 2.10183 -0.00015 0.00052 -0.00076 -0.00024 2.10159 A54 2.24763 -0.00016 -0.00076 0.00006 -0.00070 2.24693 A55 1.99340 -0.00023 -0.00033 -0.00034 -0.00067 1.99273 A56 2.07706 -0.00012 -0.00019 -0.00011 -0.00030 2.07676 A57 2.21272 0.00035 0.00052 0.00045 0.00097 2.21369 A58 2.12086 0.00026 0.00047 0.00027 0.00074 2.12160 A59 2.08821 -0.00011 -0.00018 -0.00009 -0.00028 2.08793 A60 2.07412 -0.00015 -0.00028 -0.00018 -0.00046 2.07365 A61 2.10886 0.00011 0.00019 0.00012 0.00031 2.10917 A62 2.10088 -0.00013 -0.00041 -0.00008 -0.00049 2.10038 A63 2.07344 0.00002 0.00022 -0.00004 0.00019 2.07363 A64 2.09079 0.00013 0.00040 0.00003 0.00043 2.09122 A65 2.09971 0.00008 0.00027 0.00015 0.00042 2.10013 A66 2.09268 -0.00021 -0.00068 -0.00017 -0.00085 2.09183 A67 2.09301 -0.00034 -0.00085 -0.00014 -0.00099 2.09202 A68 2.09404 0.00013 0.00033 0.00007 0.00040 2.09444 A69 2.09614 0.00021 0.00052 0.00007 0.00059 2.09673 A70 2.09118 0.00021 0.00068 0.00004 0.00072 2.09190 A71 2.09227 -0.00023 -0.00078 -0.00012 -0.00090 2.09137 A72 2.09974 0.00001 0.00011 0.00007 0.00018 2.09992 A73 2.10841 0.00003 -0.00013 0.00013 0.00000 2.10842 A74 2.07488 -0.00015 -0.00048 -0.00017 -0.00064 2.07424 A75 2.09989 0.00012 0.00061 0.00003 0.00064 2.10053 A76 3.14019 0.00007 0.00064 0.00034 0.00099 3.14117 A77 3.14227 -0.00002 -0.00027 0.00006 -0.00021 3.14206 D1 0.01306 -0.00007 -0.00247 0.00270 0.00023 0.01329 D2 3.13119 -0.00005 -0.00082 0.00088 0.00005 3.13124 D3 -0.01249 0.00008 0.00235 -0.00229 0.00006 -0.01243 D4 3.13491 0.00002 0.00087 -0.00109 -0.00022 3.13469 D5 -0.79454 -0.00027 -0.00105 -0.00332 -0.00437 -0.79891 D6 1.76603 -0.00043 -0.00200 -0.00381 -0.00582 1.76021 D7 2.98651 -0.00054 -0.00197 -0.00365 -0.00562 2.98089 D8 -0.00850 -0.00001 -0.00035 0.00040 0.00006 -0.00844 D9 3.13340 0.00002 0.00049 -0.00052 -0.00003 3.13338 D10 0.00892 -0.00002 -0.00041 0.00057 0.00017 0.00909 D11 -3.12831 0.00006 0.00236 -0.00103 0.00134 -3.12697 D12 0.00135 -0.00004 -0.00113 0.00147 0.00035 0.00170 D13 3.12596 0.00003 -0.00074 0.00180 0.00106 3.12702 D14 0.00453 0.00003 0.00092 -0.00117 -0.00025 0.00428 D15 -3.13736 0.00000 0.00009 -0.00026 -0.00017 -3.13753 D16 -0.00681 0.00003 0.00100 -0.00135 -0.00035 -0.00716 D17 3.13062 -0.00005 -0.00164 0.00017 -0.00147 3.12915 D18 -3.12904 0.00002 0.00063 -0.00173 -0.00110 -3.13013 D19 0.00840 -0.00006 -0.00202 -0.00020 -0.00222 0.00618 D20 -0.89284 0.00059 0.00164 0.00129 0.00294 -0.88990 D21 -3.04171 -0.00000 -0.00227 0.00149 -0.00078 -3.04248 D22 1.17060 -0.00032 -0.00323 0.00221 -0.00103 1.16957 D23 2.22761 0.00065 0.00208 0.00171 0.00379 2.23140 D24 0.07874 0.00006 -0.00183 0.00191 0.00008 0.07882 D25 -1.99214 -0.00026 -0.00279 0.00262 -0.00017 -1.99231 D26 -0.00979 0.00004 0.00187 -0.00232 -0.00045 -0.01025 D27 -3.12936 0.00001 0.00031 -0.00061 -0.00031 -3.12967 D28 -0.00019 0.00003 0.00001 0.00050 0.00050 0.00031 D29 -3.13930 0.00000 -0.00067 0.00096 0.00029 -3.13901 D30 1.16571 -0.00159 -0.02187 -0.00679 -0.02866 1.13704 D31 -1.35017 -0.00124 -0.01976 -0.00783 -0.02760 -1.37777 D32 -2.65683 -0.00140 -0.02148 -0.00700 -0.02848 -2.68531 D33 -3.01087 -0.00054 -0.01734 -0.00664 -0.02398 -3.03485 D34 0.75644 -0.00019 -0.01523 -0.00768 -0.02291 0.73353 D35 -0.55022 -0.00035 -0.01695 -0.00685 -0.02379 -0.57401 D36 -0.91450 -0.00022 -0.01599 -0.00721 -0.02319 -0.93770 D37 2.85280 0.00012 -0.01387 -0.00825 -0.02213 2.83068 D38 1.54614 -0.00003 -0.01559 -0.00742 -0.02300 1.52314 D39 -0.04702 0.00020 0.00012 -0.00246 -0.00234 -0.04937 D40 -2.56542 0.00001 -0.00101 -0.00286 -0.00387 -2.56929 D41 2.45641 -0.00076 -0.00288 -0.00167 -0.00455 2.45186 D42 -0.06199 -0.00095 -0.00401 -0.00207 -0.00608 -0.06806 D43 0.09934 -0.00011 0.00138 -0.00225 -0.00087 0.09847 D44 2.66355 -0.00018 0.00073 -0.00125 -0.00051 2.66304 D45 -2.35078 0.00045 0.00240 -0.00277 -0.00037 -2.35115 D46 0.21343 0.00038 0.00176 -0.00177 -0.00001 0.21342 D47 -2.88335 -0.00010 -0.00156 0.00193 0.00036 -2.88299 D48 0.27043 -0.00009 -0.00130 0.00154 0.00024 0.27067 D49 -0.29340 0.00022 0.00018 0.00185 0.00203 -0.29137 D50 2.86038 0.00023 0.00044 0.00146 0.00191 2.86229 D51 2.27724 -0.00011 -0.00206 0.00215 0.00010 2.27733 D52 -0.85217 -0.00011 -0.00179 0.00177 -0.00002 -0.85219 D53 0.09375 -0.00035 -0.00031 -0.00250 -0.00281 0.09093 D54 3.07391 -0.00013 0.00069 -0.00138 -0.00069 3.07322 D55 -2.45613 -0.00035 -0.00119 -0.00271 -0.00389 -2.46002 D56 0.52403 -0.00013 -0.00018 -0.00159 -0.00177 0.52226 D57 1.26413 -0.00010 0.00042 -0.00352 -0.00310 1.26103 D58 -2.03890 0.00012 0.00143 -0.00241 -0.00098 -2.03987 D59 -0.19260 -0.00027 -0.00102 -0.00077 -0.00179 -0.19440 D60 -2.55381 -0.00007 -0.00076 0.00023 -0.00052 -2.55433 D61 2.32357 -0.00052 -0.00308 0.00012 -0.00296 2.32061 D62 -0.03764 -0.00032 -0.00281 0.00112 -0.00169 -0.03933 D63 3.13555 0.00004 0.00004 0.00101 0.00105 3.13660 D64 -0.19820 -0.00005 -0.00081 0.00043 -0.00038 -0.19858 D65 -0.01837 0.00003 -0.00023 0.00140 0.00118 -0.01719 D66 2.93107 -0.00006 -0.00108 0.00082 -0.00025 2.93081 D67 -2.82512 -0.00017 0.00011 -0.00317 -0.00306 -2.82818 D68 0.51497 -0.00002 0.00255 -0.00193 0.00063 0.51560 D69 0.50452 -0.00008 0.00089 -0.00255 -0.00166 0.50286 D70 -2.43857 0.00006 0.00333 -0.00130 0.00202 -2.43655 D71 -0.27783 0.00019 -0.00075 0.00274 0.00199 -0.27584 D72 2.65092 0.00005 -0.00340 0.00147 -0.00193 2.64899 D73 2.72622 0.00023 0.00137 0.00052 0.00189 2.72811 D74 -0.24759 -0.00007 0.00027 -0.00053 -0.00026 -0.24786 D75 -0.13215 0.00002 -0.00283 0.00361 0.00078 -0.13137 D76 2.98462 0.00004 -0.00108 0.00169 0.00061 2.98524 D77 1.19997 0.00008 -0.00276 0.00412 0.00135 1.20133 D78 -1.96644 0.00011 -0.00101 0.00220 0.00119 -1.96525 D79 -2.72225 -0.00005 -0.00256 0.00268 0.00012 -2.72213 D80 0.39452 -0.00002 -0.00081 0.00076 -0.00005 0.39448 D81 0.01003 -0.00008 -0.00187 0.00155 -0.00032 0.00971 D82 -3.13428 -0.00005 -0.00113 0.00104 -0.00009 -3.13437 D83 -3.13799 -0.00001 -0.00023 0.00022 -0.00000 -3.13799 D84 0.00090 0.00001 0.00051 -0.00028 0.00023 0.00112 D85 -3.09805 0.00001 0.00089 -0.00073 0.00016 -3.09789 D86 0.04361 0.00001 0.00091 -0.00073 0.00018 0.04378 D87 0.04637 -0.00002 0.00012 -0.00021 -0.00008 0.04628 D88 -3.09516 -0.00002 0.00014 -0.00021 -0.00006 -3.09522 D89 -3.13939 -0.00000 -0.00002 -0.00005 -0.00007 -3.13946 D90 0.00505 0.00000 0.00006 -0.00002 0.00004 0.00509 D91 0.00214 -0.00000 -0.00004 -0.00005 -0.00009 0.00205 D92 -3.13661 0.00000 0.00004 -0.00002 0.00002 -3.13658 D93 3.14009 -0.00000 0.00002 -0.00003 -0.00002 3.14007 D94 -0.00129 0.00001 0.00008 0.00008 0.00015 -0.00114 D95 -0.00144 0.00000 0.00004 -0.00003 0.00000 -0.00144 D96 3.14036 0.00001 0.00010 0.00008 0.00017 3.14053 D97 -0.00137 0.00000 0.00001 0.00007 0.00008 -0.00128 D98 -3.14141 0.00000 0.00005 0.00004 0.00008 -3.14133 D99 3.13742 -0.00000 -0.00007 0.00004 -0.00003 3.13739 D100 -0.00262 -0.00000 -0.00004 0.00001 -0.00003 -0.00265 D101 -0.00013 0.00000 0.00003 -0.00001 0.00002 -0.00011 D102 -3.14075 0.00000 0.00006 -0.00004 0.00001 -3.14074 D103 3.13992 0.00000 -0.00001 0.00002 0.00002 3.13994 D104 -0.00070 0.00000 0.00003 -0.00001 0.00001 -0.00068 D105 0.00082 -0.00000 -0.00003 -0.00007 -0.00010 0.00071 D106 -3.14136 -0.00000 -0.00007 -0.00002 -0.00009 -3.14146 D107 3.14144 -0.00000 -0.00007 -0.00003 -0.00010 3.14134 D108 -0.00074 -0.00000 -0.00011 0.00001 -0.00009 -0.00084 D109 -0.00002 0.00000 0.00000 0.00009 0.00009 0.00008 D110 3.14136 -0.00000 -0.00006 -0.00002 -0.00008 3.14128 D111 -3.14102 0.00000 0.00004 0.00004 0.00009 -3.14094 D112 0.00036 -0.00000 -0.00002 -0.00007 -0.00009 0.00027 Item Value Threshold Converged? Maximum Force 0.006618 0.000002 NO RMS Force 0.000612 0.000001 NO Maximum Displacement 0.144156 0.000006 NO RMS Displacement 0.022357 0.000004 NO Predicted change in Energy=-1.219031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.660225 5.307401 7.281131 2 9 0 -1.142626 7.910353 3.745490 3 9 0 3.810724 9.714732 3.875846 4 8 0 3.130078 5.691980 4.878519 5 1 0 3.395672 5.428959 3.971615 6 7 0 5.374219 7.349920 0.985809 7 7 0 4.559937 5.961481 2.556260 8 7 0 5.017722 7.101844 3.127498 9 7 0 2.000037 7.554330 8.466999 10 7 0 -0.382197 9.341381 15.472344 11 6 0 4.793732 6.162016 1.273329 12 6 0 5.492615 7.914712 2.172390 13 6 0 4.920665 7.282711 4.566288 14 6 0 3.510294 7.008175 5.050432 15 6 0 2.367979 8.054909 4.898982 16 6 0 1.027889 7.536213 4.527017 17 6 0 0.070594 8.370932 4.089633 18 6 0 0.265241 9.804447 4.215854 19 6 0 1.542416 10.216434 4.187161 20 6 0 2.582120 9.409023 4.357219 21 6 0 3.002535 7.638783 6.279460 22 6 0 2.251237 6.947291 7.346702 23 6 0 1.029560 5.504820 8.864507 24 6 0 1.305521 6.752191 9.345284 25 6 0 0.936535 7.291754 10.667012 26 6 0 0.276864 6.507880 11.619706 27 6 0 -0.064633 7.029951 12.854381 28 6 0 0.252478 8.356881 13.159905 29 6 0 0.912641 9.149137 12.217312 30 6 0 1.249229 8.617161 10.984476 31 6 0 -0.098787 8.901904 14.439204 32 1 0 4.535851 5.425485 0.526132 33 1 0 5.902342 8.891028 2.384046 34 1 0 0.827043 6.478050 4.623032 35 1 0 -0.581181 10.420303 4.512580 36 1 0 3.600924 8.445874 6.688379 37 1 0 0.501458 4.696511 9.347031 38 1 0 0.026688 5.476127 11.401587 39 1 0 -0.575350 6.415094 13.586247 40 1 0 1.158301 10.177726 12.454854 41 1 0 1.760560 9.223909 10.248055 42 1 0 5.246035 8.291190 4.802631 43 1 0 5.581811 6.564992 5.058656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208847 0.000000 3 F 5.970358 5.273372 0.000000 4 O 2.842695 4.945800 4.201329 0.000000 5 H 3.738910 5.177316 4.306889 0.980915 0.000000 6 N 7.589249 7.099239 4.048354 4.789376 4.064452 7 N 5.582164 6.142605 4.048398 2.740440 1.908487 8 N 5.634313 6.243836 2.973896 2.935471 2.478331 9 N 2.563287 5.682934 5.387449 4.197919 5.164637 10 N 9.356305 11.838294 12.336885 11.742373 12.721875 11 C 6.829562 6.663978 4.512338 3.998259 3.126130 12 C 6.898153 6.819170 2.995095 4.224364 3.716631 13 C 4.680031 6.150703 2.761052 2.415391 2.472981 14 C 3.360268 4.915940 2.965698 1.380756 1.915961 15 C 3.704639 3.698079 2.425558 2.482871 2.968464 16 C 3.598971 2.337071 3.593625 2.818501 3.217979 17 C 4.700830 1.342561 3.979959 4.142411 4.441315 18 C 5.618302 2.406434 3.562878 5.055571 5.385550 19 C 5.803889 3.566866 2.343894 4.844516 5.138184 20 C 5.120787 4.061275 1.354490 3.793208 4.080621 21 C 2.870624 4.865913 3.277208 2.401863 3.219321 22 C 1.744372 5.041282 4.705058 2.905184 3.873793 23 C 1.715748 6.058822 7.095419 4.509468 5.435497 24 C 2.544398 6.220326 6.705776 4.940146 5.915741 25 C 3.990686 7.253485 7.762198 6.393556 7.371954 26 C 4.709360 8.123125 9.096122 7.365468 8.329726 27 C 6.083044 9.214612 10.141031 8.695442 9.666458 28 C 6.770603 9.527692 10.034870 9.163167 10.142833 29 C 6.299500 8.805139 8.848663 8.409925 9.380655 30 C 4.983793 7.656596 7.635348 7.026876 7.997004 31 C 8.200767 10.790194 11.292895 10.589423 11.569053 32 H 7.342559 6.984550 5.490359 4.581538 3.629239 33 H 7.404011 7.242018 2.697929 4.913426 4.559571 34 H 3.021605 2.588661 4.465059 2.446866 2.850052 35 H 6.231415 2.683932 4.493561 6.021993 6.404804 36 H 3.737335 5.607909 3.092630 3.328847 4.065060 37 H 2.446195 6.664013 8.128201 5.279034 6.148825 38 H 4.435659 8.118410 9.429818 7.226897 8.158232 39 H 6.780801 9.969860 11.154243 9.490923 10.449049 40 H 7.123160 9.289148 8.991612 9.022786 9.976069 41 H 4.914442 7.241358 6.711864 6.571303 7.514581 42 H 5.282423 6.486723 2.223853 3.352450 3.508104 43 H 4.679719 6.982296 3.802190 2.608753 2.692848 6 7 8 9 10 6 N 0.000000 7 N 2.248807 0.000000 8 N 2.185283 1.355104 0.000000 9 N 8.209451 6.635291 6.149914 0.000000 10 N 15.715023 14.236349 13.659059 7.612060 0.000000 11 C 1.353051 1.319389 2.090787 7.841693 15.443789 12 C 1.319463 2.198262 1.341084 7.207640 14.609503 13 C 3.609717 2.432280 1.453359 4.880511 12.300428 14 C 4.484659 2.901416 2.445157 3.775194 11.367128 15 C 4.984718 3.830858 3.326805 3.621699 11.000657 16 C 5.609406 4.340395 4.250423 4.058184 11.182449 17 C 6.229335 5.320797 5.197149 4.852930 11.432975 18 C 6.523768 5.997254 5.574465 5.113196 11.284599 19 C 5.757454 5.465336 4.785532 5.060952 11.481516 20 C 4.837574 4.363572 3.573157 4.546318 11.503815 21 C 5.807845 4.370476 3.779438 2.407792 9.943057 22 C 7.097611 5.408350 5.047673 1.298716 8.870891 23 C 9.184461 7.243347 7.167231 2.302244 7.770185 24 C 9.316244 7.570158 7.250073 1.377375 6.862446 25 C 10.649982 8.982370 8.575339 2.457649 5.388065 26 C 11.822513 10.039388 9.744031 3.742184 4.827620 27 C 13.059344 11.339293 10.974869 4.877187 3.506749 28 C 13.245935 11.693136 11.177292 5.071628 2.592186 29 C 12.218409 10.807398 10.181740 4.217901 3.508390 30 C 10.890123 9.436538 8.844763 2.833904 4.829804 31 C 14.606720 13.097868 12.544862 6.472113 1.157947 32 H 2.148863 2.099831 3.132009 8.603470 16.214521 33 H 2.146857 3.227066 2.129895 7.349630 14.525901 34 H 5.887815 4.298010 4.493054 4.160574 11.285765 35 H 7.571800 7.080917 6.654197 5.523941 11.014540 36 H 6.071655 4.915925 4.061233 2.553660 9.686342 37 H 10.034660 8.011615 8.053873 3.344746 7.737902 38 H 11.857302 9.951167 9.798670 4.101809 5.628360 39 H 13.965754 12.175284 11.880215 5.842703 3.486807 40 H 12.542306 11.284060 10.552524 4.847032 3.489679 41 H 10.117290 8.811564 8.112620 2.452958 5.647867 42 H 3.933262 3.308241 2.067061 4.950460 12.108785 43 H 4.152985 2.769555 2.082253 5.042291 12.317574 11 12 13 14 15 11 C 0.000000 12 C 2.090141 0.000000 13 C 3.480754 2.541122 0.000000 14 C 4.077953 3.610337 1.516216 0.000000 15 C 4.755279 4.149374 2.687598 1.556752 0.000000 16 C 5.162990 5.061749 3.901219 2.591356 1.484333 17 C 5.926120 5.769078 4.993457 3.822536 2.456195 18 C 6.514060 5.922185 5.306122 4.364176 2.819406 19 C 5.958169 4.996128 4.490327 3.861439 2.420833 20 C 4.994462 3.934135 3.167603 2.665732 1.474106 21 C 5.518203 4.810889 2.596337 1.471732 1.575290 22 C 6.630746 6.181903 3.868985 2.619501 2.689196 23 C 8.498640 8.397075 6.064345 4.791793 4.900990 24 C 8.813193 8.386514 6.015772 4.834491 4.753471 25 C 10.217414 9.659428 7.286440 6.184709 5.991795 26 C 11.294655 10.882785 8.480327 7.338987 7.206538 27 C 12.588795 12.073554 9.675203 8.583833 8.381915 28 C 12.912439 12.181134 9.838498 8.842846 8.532841 29 C 11.989851 11.108574 8.836626 7.918061 7.541438 30 C 10.625329 9.805744 7.513543 6.550888 6.212967 31 C 14.310275 13.517138 11.193352 10.235268 9.890306 32 H 1.080409 3.133978 4.463209 4.901629 5.543948 33 H 3.148049 1.079754 2.883150 4.046807 4.417660 34 H 5.201443 5.462345 4.172343 2.768311 2.221962 35 H 7.583893 6.974631 6.333852 5.354631 3.800255 36 H 5.996796 4.924915 2.756435 2.181298 2.207929 37 H 9.260453 9.313642 7.005235 5.732159 5.877744 38 H 11.215023 11.000051 8.598608 7.404042 7.376695 39 H 13.434993 13.013269 10.598047 9.481791 9.317765 40 H 12.424523 11.385805 9.206843 8.390673 7.941087 41 H 9.955954 8.992140 6.785056 5.914924 5.508911 42 H 4.146556 2.668465 1.085704 2.172632 2.889346 43 H 3.887436 3.187512 1.093005 2.118409 3.545993 16 17 18 19 20 16 C 0.000000 17 C 1.343307 0.000000 18 C 2.413160 1.452166 0.000000 19 C 2.750241 2.362552 1.342286 0.000000 20 C 2.439648 2.730750 2.354627 1.327334 0.000000 21 C 2.642121 3.731978 4.054792 3.626837 2.646792 22 C 3.129542 4.170187 4.680783 4.601350 3.886723 23 C 4.789612 5.650986 6.378162 6.658821 6.161891 24 C 4.889526 5.636243 6.058836 6.217984 5.793898 25 C 6.145539 6.721339 6.955695 7.135076 6.855966 26 C 7.206091 7.759866 8.104598 8.402245 8.153193 27 C 8.413970 8.867769 9.079140 9.373205 9.212331 28 C 8.706406 9.072106 9.060444 9.253756 9.166325 29 C 7.858463 8.208156 8.054308 8.125212 8.039637 30 C 6.551047 6.999191 6.942054 6.989072 6.806187 31 C 10.069059 10.364567 10.269565 10.465463 10.444656 32 H 5.724339 6.427497 7.143352 6.731789 5.861985 33 H 5.494373 6.098262 5.997229 4.900702 3.896871 34 H 1.081327 2.107067 3.397989 3.831091 3.426596 35 H 3.302619 2.191716 1.088005 2.158037 3.324650 36 H 3.481304 4.384327 4.368739 3.691671 2.720281 37 H 5.619037 6.428628 7.244017 7.627411 7.171831 38 H 7.246107 7.864254 8.392021 8.764467 8.462921 39 H 9.268060 9.717419 9.999928 10.357506 10.203342 40 H 8.357344 8.626966 8.295662 8.276701 8.257715 41 H 6.009609 6.442804 6.241830 6.145496 5.950729 42 H 4.294032 5.224932 5.238565 4.219261 2.923079 43 H 4.686589 5.879960 6.282539 5.514458 4.192693 21 22 23 24 25 21 C 0.000000 22 C 1.477029 0.000000 23 C 3.889589 2.424242 0.000000 24 C 3.614579 2.219634 1.365004 0.000000 25 C 4.862037 3.587696 2.539845 1.474532 0.000000 26 C 6.101349 4.727557 3.027177 2.508151 1.399018 27 C 7.280644 5.975334 4.409351 3.777331 2.419805 28 C 7.444394 6.306767 5.214264 4.270276 2.795880 29 C 6.473555 5.510246 4.953385 3.761416 2.419478 30 C 5.115514 4.126244 3.772160 2.483593 1.398308 31 C 8.820153 7.723128 6.624997 5.704504 4.230119 32 H 6.352206 7.352246 9.045931 9.485390 10.921332 33 H 5.015102 6.460389 8.786739 8.611865 9.788996 34 H 2.970491 3.109163 4.356409 4.754341 6.099491 35 H 4.868443 5.302514 6.759862 6.353717 7.068827 36 H 1.084749 2.121507 4.471827 3.898278 4.925493 37 H 4.931769 3.482680 1.079391 2.207338 2.943965 38 H 6.306261 4.853353 2.728250 2.737177 2.159612 39 H 8.227260 6.870572 5.069434 4.651567 3.402390 40 H 6.926971 6.141941 5.894338 4.628757 3.402116 41 H 4.450267 3.720431 4.034872 2.670476 2.141907 42 H 2.764046 4.152971 6.483930 6.207404 7.345858 43 H 3.048943 4.058821 6.027558 6.057795 7.318499 26 27 28 29 30 26 C 0.000000 27 C 1.383329 0.000000 28 C 2.406577 1.398087 0.000000 29 C 2.781652 2.419064 1.397128 0.000000 30 C 2.407920 2.782447 2.407021 1.384260 0.000000 31 C 3.717800 2.452965 1.434239 2.453755 3.719324 32 H 11.932222 13.256111 13.658425 12.793628 11.417777 33 H 11.073518 12.194109 12.178891 11.029816 9.782323 34 H 7.018335 8.297878 8.760041 8.050784 6.724731 35 H 8.158096 9.019254 8.929105 7.950488 6.963272 36 H 6.254852 7.311683 7.287019 6.187935 4.900638 37 H 2.914884 4.250518 5.291342 5.313517 4.314150 38 H 1.083826 2.129159 3.382515 3.865401 3.396275 39 H 2.145265 1.083748 2.153509 3.400454 3.866187 40 H 3.865511 3.400541 2.152461 1.083868 2.146076 41 H 3.385203 3.864934 3.391890 2.145351 1.082552 42 H 8.622376 9.727517 9.735705 8.630867 7.368577 43 H 8.437600 9.637003 9.861181 8.928903 7.622205 31 32 33 34 35 31 C 0.000000 32 H 15.071129 0.000000 33 H 13.466272 4.162828 0.000000 34 H 10.153297 5.625633 6.049313 0.000000 35 H 10.053661 8.186819 6.993240 4.187678 0.000000 36 H 8.600645 6.926047 4.901221 3.978995 5.111015 37 H 6.631429 9.727075 9.759441 5.059254 7.570061 38 H 4.580263 11.773302 11.291629 6.898784 8.501341 39 H 2.671866 14.059527 13.174978 9.072480 9.918324 40 H 2.673132 13.277276 11.206368 8.668031 8.134147 41 H 4.596367 10.800280 8.894256 6.328671 6.309578 42 H 11.036468 5.196640 2.576839 4.779877 6.210773 43 H 11.212717 4.789184 3.559034 4.775474 7.289999 36 37 38 39 40 36 H 0.000000 37 H 5.543721 0.000000 38 H 6.618828 2.248201 0.000000 39 H 8.315402 4.699361 2.452927 0.000000 40 H 6.497534 6.335119 4.949238 4.294531 0.000000 41 H 4.082103 4.784821 4.287519 4.948681 2.478396 42 H 2.507262 7.488945 8.872000 10.703278 8.878350 43 H 3.180822 6.905894 8.501634 10.519168 9.344679 41 42 43 41 H 0.000000 42 H 6.532315 0.000000 43 H 6.971489 1.777091 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3178860 0.0636333 0.0614738 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2857.7709808907 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.017650 0.016522 -0.010496 Rot= 1.000000 -0.000382 0.000117 0.000744 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3041. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 3310 2655. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3294 2687. Error on total polarization charges = 0.00586 SCF Done: E(RCAM-B3LYP) = -1754.11004171 A.U. after 12 cycles NFock= 12 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 -0.000107017 0.000034084 -0.000091335 2 9 -0.000033294 -0.000007300 0.000023814 3 9 0.000007121 0.000192256 -0.000077808 4 8 0.000108857 0.000247558 0.000065965 5 1 0.000046030 -0.000117713 -0.000211347 6 7 -0.000049821 -0.000128502 0.000157527 7 7 0.000019362 0.000036996 0.000005418 8 7 -0.000209833 -0.000016705 0.000218615 9 7 -0.000139447 -0.000050973 -0.000029569 10 7 0.000487026 -0.000769193 -0.001793517 11 6 -0.000070865 0.000019062 -0.000156730 12 6 0.000135301 0.000029778 0.000066413 13 6 0.000087091 0.000046033 0.000082321 14 6 0.000022864 -0.000369561 -0.000012126 15 6 -0.000331335 0.000457330 -0.000299357 16 6 0.000152720 -0.000165797 0.000063904 17 6 -0.000001863 0.000365212 0.000003608 18 6 -0.000031348 -0.000704902 0.000012850 19 6 0.000173822 0.000799993 -0.000081995 20 6 -0.000194935 -0.000571288 0.000143786 21 6 0.000271799 -0.000099049 0.000121513 22 6 0.000035696 -0.000106921 0.000080162 23 6 0.000175192 0.000037369 0.000007884 24 6 -0.000023820 0.000117908 -0.000017787 25 6 0.000004405 0.000028121 0.000000425 26 6 0.000041359 0.000110212 -0.000026696 27 6 0.000046447 0.000063701 -0.000064571 28 6 -0.000034546 0.000033127 0.000100236 29 6 -0.000036638 -0.000104673 0.000011248 30 6 -0.000009575 -0.000112135 -0.000041829 31 6 -0.000486456 0.000779225 0.001807988 32 1 -0.000007906 -0.000033044 -0.000055119 33 1 -0.000007255 0.000074718 -0.000020178 34 1 -0.000047130 -0.000020472 0.000039501 35 1 -0.000044469 0.000056694 -0.000057055 36 1 0.000021722 0.000065214 0.000008174 37 1 -0.000017683 -0.000046895 0.000027239 38 1 -0.000009206 -0.000064412 -0.000034649 39 1 -0.000019393 0.000006432 0.000049407 40 1 -0.000005536 0.000026335 0.000033564 41 1 0.000019242 0.000006201 -0.000053641 42 1 -0.000035136 -0.000060751 0.000008761 43 1 0.000098453 -0.000083272 -0.000015014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001807988 RMS 0.000294425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002011345 RMS 0.000155894 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= -1.21D-04 DEPred=-1.22D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 7.76D-02 DXNew= 2.5227D-01 2.3289D-01 Trust test= 9.93D-01 RLast= 7.76D-02 DXMaxT set to 2.33D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00919 0.01050 0.01074 0.01106 0.01209 Eigenvalues --- 0.01440 0.01600 0.01632 0.01634 0.01643 Eigenvalues --- 0.01739 0.01787 0.01803 0.01902 0.02002 Eigenvalues --- 0.02055 0.02115 0.02123 0.02123 0.02173 Eigenvalues --- 0.02178 0.02208 0.02209 0.02229 0.02235 Eigenvalues --- 0.02240 0.02258 0.02304 0.02398 0.02484 Eigenvalues --- 0.02511 0.02552 0.02564 0.02593 0.02662 Eigenvalues --- 0.02746 0.02965 0.04571 0.04855 0.05491 Eigenvalues --- 0.06511 0.09161 0.09253 0.11453 0.12796 Eigenvalues --- 0.14752 0.15726 0.15933 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16028 Eigenvalues --- 0.16116 0.17511 0.19675 0.20441 0.20699 Eigenvalues --- 0.22005 0.22507 0.22971 0.23149 0.23366 Eigenvalues --- 0.23629 0.23806 0.24062 0.24210 0.24546 Eigenvalues --- 0.24632 0.24977 0.24996 0.25000 0.25000 Eigenvalues --- 0.25022 0.28754 0.30120 0.30418 0.30609 Eigenvalues --- 0.32319 0.33236 0.33592 0.34348 0.34849 Eigenvalues --- 0.34996 0.35202 0.35226 0.35356 0.35424 Eigenvalues --- 0.35453 0.35472 0.35504 0.35646 0.35803 Eigenvalues --- 0.35947 0.35961 0.35992 0.36120 0.40346 Eigenvalues --- 0.40692 0.42116 0.42728 0.45982 0.46006 Eigenvalues --- 0.47027 0.47467 0.47978 0.48406 0.48728 Eigenvalues --- 0.49829 0.50619 0.51865 0.52240 0.53750 Eigenvalues --- 0.55176 0.55379 0.56754 0.58876 0.59860 Eigenvalues --- 0.62290 0.64845 1.35386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.43439611D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.73714 0.12000 0.14286 Iteration 1 RMS(Cart)= 0.00503493 RMS(Int)= 0.00000887 Iteration 2 RMS(Cart)= 0.00001433 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29639 -0.00003 0.00002 -0.00011 -0.00010 3.29629 R2 3.24229 0.00004 -0.00000 0.00008 0.00008 3.24238 R3 2.53707 0.00003 -0.00010 0.00031 0.00021 2.53729 R4 2.55962 0.00008 0.00009 -0.00011 -0.00002 2.55959 R5 1.85366 0.00024 -0.00006 0.00035 0.00029 1.85395 R6 2.60925 -0.00015 0.00007 -0.00042 -0.00034 2.60891 R7 2.55690 -0.00007 0.00006 -0.00016 -0.00011 2.55679 R8 2.49342 0.00002 0.00010 -0.00007 0.00003 2.49345 R9 2.56078 0.00007 0.00027 -0.00043 -0.00016 2.56062 R10 2.49328 0.00005 -0.00005 0.00016 0.00011 2.49339 R11 2.53428 -0.00001 -0.00004 -0.00000 -0.00004 2.53424 R12 2.74645 -0.00022 -0.00007 -0.00034 -0.00041 2.74604 R13 2.45422 -0.00004 -0.00003 0.00003 -0.00000 2.45422 R14 2.60286 -0.00013 0.00015 -0.00048 -0.00033 2.60254 R15 2.18820 -0.00201 0.00020 -0.00134 -0.00114 2.18706 R16 2.04168 0.00006 0.00003 0.00007 0.00010 2.04178 R17 2.04044 0.00006 0.00001 0.00011 0.00012 2.04055 R18 2.86523 -0.00015 -0.00007 -0.00031 -0.00038 2.86485 R19 2.05168 -0.00006 -0.00007 -0.00004 -0.00011 2.05157 R20 2.06548 0.00011 -0.00005 0.00030 0.00025 2.06573 R21 2.94183 0.00035 -0.00026 0.00174 0.00149 2.94332 R22 2.78117 0.00003 0.00002 -0.00026 -0.00024 2.78093 R23 2.80498 -0.00008 0.00008 -0.00044 -0.00036 2.80462 R24 2.78566 0.00004 0.00027 -0.00048 -0.00021 2.78545 R25 2.97687 0.00015 -0.00014 0.00103 0.00089 2.97776 R26 2.53848 0.00004 0.00000 0.00004 0.00004 2.53852 R27 2.04341 0.00003 0.00001 0.00004 0.00005 2.04346 R28 2.74420 -0.00028 0.00012 -0.00090 -0.00078 2.74342 R29 2.53655 0.00023 -0.00019 0.00077 0.00058 2.53714 R30 2.05603 0.00005 -0.00001 0.00012 0.00011 2.05614 R31 2.50830 0.00023 -0.00020 0.00079 0.00059 2.50889 R32 2.79118 0.00002 0.00001 0.00001 0.00003 2.79121 R33 2.04988 0.00006 -0.00002 0.00017 0.00014 2.05002 R34 2.57948 0.00001 -0.00004 0.00010 0.00006 2.57954 R35 2.03975 0.00006 0.00000 0.00010 0.00010 2.03985 R36 2.78646 -0.00001 -0.00003 0.00005 0.00002 2.78648 R37 2.64376 -0.00005 0.00001 -0.00009 -0.00008 2.64368 R38 2.64242 -0.00010 0.00009 -0.00033 -0.00024 2.64218 R39 2.61411 0.00006 -0.00008 0.00024 0.00017 2.61428 R40 2.04813 0.00007 -0.00001 0.00015 0.00014 2.04827 R41 2.64200 -0.00004 0.00004 -0.00012 -0.00008 2.64192 R42 2.04799 0.00004 -0.00000 0.00007 0.00007 2.04806 R43 2.64019 -0.00002 0.00001 -0.00006 -0.00004 2.64014 R44 2.71032 0.00002 0.00002 -0.00001 0.00001 2.71033 R45 2.61587 0.00009 -0.00009 0.00032 0.00022 2.61610 R46 2.04821 0.00003 0.00001 0.00003 0.00004 2.04826 R47 2.04573 0.00005 -0.00003 0.00015 0.00012 2.04585 A1 1.55247 -0.00006 0.00021 -0.00050 -0.00029 1.55218 A2 1.87146 0.00011 0.00003 0.00047 0.00050 1.87196 A3 1.79589 0.00015 0.00061 -0.00062 -0.00001 1.79588 A4 1.79479 0.00005 0.00046 -0.00061 -0.00016 1.79464 A5 1.90655 -0.00000 -0.00011 0.00030 0.00019 1.90674 A6 2.09380 0.00005 0.00005 0.00003 0.00008 2.09388 A7 2.28269 -0.00005 0.00006 -0.00034 -0.00027 2.28242 A8 1.95560 0.00005 0.00007 -0.00002 0.00005 1.95565 A9 1.99994 -0.00012 -0.00066 0.00074 0.00008 2.00002 A10 2.15790 0.00004 0.00035 -0.00048 -0.00013 2.15777 A11 2.12535 0.00008 0.00030 -0.00025 0.00005 2.12540 A12 1.92756 -0.00008 -0.00030 0.00019 -0.00011 1.92745 A13 2.21102 0.00001 0.00028 -0.00047 -0.00019 2.21083 A14 2.14460 0.00007 0.00002 0.00027 0.00029 2.14489 A15 1.93446 -0.00036 -0.00047 -0.00075 -0.00122 1.93324 A16 1.88713 0.00010 0.00006 0.00017 0.00023 1.88736 A17 1.90058 0.00009 0.00021 -0.00023 -0.00002 1.90057 A18 1.95783 0.00010 0.00020 0.00004 0.00024 1.95807 A19 1.87541 0.00011 -0.00002 0.00050 0.00048 1.87589 A20 1.90774 -0.00004 0.00001 0.00028 0.00029 1.90803 A21 1.97033 -0.00014 -0.00019 -0.00031 -0.00050 1.96983 A22 2.01172 -0.00001 -0.00042 0.00020 -0.00022 2.01149 A23 2.00140 0.00014 0.00027 0.00075 0.00103 2.00242 A24 2.12910 0.00014 0.00057 0.00000 0.00057 2.12967 A25 2.10597 -0.00003 -0.00012 -0.00047 -0.00059 2.10538 A26 2.03968 -0.00010 0.00000 -0.00068 -0.00068 2.03900 A27 2.14935 0.00014 0.00014 0.00078 0.00092 2.15027 A28 1.93912 -0.00001 -0.00018 0.00047 0.00030 1.93942 A29 2.08400 -0.00001 -0.00014 -0.00041 -0.00055 2.08344 A30 2.10158 0.00003 0.00024 -0.00011 0.00013 2.10171 A31 2.10347 -0.00004 0.00014 -0.00049 -0.00035 2.10312 A32 2.07991 0.00005 -0.00011 0.00045 0.00034 2.08025 A33 2.09974 -0.00001 -0.00003 0.00004 0.00001 2.09975 A34 2.11096 -0.00004 0.00017 -0.00049 -0.00033 2.11063 A35 2.07380 -0.00004 0.00005 -0.00026 -0.00021 2.07359 A36 2.08241 0.00007 -0.00019 0.00058 0.00039 2.08280 A37 2.01381 0.00023 -0.00033 0.00165 0.00131 2.01513 A38 2.06940 -0.00010 0.00016 -0.00059 -0.00043 2.06897 A39 2.18012 -0.00012 0.00024 -0.00088 -0.00064 2.17948 A40 2.16020 -0.00042 0.00048 -0.00240 -0.00192 2.15828 A41 2.05976 0.00015 0.00031 -0.00009 0.00022 2.05998 A42 2.12666 -0.00035 0.00002 -0.00132 -0.00130 2.12536 A43 2.08527 0.00020 -0.00038 0.00162 0.00124 2.08651 A44 2.18743 -0.00010 -0.00006 0.00048 0.00042 2.18785 A45 2.03006 0.00009 -0.00003 0.00010 0.00007 2.03013 A46 2.15553 -0.00013 -0.00001 -0.00060 -0.00061 2.15492 A47 1.93480 0.00006 0.00025 -0.00069 -0.00044 1.93436 A48 1.93536 0.00002 -0.00003 0.00006 0.00002 1.93538 A49 1.98921 0.00003 -0.00018 0.00040 0.00022 1.98943 A50 2.19605 0.00008 0.00005 0.00019 0.00024 2.19629 A51 2.09769 -0.00011 0.00014 -0.00058 -0.00043 2.09726 A52 1.93465 0.00004 -0.00019 0.00048 0.00029 1.93494 A53 2.10159 -0.00002 0.00019 -0.00048 -0.00029 2.10130 A54 2.24693 -0.00002 -0.00000 0.00001 0.00001 2.24694 A55 1.99273 -0.00005 0.00010 -0.00031 -0.00022 1.99252 A56 2.07676 -0.00002 0.00003 -0.00010 -0.00007 2.07669 A57 2.21369 0.00007 -0.00013 0.00041 0.00029 2.21397 A58 2.12160 0.00005 -0.00008 0.00028 0.00020 2.12180 A59 2.08793 -0.00002 0.00003 -0.00010 -0.00007 2.08786 A60 2.07365 -0.00003 0.00005 -0.00018 -0.00013 2.07353 A61 2.10917 0.00002 -0.00003 0.00012 0.00008 2.10925 A62 2.10038 -0.00003 0.00003 -0.00017 -0.00014 2.10025 A63 2.07363 0.00001 0.00001 0.00005 0.00005 2.07368 A64 2.09122 0.00004 -0.00001 0.00012 0.00011 2.09133 A65 2.10013 0.00002 -0.00004 0.00018 0.00014 2.10027 A66 2.09183 -0.00006 0.00006 -0.00030 -0.00025 2.09159 A67 2.09202 -0.00009 0.00005 -0.00032 -0.00027 2.09175 A68 2.09444 0.00004 -0.00002 0.00016 0.00013 2.09457 A69 2.09673 0.00005 -0.00003 0.00016 0.00013 2.09686 A70 2.09190 0.00005 -0.00002 0.00018 0.00016 2.09206 A71 2.09137 -0.00006 0.00004 -0.00027 -0.00022 2.09114 A72 2.09992 0.00000 -0.00002 0.00008 0.00006 2.09999 A73 2.10842 0.00000 -0.00003 0.00007 0.00004 2.10845 A74 2.07424 -0.00003 0.00005 -0.00020 -0.00015 2.07408 A75 2.10053 0.00003 -0.00002 0.00013 0.00012 2.10065 A76 3.14117 -0.00002 -0.00010 -0.00061 -0.00071 3.14046 A77 3.14206 -0.00000 -0.00001 -0.00021 -0.00022 3.14183 D1 0.01329 -0.00008 -0.00067 -0.00274 -0.00341 0.00988 D2 3.13124 -0.00005 -0.00022 -0.00160 -0.00182 3.12943 D3 -0.01243 0.00008 0.00056 0.00285 0.00342 -0.00901 D4 3.13469 0.00003 0.00027 0.00096 0.00123 3.13592 D5 -0.79891 -0.00003 0.00089 -0.00195 -0.00106 -0.79997 D6 1.76021 0.00001 0.00104 -0.00212 -0.00109 1.75912 D7 2.98089 0.00003 0.00099 -0.00172 -0.00073 2.98016 D8 -0.00844 -0.00002 -0.00010 -0.00065 -0.00075 -0.00920 D9 3.13338 0.00001 0.00013 -0.00004 0.00009 3.13347 D10 0.00909 0.00001 -0.00014 0.00043 0.00029 0.00938 D11 -3.12697 0.00004 0.00023 0.00079 0.00102 -3.12595 D12 0.00170 -0.00003 -0.00037 -0.00028 -0.00065 0.00105 D13 3.12702 -0.00004 -0.00046 -0.00067 -0.00113 3.12590 D14 0.00428 0.00003 0.00029 0.00059 0.00088 0.00516 D15 -3.13753 0.00000 0.00007 -0.00002 0.00005 -3.13748 D16 -0.00716 0.00001 0.00034 -0.00011 0.00023 -0.00693 D17 3.12915 -0.00002 -0.00002 -0.00045 -0.00047 3.12868 D18 -3.13013 0.00003 0.00044 0.00033 0.00077 -3.12936 D19 0.00618 -0.00001 0.00009 -0.00002 0.00007 0.00625 D20 -0.88990 0.00004 -0.00037 0.00440 0.00404 -0.88587 D21 -3.04248 0.00007 -0.00036 0.00472 0.00437 -3.03812 D22 1.16957 0.00002 -0.00053 0.00443 0.00390 1.17347 D23 2.23140 0.00003 -0.00048 0.00393 0.00345 2.23485 D24 0.07882 0.00006 -0.00047 0.00425 0.00378 0.08260 D25 -1.99231 0.00000 -0.00064 0.00395 0.00331 -1.98900 D26 -0.01025 0.00006 0.00058 0.00181 0.00239 -0.00785 D27 -3.12967 0.00003 0.00016 0.00074 0.00090 -3.12877 D28 0.00031 0.00000 -0.00013 0.00047 0.00034 0.00065 D29 -3.13901 -0.00001 -0.00024 -0.00039 -0.00063 -3.13964 D30 1.13704 0.00003 0.00214 0.00042 0.00256 1.13960 D31 -1.37777 0.00006 0.00238 0.00055 0.00293 -1.37484 D32 -2.68531 0.00004 0.00219 0.00068 0.00287 -2.68244 D33 -3.03485 -0.00002 0.00203 0.00014 0.00216 -3.03268 D34 0.73353 0.00001 0.00227 0.00026 0.00253 0.73605 D35 -0.57401 -0.00001 0.00207 0.00039 0.00247 -0.57154 D36 -0.93770 0.00006 0.00215 0.00083 0.00298 -0.93472 D37 2.83068 0.00009 0.00239 0.00095 0.00335 2.83402 D38 1.52314 0.00007 0.00220 0.00108 0.00328 1.52643 D39 -0.04937 0.00014 0.00064 0.00116 0.00180 -0.04756 D40 -2.56929 0.00009 0.00077 0.00001 0.00077 -2.56852 D41 2.45186 0.00008 0.00048 0.00086 0.00135 2.45321 D42 -0.06806 0.00002 0.00061 -0.00029 0.00032 -0.06775 D43 0.09847 -0.00000 0.00057 -0.00057 -0.00000 0.09846 D44 2.66304 0.00001 0.00032 0.00072 0.00103 2.66407 D45 -2.35115 0.00009 0.00069 -0.00044 0.00025 -2.35090 D46 0.21342 0.00010 0.00044 0.00085 0.00129 0.21471 D47 -2.88299 -0.00006 -0.00048 0.00093 0.00045 -2.88254 D48 0.27067 -0.00005 -0.00038 0.00133 0.00094 0.27162 D49 -0.29137 0.00004 -0.00049 0.00211 0.00163 -0.28974 D50 2.86229 0.00006 -0.00039 0.00252 0.00212 2.86441 D51 2.27733 0.00007 -0.00053 0.00201 0.00148 2.27882 D52 -0.85219 0.00008 -0.00044 0.00242 0.00198 -0.85021 D53 0.09093 0.00001 0.00066 -0.00196 -0.00130 0.08963 D54 3.07322 0.00002 0.00035 -0.00065 -0.00029 3.07293 D55 -2.46002 -0.00000 0.00073 -0.00269 -0.00196 -2.46198 D56 0.52226 -0.00000 0.00042 -0.00137 -0.00095 0.52131 D57 1.26103 -0.00002 0.00092 -0.00248 -0.00156 1.25947 D58 -2.03987 -0.00001 0.00061 -0.00116 -0.00055 -2.04042 D59 -0.19440 -0.00011 0.00022 -0.00190 -0.00168 -0.19608 D60 -2.55433 -0.00006 -0.00005 -0.00036 -0.00041 -2.55474 D61 2.32061 -0.00009 0.00002 -0.00184 -0.00182 2.31879 D62 -0.03933 -0.00004 -0.00025 -0.00029 -0.00054 -0.03987 D63 3.13660 0.00002 -0.00027 0.00083 0.00056 3.13717 D64 -0.19858 0.00001 -0.00010 -0.00025 -0.00035 -0.19893 D65 -0.01719 0.00001 -0.00037 0.00043 0.00006 -0.01713 D66 2.93081 -0.00001 -0.00020 -0.00065 -0.00085 2.92996 D67 -2.82818 0.00000 0.00083 -0.00274 -0.00191 -2.83009 D68 0.51560 -0.00004 0.00047 -0.00352 -0.00306 0.51254 D69 0.50286 0.00001 0.00065 -0.00166 -0.00100 0.50186 D70 -2.43655 -0.00003 0.00029 -0.00244 -0.00215 -2.43870 D71 -0.27584 0.00003 -0.00071 0.00234 0.00163 -0.27421 D72 2.64899 0.00008 -0.00033 0.00324 0.00291 2.65190 D73 2.72811 0.00002 -0.00016 0.00079 0.00063 2.72874 D74 -0.24786 -0.00003 0.00014 -0.00071 -0.00057 -0.24843 D75 -0.13137 0.00001 -0.00090 0.00246 0.00156 -0.12982 D76 2.98524 0.00005 -0.00043 0.00367 0.00324 2.98848 D77 1.20133 0.00001 -0.00104 0.00305 0.00201 1.20334 D78 -1.96525 0.00005 -0.00056 0.00426 0.00370 -1.96155 D79 -2.72213 -0.00002 -0.00066 0.00122 0.00056 -2.72157 D80 0.39448 0.00001 -0.00019 0.00244 0.00225 0.39673 D81 0.00971 -0.00007 -0.00038 -0.00253 -0.00290 0.00680 D82 -3.13437 -0.00005 -0.00026 -0.00159 -0.00184 -3.13621 D83 -3.13799 -0.00001 -0.00005 -0.00043 -0.00049 -3.13848 D84 0.00112 0.00001 0.00007 0.00051 0.00057 0.00170 D85 -3.09789 0.00001 0.00018 -0.00010 0.00008 -3.09781 D86 0.04378 0.00000 0.00018 -0.00013 0.00004 0.04383 D87 0.04628 -0.00001 0.00005 -0.00108 -0.00103 0.04526 D88 -3.09522 -0.00001 0.00005 -0.00111 -0.00106 -3.09629 D89 -3.13946 -0.00000 0.00001 -0.00008 -0.00007 -3.13953 D90 0.00509 -0.00000 0.00000 -0.00006 -0.00006 0.00503 D91 0.00205 -0.00000 0.00001 -0.00005 -0.00003 0.00202 D92 -3.13658 -0.00000 0.00000 -0.00003 -0.00002 -3.13661 D93 3.14007 0.00000 0.00001 0.00006 0.00006 3.14014 D94 -0.00114 0.00000 -0.00002 0.00016 0.00014 -0.00100 D95 -0.00144 0.00000 0.00001 0.00002 0.00003 -0.00141 D96 3.14053 0.00000 -0.00002 0.00013 0.00011 3.14064 D97 -0.00128 -0.00000 -0.00002 0.00003 0.00001 -0.00127 D98 -3.14133 0.00000 -0.00001 0.00003 0.00002 -3.14131 D99 3.13739 -0.00000 -0.00001 0.00001 0.00000 3.13739 D100 -0.00265 0.00000 -0.00000 0.00001 0.00001 -0.00264 D101 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00010 D102 -3.14074 0.00000 0.00001 0.00000 0.00001 -3.14073 D103 3.13994 0.00000 -0.00001 0.00001 0.00001 3.13995 D104 -0.00068 0.00000 0.00000 -0.00000 0.00000 -0.00068 D105 0.00071 -0.00000 0.00002 -0.00004 -0.00002 0.00069 D106 -3.14146 -0.00000 0.00001 -0.00005 -0.00005 -3.14150 D107 3.14134 -0.00000 0.00001 -0.00003 -0.00002 3.14132 D108 -0.00084 -0.00000 -0.00000 -0.00004 -0.00004 -0.00087 D109 0.00008 -0.00000 -0.00002 0.00002 0.00000 0.00008 D110 3.14128 -0.00000 0.00001 -0.00009 -0.00008 3.14120 D111 -3.14094 0.00000 -0.00001 0.00003 0.00002 -3.14091 D112 0.00027 -0.00000 0.00002 -0.00008 -0.00006 0.00021 Item Value Threshold Converged? Maximum Force 0.002011 0.000002 NO RMS Force 0.000156 0.000001 NO Maximum Displacement 0.028156 0.000006 NO RMS Displacement 0.005035 0.000004 NO Predicted change in Energy=-7.104322D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.661675 5.304094 7.282115 2 9 0 -1.141710 7.908553 3.749013 3 9 0 3.811441 9.715020 3.879645 4 8 0 3.130829 5.689335 4.876218 5 1 0 3.395621 5.427427 3.968591 6 7 0 5.372401 7.357535 0.986821 7 7 0 4.552049 5.967270 2.552571 8 7 0 5.017153 7.102548 3.127814 9 7 0 2.000135 7.552323 8.466188 10 7 0 -0.385822 9.346553 15.467926 11 6 0 4.784834 6.172158 1.270087 12 6 0 5.495720 7.916629 2.175612 13 6 0 4.922382 7.278498 4.567148 14 6 0 3.511750 7.004837 5.050395 15 6 0 2.369362 8.052810 4.899977 16 6 0 1.029229 7.534117 4.528919 17 6 0 0.072024 8.369113 4.091808 18 6 0 0.266511 9.802255 4.217769 19 6 0 1.543460 10.216010 4.190101 20 6 0 2.582803 9.407535 4.359761 21 6 0 3.004970 7.634879 6.279964 22 6 0 2.253082 6.943812 7.347084 23 6 0 1.033344 5.501916 8.866415 24 6 0 1.306456 6.750671 9.345307 25 6 0 0.936480 7.291738 10.666154 26 6 0 0.277621 6.508683 11.620020 27 6 0 -0.064705 7.032311 12.853904 28 6 0 0.250694 8.360039 13.157525 29 6 0 0.910013 9.151437 12.213657 30 6 0 1.247458 8.617895 10.981599 31 6 0 -0.101387 8.906670 14.435918 32 1 0 4.521579 5.440384 0.520017 33 1 0 5.911066 8.889914 2.390566 34 1 0 0.827896 6.476089 4.625694 35 1 0 -0.580726 10.417961 4.512693 36 1 0 3.603800 8.441687 6.688993 37 1 0 0.506696 4.693233 9.350020 38 1 0 0.028723 5.476225 11.403413 39 1 0 -0.574800 6.418079 13.586783 40 1 0 1.154340 10.180717 12.449680 41 1 0 1.758118 9.224073 10.244150 42 1 0 5.249770 8.285474 4.806816 43 1 0 5.582668 6.557488 5.056147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208165 0.000000 3 F 5.971144 5.273907 0.000000 4 O 2.845201 4.944705 4.202680 0.000000 5 H 3.741820 5.176057 4.308627 0.981069 0.000000 6 N 7.590576 7.096969 4.045091 4.789045 4.064964 7 N 5.582352 6.133428 4.044163 2.737964 1.906271 8 N 5.634881 6.242365 2.973886 2.934673 2.478367 9 N 2.563419 5.678894 5.384651 4.199652 5.166328 10 N 9.356346 11.830982 12.330492 11.744205 12.723740 11 C 6.830237 6.654627 4.506568 3.996627 3.125134 12 C 6.899393 6.821373 2.995786 4.224550 3.717704 13 C 4.679907 6.151384 2.764685 2.414669 2.473001 14 C 3.360935 4.915789 2.967416 1.380574 1.916249 15 C 3.705515 3.697723 2.425615 2.483226 2.968724 16 C 3.599039 2.336971 3.594244 2.817900 3.217440 17 C 4.701000 1.342674 3.979914 4.141594 4.440158 18 C 5.618732 2.406019 3.562088 5.055095 5.384472 19 C 5.805295 3.567781 2.343312 4.845749 5.139075 20 C 5.121217 4.061029 1.354477 3.793688 4.081047 21 C 2.870768 4.865754 3.277028 2.402391 3.219921 22 C 1.744321 5.039985 4.704382 2.906773 3.875439 23 C 1.715791 6.058924 7.094782 4.511789 5.438251 24 C 2.544706 6.217131 6.703415 4.942422 5.918164 25 C 3.991034 7.248874 7.758505 6.395797 7.374305 26 C 4.709996 8.119538 9.092958 7.368242 8.332791 27 C 6.083745 9.210146 10.136999 8.698189 9.669451 28 C 6.771271 9.521698 10.029653 9.165582 10.145309 29 C 6.299774 8.797985 8.842605 8.411670 9.382303 30 C 4.983878 7.649941 7.629904 7.028458 7.998498 31 C 8.201453 10.783712 11.287096 10.591805 11.571479 32 H 7.343269 6.970732 5.483056 4.579591 3.627756 33 H 7.405585 7.249144 2.703069 4.914457 4.561408 34 H 3.020816 2.588411 4.466408 2.446476 2.850383 35 H 6.232952 2.682357 4.492884 6.022266 6.404124 36 H 3.737397 5.607815 3.091428 3.329459 4.065672 37 H 2.446090 6.665343 8.128018 5.281401 6.151805 38 H 4.436356 8.116401 9.427800 7.229990 8.161798 39 H 6.781712 9.966174 11.150670 9.494035 10.452523 40 H 7.123382 9.280958 8.984573 9.024209 9.977273 41 H 4.914182 7.233699 6.705526 6.572169 7.515223 42 H 5.281114 6.489378 2.229806 3.351815 3.508407 43 H 4.679756 6.982208 3.806758 2.607216 2.691280 6 7 8 9 10 6 N 0.000000 7 N 2.248864 0.000000 8 N 2.185194 1.355021 0.000000 9 N 8.206770 6.632912 6.148409 0.000000 10 N 15.710370 14.234061 13.656722 7.611595 0.000000 11 C 1.352995 1.319445 2.090633 7.838576 15.439919 12 C 1.319476 2.198321 1.341061 7.205775 14.605575 13 C 3.609364 2.432074 1.453142 4.880269 12.299628 14 C 4.483197 2.897912 2.443788 3.775230 11.366602 15 C 4.981410 3.824122 3.324809 3.620039 10.997561 16 C 5.607209 4.332577 4.248868 4.055253 11.178066 17 C 6.225612 5.311189 5.194976 4.849738 11.427207 18 C 6.518114 5.987139 5.571806 5.110451 11.278263 19 C 5.752623 5.457555 4.784207 5.058528 11.474642 20 C 4.833330 4.356522 3.571654 4.543574 11.498164 21 C 5.805085 4.366672 3.777341 2.407507 9.942130 22 C 7.096075 5.406130 5.046536 1.298716 8.870459 23 C 9.184702 7.243097 7.166889 2.301963 7.770149 24 C 9.314746 7.568940 7.249159 1.377202 6.862132 25 C 10.647592 8.980912 8.574045 2.457461 5.387742 26 C 11.821264 10.039049 9.743377 3.742044 4.827011 27 C 13.057395 11.338703 10.973925 4.877092 3.505986 28 C 13.242468 11.691537 11.175666 5.071646 2.591585 29 C 12.213634 10.804625 10.179346 4.217707 3.508208 30 C 10.885737 9.433697 8.842444 2.833595 4.829666 31 C 14.602753 13.096124 12.543026 6.472119 1.157342 32 H 2.148784 2.099956 3.131931 8.599977 16.210512 33 H 2.146822 3.227231 2.130092 7.348314 14.521593 34 H 5.888198 4.292557 4.492879 4.157140 11.281252 35 H 7.565560 7.070792 6.651774 5.522938 11.009224 36 H 6.067793 4.912423 4.058677 2.553651 9.685325 37 H 10.035771 8.012076 8.053873 3.344535 7.738135 38 H 11.857471 9.951834 9.798719 4.101699 5.627748 39 H 13.964628 12.175452 11.879750 5.842712 3.485738 40 H 12.536329 11.280529 10.549580 4.846858 3.489661 41 H 10.111635 8.807565 8.109526 2.452441 5.647948 42 H 3.932998 3.307946 2.066996 4.948601 12.105579 43 H 4.152554 2.770997 2.082154 5.045059 12.320994 11 12 13 14 15 11 C 0.000000 12 C 2.090099 0.000000 13 C 3.480448 2.540742 0.000000 14 C 4.074902 3.609970 1.516015 0.000000 15 C 4.748417 4.149075 2.688540 1.557537 0.000000 16 C 5.155530 5.062994 3.901723 2.591329 1.484143 17 C 5.916021 5.770012 4.994133 3.822546 2.455799 18 C 6.502437 5.922045 5.307405 4.364675 2.819211 19 C 5.948591 4.996567 4.493134 3.863406 2.421874 20 C 4.986250 3.934259 3.170084 2.666997 1.473998 21 C 5.514194 4.809254 2.595614 1.471604 1.575763 22 C 6.628357 6.181036 3.868491 2.619685 2.689188 23 C 8.498653 8.397052 6.063379 4.792001 4.901493 24 C 8.811525 8.385340 6.015342 4.834687 4.752504 25 C 10.215154 9.657456 7.285977 6.184745 5.990090 26 C 11.293774 10.881531 8.479943 7.339328 7.205463 27 C 12.587403 12.071714 9.674811 8.584086 8.380397 28 C 12.909548 12.178232 9.838139 8.842885 8.530548 29 C 11.985494 11.104765 8.836069 7.917654 7.538342 30 C 10.621117 9.802291 7.512938 6.550432 6.210001 31 C 14.307055 13.513804 11.192936 10.235222 9.887762 32 H 1.080463 3.133965 4.463023 4.898121 5.535418 33 H 3.148026 1.079815 2.882996 4.047829 4.420583 34 H 5.197098 5.465038 4.172781 2.768215 2.222025 35 H 7.571695 6.974367 6.335881 5.356015 3.800914 36 H 5.992508 4.921957 2.755702 2.181287 2.208086 37 H 9.261480 9.314117 7.004124 5.732420 5.878704 38 H 11.215579 10.999816 8.598291 7.404659 7.376453 39 H 13.434551 13.011983 10.597790 9.482304 9.316707 40 H 12.419031 11.381131 9.206266 8.390054 7.937398 41 H 9.950327 8.987791 6.784260 5.913994 5.505058 42 H 4.146170 2.668290 1.085644 2.172573 2.891291 43 H 3.888350 3.186269 1.093139 2.118692 3.547635 16 17 18 19 20 16 C 0.000000 17 C 1.343327 0.000000 18 C 2.413090 1.451753 0.000000 19 C 2.751687 2.363433 1.342594 0.000000 20 C 2.439651 2.730225 2.353970 1.327649 0.000000 21 C 2.641943 3.732198 4.055777 3.628468 2.647209 22 C 3.128630 4.169571 4.680788 4.601890 3.886225 23 C 4.789961 5.651710 6.378938 6.659641 6.161543 24 C 4.887559 5.634042 6.056839 6.216181 5.791689 25 C 6.142719 6.717890 6.952210 7.131554 6.852560 26 C 7.204175 7.757413 8.101917 8.399424 8.150373 27 C 8.411532 8.864540 9.075523 9.369292 9.208771 28 C 8.702936 9.067482 9.055356 9.248274 9.161694 29 C 7.853988 8.202359 8.048098 8.118622 8.034146 30 C 6.546699 6.993766 6.936451 6.983268 6.801134 31 C 10.065327 10.359520 10.263916 10.459286 10.439573 32 H 5.714151 6.413555 7.127755 6.719026 5.851561 33 H 5.499370 6.104087 6.002670 4.906408 3.901666 34 H 1.081353 2.107112 3.397784 3.832595 3.426922 35 H 3.302843 2.191119 1.088064 2.158012 3.324494 36 H 3.481094 4.384528 4.369851 3.692924 2.720409 37 H 5.620202 6.430383 7.245674 7.628939 7.171997 38 H 7.245315 7.863221 8.390742 8.763097 8.461179 39 H 9.266247 9.714909 9.996943 10.354175 10.200257 40 H 8.352161 8.620171 8.288295 8.268815 8.251371 41 H 6.004256 6.436240 6.235099 6.138528 5.944729 42 H 4.295897 5.227551 5.242182 4.224221 2.927728 43 H 4.686745 5.880403 6.284339 5.518154 4.196059 21 22 23 24 25 21 C 0.000000 22 C 1.477043 0.000000 23 C 3.889289 2.423879 0.000000 24 C 3.614292 2.219527 1.365034 0.000000 25 C 4.861590 3.587578 2.540060 1.474541 0.000000 26 C 6.101062 4.727554 3.027712 2.508262 1.398975 27 C 7.280294 5.975369 4.409976 3.777520 2.419902 28 C 7.443974 6.306860 5.214886 4.270562 2.796158 29 C 6.472829 5.510080 4.953609 3.761419 2.419494 30 C 5.114738 4.125959 3.772158 2.483437 1.398180 31 C 8.819665 7.723205 6.625657 5.704793 4.230401 32 H 6.347668 7.349505 9.046211 9.483650 10.918999 33 H 5.014771 6.460282 8.786770 8.610879 9.787034 34 H 2.969689 3.107391 4.356022 4.751753 6.096247 35 H 4.870935 5.304144 6.762219 6.353316 7.066843 36 H 1.084824 2.121592 4.471092 3.897862 4.924915 37 H 4.931521 3.482344 1.079445 2.207417 2.944342 38 H 6.306153 4.853389 2.728788 2.737263 2.159551 39 H 8.227087 6.870746 5.070242 4.651866 3.402546 40 H 6.926148 6.141765 5.894540 4.628767 3.402151 41 H 4.449152 3.719889 4.034588 2.670138 2.141751 42 H 2.762710 4.151284 6.481264 6.205099 7.343284 43 H 3.050086 4.060023 6.027331 6.059720 7.321090 26 27 28 29 30 26 C 0.000000 27 C 1.383417 0.000000 28 C 2.406692 1.398043 0.000000 29 C 2.781452 2.418819 1.397104 0.000000 30 C 2.407684 2.782333 2.407215 1.384378 0.000000 31 C 3.717966 2.453026 1.434243 2.453830 3.719555 32 H 11.931576 13.254924 13.655455 12.788923 11.413200 33 H 11.071983 12.191882 12.175713 11.025972 9.779013 34 H 7.016015 8.295153 8.756401 8.046205 6.720185 35 H 8.156795 9.016912 8.925212 7.945517 6.959112 36 H 6.254199 7.310978 7.286418 6.187257 4.899986 37 H 2.915688 4.251469 5.292268 5.314006 4.314365 38 H 1.083900 2.129333 3.382686 3.865275 3.396076 39 H 2.145457 1.083785 2.153349 3.400205 3.866109 40 H 3.865333 3.400283 2.152321 1.083891 2.146240 41 H 3.385001 3.864883 3.392143 2.145581 1.082616 42 H 8.619687 9.724695 9.732968 8.628133 7.365932 43 H 8.439807 9.639673 9.864658 8.932650 7.625635 31 32 33 34 35 31 C 0.000000 32 H 15.067822 0.000000 33 H 13.462555 4.162797 0.000000 34 H 10.149472 5.618947 6.054830 0.000000 35 H 10.049087 8.170143 6.998694 4.187522 0.000000 36 H 8.599969 6.921445 4.899068 3.978243 5.113922 37 H 6.632433 9.728642 9.759783 5.059743 7.573290 38 H 4.580499 11.774351 11.290998 6.897527 8.501423 39 H 2.671748 14.059493 13.173143 9.070393 9.916561 40 H 2.673048 13.271244 11.201714 8.662885 8.127884 41 H 4.596675 10.794062 8.890300 6.323272 6.304376 42 H 11.033602 5.196291 2.576999 4.781176 6.215198 43 H 11.216383 4.790648 3.557159 4.774910 7.292874 36 37 38 39 40 36 H 0.000000 37 H 5.542926 0.000000 38 H 6.618224 2.248990 0.000000 39 H 8.314757 4.700520 2.453249 0.000000 40 H 6.496891 6.335599 4.949134 4.294225 0.000000 41 H 4.081398 4.784771 4.287314 4.948667 2.478725 42 H 2.505237 7.486097 8.869403 10.700496 8.875690 43 H 3.183129 6.904947 8.503130 10.521673 9.348915 41 42 43 41 H 0.000000 42 H 6.529717 0.000000 43 H 6.975187 1.777336 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3180098 0.0636588 0.0615075 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.0419896694 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.003933 -0.002132 0.001420 Rot= 1.000000 0.000045 0.000011 -0.000133 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3188. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1038 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1769 1235. Error on total polarization charges = 0.00586 SCF Done: E(RCAM-B3LYP) = -1754.11004867 A.U. after 10 cycles NFock= 10 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 0.000186111 0.000011314 0.000082287 2 9 0.000016427 0.000017759 0.000005583 3 9 0.000126369 -0.000026757 0.000018651 4 8 -0.000003198 0.000096807 0.000247950 5 1 0.000000124 0.000059809 -0.000174250 6 7 -0.000136075 -0.000091843 0.000149702 7 7 0.000032130 0.000108151 -0.000149727 8 7 -0.000022197 0.000086660 0.000111269 9 7 0.000031216 -0.000055677 -0.000042438 10 7 0.000143624 -0.000185405 -0.000474936 11 6 0.000040527 -0.000143607 -0.000199794 12 6 0.000091895 0.000020673 0.000029975 13 6 0.000009869 0.000057813 -0.000047907 14 6 -0.000037048 -0.000265282 0.000101258 15 6 -0.000113359 0.000373071 -0.000223482 16 6 0.000177671 -0.000135711 0.000048957 17 6 -0.000093747 0.000214348 0.000017643 18 6 -0.000020779 -0.000434063 0.000034136 19 6 0.000106811 0.000510031 -0.000057141 20 6 -0.000165408 -0.000409347 0.000079756 21 6 0.000075234 -0.000138578 0.000047373 22 6 -0.000133353 0.000090986 -0.000057492 23 6 -0.000143528 0.000025524 -0.000028580 24 6 0.000064196 -0.000035968 0.000036725 25 6 -0.000002290 -0.000035919 0.000014749 26 6 -0.000008110 0.000036141 0.000031459 27 6 0.000026871 -0.000014427 -0.000067868 28 6 0.000019066 0.000045055 0.000002707 29 6 -0.000007048 -0.000068517 -0.000043527 30 6 0.000006313 0.000040517 0.000017654 31 6 -0.000164669 0.000175072 0.000502173 32 1 -0.000005251 -0.000014332 -0.000019054 33 1 -0.000003206 0.000023316 0.000004178 34 1 -0.000025478 0.000006788 0.000023235 35 1 -0.000038449 0.000026659 -0.000048644 36 1 0.000019940 0.000000016 -0.000019887 37 1 -0.000027380 -0.000006412 0.000014603 38 1 -0.000009130 -0.000020066 -0.000012138 39 1 -0.000008569 -0.000005171 0.000012979 40 1 0.000003622 0.000017449 0.000007466 41 1 0.000003366 0.000000695 -0.000003420 42 1 -0.000018812 0.000039986 -0.000001825 43 1 0.000005704 0.000002442 0.000029642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510031 RMS 0.000128169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529276 RMS 0.000067485 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= -6.95D-06 DEPred=-7.10D-06 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 3.9167D-01 5.6007D-02 Trust test= 9.79D-01 RLast= 1.87D-02 DXMaxT set to 2.33D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00674 0.01043 0.01075 0.01105 0.01183 Eigenvalues --- 0.01448 0.01586 0.01632 0.01635 0.01646 Eigenvalues --- 0.01719 0.01802 0.01833 0.01877 0.01986 Eigenvalues --- 0.02102 0.02115 0.02123 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02229 0.02235 0.02238 Eigenvalues --- 0.02241 0.02263 0.02394 0.02419 0.02488 Eigenvalues --- 0.02530 0.02555 0.02564 0.02622 0.02697 Eigenvalues --- 0.02831 0.02941 0.04538 0.05164 0.05624 Eigenvalues --- 0.06497 0.09162 0.09247 0.11283 0.12602 Eigenvalues --- 0.13446 0.15735 0.15936 0.15973 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.16426 0.17509 0.18085 0.20238 0.20606 Eigenvalues --- 0.21992 0.22586 0.22918 0.23174 0.23363 Eigenvalues --- 0.23564 0.23904 0.24068 0.24449 0.24545 Eigenvalues --- 0.24822 0.24978 0.24993 0.25000 0.25000 Eigenvalues --- 0.26609 0.29430 0.30165 0.30405 0.30823 Eigenvalues --- 0.32220 0.33247 0.33676 0.34382 0.34872 Eigenvalues --- 0.34978 0.35222 0.35312 0.35359 0.35412 Eigenvalues --- 0.35457 0.35474 0.35601 0.35662 0.35788 Eigenvalues --- 0.35888 0.35980 0.35991 0.36317 0.40346 Eigenvalues --- 0.42113 0.42723 0.43474 0.45985 0.46052 Eigenvalues --- 0.47038 0.47828 0.47998 0.48375 0.49129 Eigenvalues --- 0.49983 0.51067 0.51985 0.52140 0.53916 Eigenvalues --- 0.55054 0.55458 0.56787 0.58789 0.60134 Eigenvalues --- 0.62520 0.64869 1.25210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-9.97785842D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.93738 -0.24594 -0.22478 -0.46666 Iteration 1 RMS(Cart)= 0.00583091 RMS(Int)= 0.00000717 Iteration 2 RMS(Cart)= 0.00001391 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29629 -0.00003 -0.00014 -0.00013 -0.00027 3.29602 R2 3.24238 0.00001 0.00002 0.00002 0.00004 3.24242 R3 2.53729 -0.00002 0.00063 -0.00021 0.00042 2.53771 R4 2.55959 0.00010 -0.00036 0.00038 0.00002 2.55961 R5 1.85395 0.00015 0.00024 0.00008 0.00033 1.85428 R6 2.60891 -0.00016 -0.00058 -0.00029 -0.00087 2.60803 R7 2.55679 -0.00007 -0.00022 0.00003 -0.00019 2.55660 R8 2.49345 0.00006 -0.00010 0.00043 0.00033 2.49378 R9 2.56062 0.00013 -0.00095 0.00094 -0.00001 2.56061 R10 2.49339 0.00001 0.00024 -0.00011 0.00013 2.49352 R11 2.53424 -0.00002 -0.00004 -0.00022 -0.00026 2.53398 R12 2.74604 0.00007 -0.00000 -0.00005 -0.00005 2.74599 R13 2.45422 -0.00005 0.00014 -0.00015 -0.00000 2.45421 R14 2.60254 0.00004 -0.00067 0.00047 -0.00020 2.60233 R15 2.18706 -0.00053 -0.00112 0.00008 -0.00104 2.18602 R16 2.04178 0.00002 -0.00003 0.00016 0.00014 2.04192 R17 2.04055 0.00002 0.00006 0.00008 0.00014 2.04070 R18 2.86485 0.00004 -0.00011 -0.00013 -0.00023 2.86462 R19 2.05157 0.00003 0.00005 -0.00007 -0.00002 2.05155 R20 2.06573 0.00001 0.00029 -0.00008 0.00022 2.06595 R21 2.94332 -0.00002 0.00220 -0.00034 0.00186 2.94518 R22 2.78093 -0.00002 -0.00040 -0.00026 -0.00066 2.78027 R23 2.80462 -0.00011 -0.00068 -0.00035 -0.00104 2.80359 R24 2.78545 -0.00020 -0.00113 -0.00016 -0.00129 2.78417 R25 2.97776 0.00011 0.00129 0.00047 0.00175 2.97951 R26 2.53852 0.00007 0.00001 0.00016 0.00017 2.53869 R27 2.04346 0.00000 -0.00002 0.00003 0.00001 2.04347 R28 2.74342 -0.00015 -0.00115 -0.00030 -0.00145 2.74197 R29 2.53714 0.00019 0.00122 0.00011 0.00132 2.53846 R30 2.05614 0.00003 0.00009 0.00010 0.00019 2.05633 R31 2.50889 0.00017 0.00127 -0.00000 0.00127 2.51016 R32 2.79121 -0.00000 -0.00004 0.00002 -0.00002 2.79119 R33 2.05002 0.00000 0.00015 -0.00006 0.00009 2.05011 R34 2.57954 -0.00002 0.00016 -0.00013 0.00003 2.57957 R35 2.03985 0.00002 0.00004 0.00009 0.00013 2.03998 R36 2.78648 -0.00002 0.00012 -0.00013 -0.00001 2.78647 R37 2.64368 -0.00002 -0.00005 -0.00003 -0.00008 2.64360 R38 2.64218 0.00001 -0.00044 0.00024 -0.00021 2.64197 R39 2.61428 -0.00004 0.00035 -0.00030 0.00005 2.61433 R40 2.04827 0.00002 0.00010 0.00004 0.00014 2.04841 R41 2.64192 0.00001 -0.00016 0.00013 -0.00003 2.64189 R42 2.04806 0.00002 0.00003 0.00003 0.00007 2.04812 R43 2.64014 -0.00000 -0.00006 0.00001 -0.00005 2.64009 R44 2.71033 0.00003 -0.00006 0.00012 0.00005 2.71038 R45 2.61610 -0.00003 0.00045 -0.00029 0.00015 2.61625 R46 2.04826 0.00002 -0.00002 0.00007 0.00005 2.04830 R47 2.04585 0.00000 0.00016 -0.00006 0.00010 2.04595 A1 1.55218 0.00005 -0.00078 0.00079 0.00000 1.55219 A2 1.87196 -0.00015 0.00047 -0.00130 -0.00083 1.87112 A3 1.79588 0.00016 -0.00173 0.00238 0.00065 1.79653 A4 1.79464 0.00016 -0.00130 0.00192 0.00062 1.79526 A5 1.90674 -0.00011 0.00045 -0.00059 -0.00014 1.90660 A6 2.09388 0.00013 0.00032 0.00040 0.00072 2.09460 A7 2.28242 -0.00003 -0.00078 0.00020 -0.00058 2.28184 A8 1.95565 0.00003 -0.00019 0.00029 0.00010 1.95575 A9 2.00002 -0.00018 0.00181 -0.00264 -0.00082 1.99919 A10 2.15777 0.00009 -0.00103 0.00137 0.00034 2.15811 A11 2.12540 0.00009 -0.00078 0.00127 0.00049 2.12589 A12 1.92745 -0.00003 0.00076 -0.00106 -0.00029 1.92716 A13 2.21083 0.00002 -0.00090 0.00083 -0.00007 2.21075 A14 2.14489 0.00002 0.00014 0.00022 0.00036 2.14525 A15 1.93324 0.00011 0.00050 -0.00102 -0.00053 1.93271 A16 1.88736 -0.00004 -0.00051 0.00054 0.00003 1.88739 A17 1.90057 -0.00001 -0.00010 0.00037 0.00026 1.90083 A18 1.95807 -0.00005 -0.00070 0.00029 -0.00041 1.95765 A19 1.87589 -0.00002 0.00068 -0.00022 0.00046 1.87635 A20 1.90803 0.00002 0.00016 0.00006 0.00021 1.90824 A21 1.96983 0.00009 0.00049 -0.00018 0.00032 1.97014 A22 2.01149 0.00003 0.00094 -0.00121 -0.00027 2.01123 A23 2.00242 -0.00004 0.00008 0.00110 0.00118 2.00360 A24 2.12967 -0.00014 -0.00129 -0.00000 -0.00130 2.12838 A25 2.10538 -0.00003 -0.00055 0.00028 -0.00027 2.10511 A26 2.03900 -0.00001 -0.00053 -0.00027 -0.00079 2.03820 A27 2.15027 -0.00005 0.00021 -0.00033 -0.00011 2.15016 A28 1.93942 0.00007 0.00079 0.00016 0.00094 1.94036 A29 2.08344 -0.00004 -0.00022 -0.00045 -0.00067 2.08277 A30 2.10171 0.00000 -0.00031 0.00084 0.00053 2.10223 A31 2.10312 -0.00007 -0.00077 -0.00018 -0.00096 2.10216 A32 2.08025 0.00005 0.00062 0.00013 0.00075 2.08100 A33 2.09975 0.00002 0.00015 0.00005 0.00020 2.09995 A34 2.11063 -0.00000 -0.00083 0.00037 -0.00046 2.11018 A35 2.07359 -0.00003 -0.00034 -0.00004 -0.00038 2.07321 A36 2.08280 0.00003 0.00098 -0.00017 0.00080 2.08360 A37 2.01513 0.00014 0.00225 0.00044 0.00269 2.01782 A38 2.06897 -0.00007 -0.00085 -0.00006 -0.00091 2.06805 A39 2.17948 -0.00006 -0.00128 0.00021 -0.00107 2.17842 A40 2.15828 -0.00032 -0.00345 -0.00070 -0.00415 2.15413 A41 2.05998 -0.00017 -0.00078 0.00002 -0.00077 2.05921 A42 2.12536 0.00001 -0.00136 -0.00010 -0.00146 2.12391 A43 2.08651 0.00017 0.00239 0.00027 0.00266 2.08917 A44 2.18785 0.00002 0.00050 -0.00025 0.00025 2.18811 A45 2.03013 -0.00004 0.00008 -0.00006 0.00002 2.03014 A46 2.15492 0.00006 -0.00066 -0.00022 -0.00088 2.15404 A47 1.93436 -0.00007 -0.00113 0.00031 -0.00082 1.93354 A48 1.93538 0.00002 0.00025 0.00026 0.00051 1.93589 A49 1.98943 -0.00004 0.00067 -0.00070 -0.00003 1.98940 A50 2.19629 -0.00003 0.00003 0.00002 0.00005 2.19634 A51 2.09726 0.00006 -0.00070 0.00065 -0.00005 2.09721 A52 1.93494 -0.00005 0.00072 -0.00076 -0.00004 1.93490 A53 2.10130 0.00004 -0.00085 0.00066 -0.00020 2.10111 A54 2.24694 0.00001 0.00014 0.00009 0.00023 2.24717 A55 1.99252 0.00001 -0.00040 0.00032 -0.00008 1.99244 A56 2.07669 0.00001 -0.00012 0.00013 0.00001 2.07670 A57 2.21397 -0.00002 0.00052 -0.00045 0.00007 2.21405 A58 2.12180 -0.00001 0.00032 -0.00026 0.00006 2.12186 A59 2.08786 -0.00000 -0.00011 0.00007 -0.00004 2.08782 A60 2.07353 0.00001 -0.00021 0.00019 -0.00002 2.07351 A61 2.10925 -0.00000 0.00014 -0.00012 0.00003 2.10928 A62 2.10025 -0.00000 -0.00014 0.00005 -0.00009 2.10016 A63 2.07368 0.00001 -0.00000 0.00006 0.00006 2.07375 A64 2.09133 0.00001 0.00008 0.00001 0.00009 2.09142 A65 2.10027 -0.00000 0.00020 -0.00011 0.00009 2.10036 A66 2.09159 -0.00001 -0.00027 0.00010 -0.00018 2.09141 A67 2.09175 -0.00002 -0.00025 0.00006 -0.00019 2.09156 A68 2.09457 -0.00000 0.00014 -0.00008 0.00005 2.09463 A69 2.09686 0.00002 0.00011 0.00002 0.00014 2.09700 A70 2.09206 0.00002 0.00010 0.00002 0.00012 2.09218 A71 2.09114 -0.00001 -0.00020 0.00006 -0.00014 2.09100 A72 2.09999 -0.00001 0.00010 -0.00008 0.00002 2.10000 A73 2.10845 -0.00002 0.00014 -0.00016 -0.00002 2.10843 A74 2.07408 0.00001 -0.00020 0.00018 -0.00002 2.07407 A75 2.10065 0.00001 0.00006 -0.00002 0.00004 2.10069 A76 3.14046 0.00004 -0.00050 0.00344 0.00294 3.14340 A77 3.14183 0.00001 -0.00014 0.00080 0.00066 3.14249 D1 0.00988 0.00009 -0.00104 0.00418 0.00313 0.01301 D2 3.12943 0.00005 -0.00100 0.00247 0.00146 3.13089 D3 -0.00901 -0.00009 0.00135 -0.00452 -0.00317 -0.01218 D4 3.13592 -0.00003 0.00030 -0.00152 -0.00121 3.13470 D5 -0.79997 -0.00001 -0.00317 -0.00042 -0.00359 -0.80356 D6 1.75912 -0.00009 -0.00343 -0.00248 -0.00590 1.75322 D7 2.98016 -0.00003 -0.00299 -0.00212 -0.00511 2.97505 D8 -0.00920 0.00004 -0.00039 0.00176 0.00137 -0.00782 D9 3.13347 0.00000 -0.00033 0.00062 0.00030 3.13376 D10 0.00938 -0.00003 0.00071 -0.00211 -0.00140 0.00798 D11 -3.12595 -0.00001 -0.00002 0.00012 0.00010 -3.12586 D12 0.00105 0.00001 0.00054 -0.00070 -0.00016 0.00089 D13 3.12590 0.00002 0.00027 -0.00000 0.00027 3.12616 D14 0.00516 -0.00003 -0.00009 -0.00068 -0.00077 0.00440 D15 -3.13748 0.00000 -0.00014 0.00043 0.00029 -3.13719 D16 -0.00693 0.00002 -0.00083 0.00188 0.00104 -0.00589 D17 3.12868 -0.00001 -0.00013 -0.00025 -0.00039 3.12829 D18 -3.12936 0.00000 -0.00054 0.00108 0.00053 -3.12883 D19 0.00625 -0.00002 0.00015 -0.00105 -0.00090 0.00535 D20 -0.88587 -0.00003 0.00449 -0.00071 0.00378 -0.88209 D21 -3.03812 -0.00000 0.00539 -0.00078 0.00461 -3.03350 D22 1.17347 0.00000 0.00555 -0.00136 0.00419 1.17766 D23 2.23485 -0.00001 0.00418 0.00015 0.00433 2.23917 D24 0.08260 0.00001 0.00507 0.00009 0.00516 0.08776 D25 -1.98900 0.00001 0.00523 -0.00049 0.00474 -1.98426 D26 -0.00785 -0.00006 0.00042 -0.00260 -0.00218 -0.01003 D27 -3.12877 -0.00003 0.00038 -0.00099 -0.00061 -3.12939 D28 0.00065 -0.00001 0.00066 -0.00102 -0.00036 0.00029 D29 -3.13964 0.00001 0.00015 0.00054 0.00068 -3.13896 D30 1.13960 0.00000 0.00020 -0.00101 -0.00081 1.13880 D31 -1.37484 0.00002 -0.00042 0.00166 0.00124 -1.37360 D32 -2.68244 0.00002 0.00030 0.00112 0.00142 -2.68102 D33 -3.03268 -0.00001 -0.00058 -0.00084 -0.00142 -3.03410 D34 0.73605 0.00000 -0.00120 0.00183 0.00063 0.73668 D35 -0.57154 0.00001 -0.00049 0.00129 0.00081 -0.57074 D36 -0.93472 -0.00004 -0.00036 -0.00074 -0.00110 -0.93582 D37 2.83402 -0.00002 -0.00098 0.00193 0.00095 2.83497 D38 1.52643 -0.00001 -0.00027 0.00139 0.00113 1.52755 D39 -0.04756 0.00002 -0.00002 0.00234 0.00232 -0.04524 D40 -2.56852 -0.00002 -0.00114 0.00309 0.00195 -2.56657 D41 2.45321 0.00002 0.00044 -0.00004 0.00040 2.45361 D42 -0.06775 -0.00001 -0.00067 0.00070 0.00003 -0.06771 D43 0.09846 -0.00001 -0.00172 0.00144 -0.00028 0.09819 D44 2.66407 0.00001 0.00002 0.00143 0.00145 2.66553 D45 -2.35090 -0.00008 -0.00196 -0.00026 -0.00222 -2.35312 D46 0.21471 -0.00006 -0.00022 -0.00028 -0.00049 0.21422 D47 -2.88254 0.00001 0.00193 0.00079 0.00272 -2.87982 D48 0.27162 0.00001 0.00210 0.00123 0.00333 0.27495 D49 -0.28974 0.00001 0.00278 -0.00001 0.00277 -0.28698 D50 2.86441 0.00001 0.00295 0.00043 0.00338 2.86780 D51 2.27882 0.00006 0.00311 0.00117 0.00428 2.28310 D52 -0.85021 0.00006 0.00328 0.00162 0.00490 -0.84531 D53 0.08963 -0.00000 -0.00291 -0.00205 -0.00496 0.08467 D54 3.07293 0.00003 -0.00131 -0.00071 -0.00202 3.07090 D55 -2.46198 -0.00002 -0.00357 -0.00122 -0.00480 -2.46678 D56 0.52131 0.00001 -0.00197 0.00011 -0.00186 0.51945 D57 1.25947 -0.00005 -0.00395 -0.00193 -0.00588 1.25359 D58 -2.04042 -0.00002 -0.00235 -0.00060 -0.00294 -2.04337 D59 -0.19608 0.00001 -0.00200 0.00019 -0.00180 -0.19788 D60 -2.55474 -0.00002 -0.00013 -0.00039 -0.00053 -2.55527 D61 2.31879 0.00008 -0.00127 0.00120 -0.00007 2.31872 D62 -0.03987 0.00006 0.00059 0.00062 0.00121 -0.03866 D63 3.13717 -0.00000 0.00122 -0.00108 0.00014 3.13730 D64 -0.19893 0.00002 0.00006 -0.00019 -0.00013 -0.19906 D65 -0.01713 -0.00000 0.00105 -0.00153 -0.00048 -0.01761 D66 2.92996 0.00002 -0.00011 -0.00064 -0.00075 2.92921 D67 -2.83009 0.00002 -0.00400 0.00151 -0.00250 -2.83259 D68 0.51254 -0.00002 -0.00449 -0.00150 -0.00599 0.50655 D69 0.50186 -0.00001 -0.00280 0.00058 -0.00222 0.49963 D70 -2.43870 -0.00005 -0.00329 -0.00242 -0.00572 -2.44442 D71 -0.27421 0.00000 0.00351 -0.00059 0.00292 -0.27129 D72 2.65190 0.00005 0.00413 0.00260 0.00673 2.65863 D73 2.72874 0.00002 0.00080 0.00166 0.00246 2.73121 D74 -0.24843 0.00000 -0.00093 0.00026 -0.00067 -0.24910 D75 -0.12982 0.00004 0.00428 0.00264 0.00692 -0.12290 D76 2.98848 0.00000 0.00433 0.00082 0.00515 2.99363 D77 1.20334 0.00005 0.00505 0.00213 0.00718 1.21052 D78 -1.96155 0.00001 0.00511 0.00031 0.00541 -1.95613 D79 -2.72157 0.00004 0.00267 0.00273 0.00540 -2.71617 D80 0.39673 -0.00000 0.00273 0.00091 0.00363 0.40036 D81 0.00680 0.00007 -0.00144 0.00415 0.00272 0.00952 D82 -3.13621 0.00005 -0.00088 0.00245 0.00158 -3.13463 D83 -3.13848 0.00001 -0.00028 0.00083 0.00055 -3.13793 D84 0.00170 -0.00001 0.00028 -0.00087 -0.00059 0.00111 D85 -3.09781 -0.00002 -0.00053 -0.00158 -0.00211 -3.09993 D86 0.04383 -0.00002 -0.00057 -0.00140 -0.00197 0.04186 D87 0.04526 0.00000 -0.00112 0.00019 -0.00093 0.04433 D88 -3.09629 0.00001 -0.00115 0.00038 -0.00078 -3.09706 D89 -3.13953 0.00000 -0.00009 0.00006 -0.00003 -3.13956 D90 0.00503 -0.00000 -0.00008 -0.00005 -0.00013 0.00490 D91 0.00202 -0.00000 -0.00006 -0.00012 -0.00018 0.00184 D92 -3.13661 -0.00000 -0.00004 -0.00023 -0.00028 -3.13688 D93 3.14014 -0.00000 0.00004 -0.00006 -0.00003 3.14011 D94 -0.00100 -0.00000 0.00018 -0.00017 0.00001 -0.00099 D95 -0.00141 0.00000 0.00000 0.00012 0.00012 -0.00129 D96 3.14064 0.00000 0.00014 0.00001 0.00015 3.14079 D97 -0.00127 0.00000 0.00005 0.00006 0.00011 -0.00116 D98 -3.14131 0.00000 0.00004 -0.00002 0.00002 -3.14129 D99 3.13739 0.00000 0.00004 0.00017 0.00021 3.13760 D100 -0.00264 0.00000 0.00002 0.00010 0.00012 -0.00252 D101 -0.00010 -0.00000 0.00001 0.00001 0.00001 -0.00008 D102 -3.14073 -0.00000 -0.00003 -0.00002 -0.00005 -3.14077 D103 3.13995 0.00000 0.00002 0.00008 0.00011 3.14005 D104 -0.00068 0.00000 -0.00001 0.00005 0.00004 -0.00064 D105 0.00069 -0.00000 -0.00006 -0.00001 -0.00007 0.00062 D106 -3.14150 -0.00000 -0.00005 -0.00000 -0.00005 -3.14155 D107 3.14132 -0.00000 -0.00003 0.00002 -0.00001 3.14131 D108 -0.00087 0.00000 -0.00001 0.00002 0.00001 -0.00086 D109 0.00008 0.00000 0.00006 -0.00005 0.00001 0.00008 D110 3.14120 0.00000 -0.00008 0.00005 -0.00003 3.14117 D111 -3.14091 -0.00000 0.00004 -0.00006 -0.00001 -3.14093 D112 0.00021 0.00000 -0.00010 0.00005 -0.00005 0.00016 Item Value Threshold Converged? Maximum Force 0.000529 0.000002 NO RMS Force 0.000067 0.000001 NO Maximum Displacement 0.027867 0.000006 NO RMS Displacement 0.005830 0.000004 NO Predicted change in Energy=-4.956038D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.673451 5.298087 7.287547 2 9 0 -1.139742 7.908301 3.756130 3 9 0 3.815138 9.713452 3.887200 4 8 0 3.132614 5.687600 4.874666 5 1 0 3.392257 5.429713 3.964218 6 7 0 5.365099 7.362692 0.984231 7 7 0 4.543833 5.971628 2.547897 8 7 0 5.014269 7.103619 3.125267 9 7 0 2.003762 7.549518 8.467495 10 7 0 -0.394639 9.354437 15.461128 11 6 0 4.774572 6.178373 1.265268 12 6 0 5.494102 7.918179 2.174304 13 6 0 4.923715 7.276845 4.565176 14 6 0 3.514410 7.002043 5.051255 15 6 0 2.371701 8.051476 4.903270 16 6 0 1.031418 7.532862 4.534848 17 6 0 0.075022 8.368411 4.096746 18 6 0 0.270512 9.800948 4.219156 19 6 0 1.547438 10.217116 4.192643 20 6 0 2.585121 9.405691 4.363623 21 6 0 3.010400 7.630980 6.282110 22 6 0 2.259044 6.939852 7.349554 23 6 0 1.039512 5.498381 8.869322 24 6 0 1.310401 6.748128 9.346938 25 6 0 0.937256 7.290847 10.666210 26 6 0 0.276303 6.509018 11.619573 27 6 0 -0.068942 7.034236 12.851999 28 6 0 0.245425 8.362410 13.154658 29 6 0 0.906688 9.152565 12.211147 30 6 0 1.247136 8.617416 10.980521 31 6 0 -0.109754 8.910665 14.431530 32 1 0 4.506832 5.449573 0.513786 33 1 0 5.913319 8.889607 2.390514 34 1 0 0.828628 6.475382 4.634604 35 1 0 -0.578076 10.417821 4.508062 36 1 0 3.610107 8.437533 6.690486 37 1 0 0.513128 4.689522 9.353070 38 1 0 0.027956 5.476209 11.403636 39 1 0 -0.580660 6.420956 13.584596 40 1 0 1.150201 10.182248 12.446365 41 1 0 1.759328 9.222738 10.243355 42 1 0 5.250927 8.283656 4.805726 43 1 0 5.585788 6.555266 5.051168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.215188 0.000000 3 F 5.970312 5.275091 0.000000 4 O 2.846554 4.943244 4.201001 0.000000 5 H 3.743813 5.169692 4.305250 0.981242 0.000000 6 N 7.590958 7.091831 4.044216 4.788048 4.063107 7 N 5.581848 6.124831 4.040541 2.736067 1.904144 8 N 5.634322 6.238378 2.971479 2.933621 2.477241 9 N 2.563265 5.675148 5.379851 4.201127 5.167301 10 N 9.356197 11.817507 12.320995 11.745654 12.724897 11 C 6.830790 6.646514 4.504645 3.995577 3.123398 12 C 6.899819 6.819835 2.995987 4.224223 3.716720 13 C 4.678782 6.149699 2.761458 2.414441 2.473542 14 C 3.360594 4.915260 2.966008 1.380113 1.915409 15 C 3.708569 3.696845 2.424473 2.483488 2.965972 16 C 3.603300 2.336941 3.594930 2.817000 3.212851 17 C 4.707767 1.342897 3.980140 4.140142 4.433684 18 C 5.626635 2.405269 3.561210 5.053805 5.377544 19 C 5.813016 3.569609 2.342954 4.847107 5.135636 20 C 5.123757 4.060275 1.354487 3.792771 4.076689 21 C 2.870666 4.866329 3.274124 2.402616 3.219319 22 C 1.744178 5.040073 4.701295 2.907976 3.876233 23 C 1.715812 6.058185 7.091718 4.513774 5.440604 24 C 2.544704 6.213400 6.698924 4.944330 5.919968 25 C 3.991046 7.241849 7.752818 6.397811 7.376147 26 C 4.710078 8.111530 9.087427 7.370686 8.335378 27 C 6.083854 9.200296 10.130740 8.700646 9.671973 28 C 6.771435 9.510901 10.022671 9.167810 10.147288 29 C 6.299743 8.787683 8.835257 8.413363 9.383470 30 C 4.983749 7.641457 7.623066 7.029959 7.999469 31 C 8.201648 10.771712 11.279722 10.594090 11.573492 32 H 7.344033 6.960024 5.480787 4.578472 3.626038 33 H 7.406512 7.250761 2.705764 4.914894 4.561048 34 H 3.022888 2.588331 4.467992 2.446748 2.848689 35 H 6.245526 2.679283 4.492430 6.023172 6.398478 36 H 3.736742 5.608172 3.086813 3.329765 4.065338 37 H 2.446035 6.664703 8.125200 5.283368 6.154429 38 H 4.436392 8.109435 9.423045 7.232637 8.164902 39 H 6.781938 9.956080 11.144643 9.496794 10.455540 40 H 7.123357 9.270105 8.976689 9.025654 9.977986 41 H 4.913967 7.226094 6.698347 6.573122 7.515388 42 H 5.279336 6.487156 2.224746 3.351344 3.508244 43 H 4.678490 6.981446 3.803178 2.608076 2.694422 6 7 8 9 10 6 N 0.000000 7 N 2.248241 0.000000 8 N 2.185002 1.355017 0.000000 9 N 8.205653 6.631994 6.148283 0.000000 10 N 15.707393 14.233181 13.656352 7.610583 0.000000 11 C 1.352892 1.319515 2.091204 7.837698 15.437959 12 C 1.319652 2.198100 1.340924 7.205736 14.604102 13 C 3.609066 2.432554 1.453116 4.881452 12.301344 14 C 4.482834 2.896251 2.443221 3.775246 11.365733 15 C 4.979329 3.819909 3.323085 3.618155 10.991757 16 C 5.605055 4.326949 4.246678 4.051104 11.168499 17 C 6.219658 5.302242 5.190341 4.847068 11.416742 18 C 6.508813 5.976459 5.565555 5.110918 11.270481 19 C 5.745971 5.450480 4.780384 5.059513 11.467111 20 C 4.829329 4.350425 3.568448 4.541489 11.490701 21 C 5.803802 4.364541 3.776144 2.407460 9.940773 22 C 7.095330 5.404963 5.046056 1.298713 8.869606 23 C 9.184826 7.243248 7.167263 2.301826 7.770319 24 C 9.314136 7.568685 7.249428 1.377096 6.861730 25 C 10.646675 8.980799 8.574551 2.457375 5.387355 26 C 11.820960 10.039716 9.744491 3.741971 4.827434 27 C 13.056823 11.339372 10.975116 4.877038 3.506703 28 C 13.241216 11.691686 11.176543 5.071690 2.591063 29 C 12.211663 10.803961 10.179569 4.217613 3.506649 30 C 10.883831 9.432792 8.842392 2.833406 4.828506 31 C 14.601373 13.096356 12.544027 6.472201 1.156792 32 H 2.148945 2.100361 3.132602 8.598641 16.207882 33 H 2.147009 3.227207 2.130236 7.349162 14.520584 34 H 5.890001 4.290787 4.493592 4.150393 11.269382 35 H 7.554636 7.060086 6.646080 5.529029 11.006094 36 H 6.066022 4.910557 4.057312 2.554737 9.685189 37 H 10.036181 8.012538 8.054419 3.344519 7.739111 38 H 11.857821 9.953024 9.800162 4.101626 5.628720 39 H 13.964531 12.176660 11.881365 5.842740 3.487304 40 H 12.533785 11.279437 10.549495 4.846776 3.487206 41 H 10.109042 8.805865 8.108791 2.452161 5.646422 42 H 3.932561 3.308058 2.066987 4.948898 12.106056 43 H 4.152182 2.773567 2.082407 5.048835 12.327536 11 12 13 14 15 11 C 0.000000 12 C 2.090693 0.000000 13 C 3.481132 2.540260 0.000000 14 C 4.074327 3.610448 1.515892 0.000000 15 C 4.745246 4.149025 2.688333 1.558523 0.000000 16 C 5.151310 5.063219 3.900826 2.591080 1.483595 17 C 5.907563 5.767575 4.992070 3.821968 2.454723 18 C 6.491152 5.917104 5.305009 4.364531 2.818450 19 C 5.940990 4.993491 4.492573 3.865603 2.423715 20 C 4.980872 3.932935 3.168853 2.667197 1.473318 21 C 5.512810 4.808880 2.595005 1.471256 1.576691 22 C 6.627689 6.181094 3.868694 2.619539 2.689369 23 C 8.499100 8.397741 6.064292 4.792051 4.901285 24 C 8.811271 8.385645 6.016712 4.834772 4.750922 25 C 10.214710 9.657684 7.287981 6.184889 5.987293 26 C 11.294042 10.882291 8.482482 7.339701 7.202680 27 C 12.587473 12.072365 9.677651 8.584466 8.376982 28 C 12.908942 12.178428 9.840937 8.843190 8.526614 29 C 11.984098 11.104336 8.838308 7.917639 7.534171 30 C 10.619693 9.801791 7.514720 6.550279 6.206281 31 C 14.306380 13.513986 11.195986 10.235573 9.883500 32 H 1.080536 3.134651 4.463908 4.897315 5.531388 33 H 3.148605 1.079890 2.882616 4.049347 4.422608 34 H 5.197221 5.468215 4.173355 2.768464 2.222010 35 H 7.559065 6.968929 6.335510 5.358268 3.802231 36 H 5.991058 4.920880 2.754941 2.181024 2.208355 37 H 9.262242 9.314988 7.005101 5.732457 5.878584 38 H 11.216501 11.001024 8.600888 7.405151 7.374273 39 H 13.435148 13.013039 10.600973 9.482888 9.313456 40 H 12.417085 11.380277 9.208360 8.389924 7.932877 41 H 9.948161 8.986656 6.785393 5.913519 5.501215 42 H 4.146562 2.667787 1.085634 2.172166 2.890218 43 H 3.890137 3.184696 1.093255 2.119013 3.548362 16 17 18 19 20 16 C 0.000000 17 C 1.343417 0.000000 18 C 2.413059 1.450987 0.000000 19 C 2.754742 2.365358 1.343294 0.000000 20 C 2.439427 2.729061 2.352555 1.328318 0.000000 21 C 2.641765 3.733104 4.058513 3.632386 2.647839 22 C 3.127506 4.170310 4.683964 4.605749 3.886189 23 C 4.788198 5.651972 6.381809 6.663015 6.160949 24 C 4.883630 5.631695 6.057658 6.217460 5.789730 25 C 6.136859 6.712857 6.950515 7.130388 6.849133 26 C 7.198040 7.751824 8.099569 8.397920 8.146788 27 C 8.404429 8.857494 9.071710 9.366315 9.204367 28 C 8.695232 9.059517 9.050593 9.244073 9.156686 29 C 7.846308 8.194514 8.043447 8.114199 8.029000 30 C 6.539839 6.987289 6.933297 6.980294 6.796684 31 C 10.057083 10.350649 10.258157 10.454085 10.434086 32 H 5.708550 6.402981 7.114115 6.709803 5.845091 33 H 5.501990 6.104801 6.001312 4.906207 3.903384 34 H 1.081359 2.107314 3.397570 3.835699 3.427158 35 H 3.303661 2.189931 1.088164 2.158143 3.324317 36 H 3.480638 4.385099 4.372558 3.696043 2.720701 37 H 5.618582 6.430793 7.248629 7.632437 7.171470 38 H 7.239958 7.858605 8.389217 8.762616 8.458232 39 H 9.259215 9.707821 9.993014 10.351252 10.195938 40 H 8.344186 8.611744 8.282887 8.263349 8.245771 41 H 5.997715 6.430207 6.232325 6.135535 5.940257 42 H 4.294336 5.224923 5.239348 4.222554 2.925907 43 H 4.686637 5.879367 6.283220 5.518558 4.195431 21 22 23 24 25 21 C 0.000000 22 C 1.477034 0.000000 23 C 3.889221 2.423797 0.000000 24 C 3.614221 2.219510 1.365051 0.000000 25 C 4.861476 3.587553 2.540117 1.474537 0.000000 26 C 6.101032 4.727573 3.027830 2.508267 1.398934 27 C 7.280240 5.975395 4.410129 3.777552 2.419909 28 C 7.443923 6.306947 5.215107 4.270692 2.796292 29 C 6.472580 5.509996 4.953634 3.761381 2.419453 30 C 5.114413 4.125786 3.772088 2.483311 1.398071 31 C 8.819637 7.723322 6.625907 5.704952 4.230564 32 H 6.345976 7.348551 9.046529 9.483037 10.918053 33 H 5.015536 6.461218 8.788024 8.611888 9.787972 34 H 2.968133 3.103671 4.351073 4.744743 6.087451 35 H 4.877590 5.312212 6.770382 6.359851 7.070855 36 H 1.084872 2.121978 4.471454 3.898650 4.925993 37 H 4.931464 3.482282 1.079512 2.207610 2.944675 38 H 6.306190 4.853410 2.728824 2.737234 2.159522 39 H 8.227161 6.870876 5.070494 4.651979 3.402611 40 H 6.925845 6.141673 5.894581 4.628746 3.402130 41 H 4.448633 3.719593 4.034468 2.669980 2.141685 42 H 2.761459 4.150690 6.481249 6.205497 7.344297 43 H 3.050411 4.061737 6.030251 6.063808 7.326570 26 27 28 29 30 26 C 0.000000 27 C 1.383446 0.000000 28 C 2.406762 1.398026 0.000000 29 C 2.781310 2.418649 1.397078 0.000000 30 C 2.407540 2.782257 2.407348 1.384459 0.000000 31 C 3.718070 2.453073 1.434272 2.453930 3.719759 32 H 11.931400 13.254447 13.654152 12.786768 11.411109 33 H 11.073332 12.193135 12.176607 11.026347 9.779345 34 H 7.006853 8.285139 8.745989 8.036006 6.710747 35 H 8.159798 9.018268 8.925609 7.946252 6.961723 36 H 6.255344 7.312243 7.287816 6.188493 4.901061 37 H 2.916108 4.251940 5.292810 5.314343 4.314594 38 H 1.083974 2.129458 3.382828 3.865208 3.395970 39 H 2.145567 1.083820 2.153255 3.400038 3.866069 40 H 3.865216 3.400122 2.152234 1.083916 2.146343 41 H 3.384910 3.864860 3.392308 2.145722 1.082668 42 H 8.621179 9.726488 9.734779 8.629465 7.366806 43 H 8.446106 9.646676 9.871768 8.938973 7.631094 31 32 33 34 35 31 C 0.000000 32 H 15.066374 0.000000 33 H 13.463429 4.163430 0.000000 34 H 10.138586 5.618061 6.059580 0.000000 35 H 10.048187 8.154386 6.996975 4.187798 0.000000 36 H 8.601453 6.919801 4.898869 3.976595 5.121073 37 H 6.633007 9.729352 9.761146 5.054974 7.581441 38 H 4.580676 11.774968 11.292703 6.889065 8.505042 39 H 2.671647 14.059596 13.174729 9.060431 9.917582 40 H 2.673068 13.268444 11.201712 8.652622 8.127674 41 H 4.596919 10.791203 8.890092 6.314448 6.307556 42 H 11.035676 5.196773 2.576662 4.780780 6.214542 43 H 11.224005 4.793177 3.554646 4.776031 7.294348 36 37 38 39 40 36 H 0.000000 37 H 5.543304 0.000000 38 H 6.619292 2.249241 0.000000 39 H 8.316122 4.701069 2.453477 0.000000 40 H 6.498100 6.335958 4.949092 4.294039 0.000000 41 H 4.082256 4.784942 4.287235 4.948679 2.478900 42 H 2.503654 7.486179 8.870941 10.702599 8.876934 43 H 3.183333 6.907911 8.509271 10.529127 9.355125 41 42 43 41 H 0.000000 42 H 6.530004 0.000000 43 H 6.979686 1.777557 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183275 0.0636862 0.0615279 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3332533825 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.009092 -0.005113 0.004000 Rot= 1.000000 0.000099 0.000019 -0.000259 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=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 3.55D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1040 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2239 2147. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005214 A.U. after 10 cycles NFock= 10 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 -0.000121018 0.000077923 -0.000084872 2 9 0.000123954 0.000064994 0.000023458 3 9 0.000145323 0.000018152 -0.000010916 4 8 -0.000055553 -0.000046906 0.000261551 5 1 0.000040923 -0.000028963 -0.000089149 6 7 0.000173023 0.000027824 0.000052497 7 7 -0.000022092 -0.000126750 -0.000032944 8 7 0.000063114 0.000042526 -0.000023560 9 7 -0.000016688 0.000038912 -0.000097852 10 7 -0.000257234 0.000236698 0.000751377 11 6 -0.000024729 0.000178043 0.000097582 12 6 -0.000110696 -0.000009867 -0.000294575 13 6 0.000103306 -0.000071311 -0.000026938 14 6 -0.000120171 0.000051334 0.000067605 15 6 0.000023944 0.000050105 -0.000009018 16 6 0.000124157 0.000000171 0.000039702 17 6 -0.000235097 -0.000046212 -0.000063628 18 6 -0.000009044 -0.000001243 0.000011094 19 6 0.000060618 -0.000012173 -0.000072360 20 6 -0.000208625 -0.000016102 0.000124416 21 6 0.000016500 -0.000083750 -0.000073948 22 6 0.000076123 0.000076504 0.000059831 23 6 0.000101888 -0.000137394 0.000079524 24 6 -0.000104834 -0.000021974 -0.000018052 25 6 -0.000035079 -0.000064732 -0.000009073 26 6 -0.000034806 -0.000043932 0.000058828 27 6 0.000006761 -0.000048519 -0.000062829 28 6 -0.000040992 -0.000091773 -0.000023865 29 6 0.000024931 -0.000007237 -0.000055181 30 6 0.000022915 0.000147216 0.000076470 31 6 0.000311914 -0.000139715 -0.000757506 32 1 0.000008030 0.000019912 0.000042922 33 1 -0.000017061 -0.000035520 -0.000000949 34 1 -0.000001383 0.000021554 0.000033060 35 1 -0.000010012 -0.000018449 0.000014046 36 1 0.000016858 -0.000042665 -0.000021577 37 1 0.000022716 0.000027836 0.000019185 38 1 0.000002470 0.000025345 0.000009770 39 1 0.000001256 -0.000009761 -0.000017001 40 1 0.000004640 0.000004872 -0.000008435 41 1 -0.000016183 -0.000008987 0.000030724 42 1 0.000035562 -0.000021175 -0.000013736 43 1 -0.000069628 0.000025189 0.000014324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757506 RMS 0.000127160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000822906 RMS 0.000074613 Search for a local minimum. Step number 6 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.47D-06 DEPred=-4.96D-06 R= 7.01D-01 TightC=F SS= 1.41D+00 RLast= 2.96D-02 DXNew= 3.9167D-01 8.8925D-02 Trust test= 7.01D-01 RLast= 2.96D-02 DXMaxT set to 2.33D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00457 0.01038 0.01078 0.01105 0.01164 Eigenvalues --- 0.01447 0.01581 0.01632 0.01640 0.01656 Eigenvalues --- 0.01747 0.01802 0.01844 0.01913 0.01979 Eigenvalues --- 0.02115 0.02123 0.02139 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02229 0.02235 0.02240 Eigenvalues --- 0.02256 0.02303 0.02395 0.02419 0.02482 Eigenvalues --- 0.02532 0.02551 0.02575 0.02613 0.02758 Eigenvalues --- 0.02906 0.03630 0.04539 0.05169 0.05645 Eigenvalues --- 0.06517 0.09150 0.09234 0.11213 0.12785 Eigenvalues --- 0.12990 0.15747 0.15963 0.15984 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16036 Eigenvalues --- 0.16400 0.17384 0.17860 0.20307 0.20825 Eigenvalues --- 0.21998 0.22718 0.22944 0.23196 0.23445 Eigenvalues --- 0.23816 0.24008 0.24114 0.24469 0.24592 Eigenvalues --- 0.24923 0.24991 0.24996 0.25000 0.25525 Eigenvalues --- 0.26904 0.29559 0.30402 0.30434 0.30808 Eigenvalues --- 0.32206 0.33236 0.33639 0.34400 0.34876 Eigenvalues --- 0.34984 0.35241 0.35286 0.35365 0.35427 Eigenvalues --- 0.35463 0.35475 0.35587 0.35649 0.35790 Eigenvalues --- 0.35898 0.35992 0.36015 0.36279 0.40355 Eigenvalues --- 0.42124 0.42728 0.43286 0.45987 0.46102 Eigenvalues --- 0.47052 0.47918 0.48099 0.48634 0.49039 Eigenvalues --- 0.49956 0.51612 0.51833 0.52069 0.54300 Eigenvalues --- 0.54859 0.55516 0.57283 0.58728 0.60150 Eigenvalues --- 0.62608 0.64935 1.34383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-5.76550000D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67517 0.88682 -0.18484 -0.10537 -0.27179 Iteration 1 RMS(Cart)= 0.00129022 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29602 0.00001 0.00000 -0.00002 -0.00002 3.29600 R2 3.24242 -0.00001 -0.00001 -0.00002 -0.00003 3.24239 R3 2.53771 -0.00014 0.00025 -0.00027 -0.00002 2.53769 R4 2.55961 0.00014 -0.00022 0.00030 0.00007 2.55968 R5 1.85428 0.00010 0.00001 0.00000 0.00001 1.85429 R6 2.60803 0.00005 -0.00006 0.00001 -0.00005 2.60799 R7 2.55660 -0.00003 -0.00006 0.00005 -0.00001 2.55658 R8 2.49378 -0.00019 -0.00013 0.00008 -0.00005 2.49373 R9 2.56061 -0.00001 -0.00054 0.00053 -0.00001 2.56060 R10 2.49352 -0.00002 0.00009 -0.00011 -0.00001 2.49351 R11 2.53398 0.00014 0.00004 0.00001 0.00005 2.53403 R12 2.74599 0.00015 0.00003 0.00017 0.00020 2.74620 R13 2.45421 -0.00004 0.00009 -0.00010 -0.00001 2.45420 R14 2.60233 0.00009 -0.00031 0.00041 0.00010 2.60243 R15 2.18602 0.00082 -0.00024 0.00064 0.00039 2.18641 R16 2.04192 -0.00005 -0.00006 0.00000 -0.00006 2.04186 R17 2.04070 -0.00004 -0.00001 -0.00004 -0.00005 2.04064 R18 2.86462 0.00019 0.00001 0.00024 0.00026 2.86488 R19 2.05155 -0.00001 0.00002 -0.00004 -0.00002 2.05153 R20 2.06595 -0.00005 0.00009 -0.00018 -0.00009 2.06587 R21 2.94518 0.00003 0.00070 -0.00043 0.00027 2.94545 R22 2.78027 -0.00008 -0.00004 -0.00017 -0.00021 2.78006 R23 2.80359 -0.00005 -0.00008 -0.00012 -0.00020 2.80339 R24 2.78417 -0.00005 -0.00025 0.00001 -0.00024 2.78392 R25 2.97951 -0.00007 0.00019 -0.00015 0.00005 2.97956 R26 2.53869 0.00007 -0.00005 0.00012 0.00007 2.53876 R27 2.04347 -0.00002 -0.00002 -0.00001 -0.00003 2.04344 R28 2.74197 -0.00001 -0.00021 0.00004 -0.00017 2.74180 R29 2.53846 0.00005 0.00030 -0.00009 0.00021 2.53866 R30 2.05633 0.00000 -0.00001 0.00002 0.00001 2.05634 R31 2.51016 -0.00001 0.00035 -0.00019 0.00016 2.51032 R32 2.79119 -0.00004 -0.00002 -0.00004 -0.00006 2.79113 R33 2.05011 -0.00003 0.00005 -0.00010 -0.00005 2.05006 R34 2.57957 0.00000 0.00008 -0.00008 0.00001 2.57958 R35 2.03998 -0.00002 -0.00002 -0.00001 -0.00004 2.03995 R36 2.78647 -0.00000 0.00007 -0.00007 0.00000 2.78647 R37 2.64360 0.00002 -0.00000 0.00003 0.00003 2.64363 R38 2.64197 0.00011 -0.00018 0.00028 0.00010 2.64207 R39 2.61433 -0.00008 0.00018 -0.00027 -0.00009 2.61425 R40 2.04841 -0.00003 0.00001 -0.00005 -0.00005 2.04837 R41 2.64189 0.00004 -0.00008 0.00013 0.00005 2.64193 R42 2.04812 -0.00001 -0.00001 -0.00001 -0.00002 2.04810 R43 2.64009 0.00000 -0.00002 0.00002 0.00000 2.64010 R44 2.71038 0.00002 -0.00006 0.00007 0.00002 2.71040 R45 2.61625 -0.00010 0.00020 -0.00030 -0.00010 2.61615 R46 2.04830 0.00000 -0.00004 0.00003 -0.00001 2.04830 R47 2.04595 -0.00003 0.00006 -0.00011 -0.00005 2.04590 A1 1.55219 0.00003 -0.00043 0.00054 0.00011 1.55230 A2 1.87112 -0.00000 0.00057 -0.00074 -0.00018 1.87094 A3 1.79653 -0.00008 -0.00118 0.00105 -0.00013 1.79640 A4 1.79526 -0.00010 -0.00091 0.00083 -0.00008 1.79518 A5 1.90660 -0.00004 0.00030 -0.00032 -0.00002 1.90658 A6 2.09460 0.00003 0.00002 0.00006 0.00008 2.09468 A7 2.28184 0.00001 -0.00032 0.00027 -0.00005 2.28179 A8 1.95575 -0.00003 -0.00014 0.00010 -0.00004 1.95570 A9 1.99919 0.00014 0.00126 -0.00112 0.00014 1.99933 A10 2.15811 -0.00006 -0.00067 0.00066 -0.00002 2.15809 A11 2.12589 -0.00009 -0.00059 0.00046 -0.00013 2.12576 A12 1.92716 0.00007 0.00052 -0.00044 0.00008 1.92724 A13 2.21075 -0.00003 -0.00047 0.00046 -0.00002 2.21074 A14 2.14525 -0.00004 -0.00004 -0.00002 -0.00006 2.14519 A15 1.93271 0.00024 0.00046 0.00003 0.00048 1.93320 A16 1.88739 -0.00013 -0.00038 0.00019 -0.00019 1.88720 A17 1.90083 -0.00001 -0.00005 0.00020 0.00014 1.90097 A18 1.95765 -0.00003 -0.00031 0.00027 -0.00004 1.95761 A19 1.87635 -0.00011 0.00028 -0.00056 -0.00027 1.87608 A20 1.90824 0.00003 0.00002 -0.00014 -0.00012 1.90813 A21 1.97014 0.00003 0.00023 -0.00005 0.00018 1.97032 A22 2.01123 -0.00000 0.00060 -0.00037 0.00023 2.01145 A23 2.00360 -0.00010 -0.00032 -0.00016 -0.00047 2.00313 A24 2.12838 0.00001 -0.00032 0.00014 -0.00017 2.12820 A25 2.10511 0.00005 -0.00030 0.00042 0.00012 2.10523 A26 2.03820 -0.00003 -0.00004 -0.00013 -0.00017 2.03803 A27 2.15016 0.00005 0.00015 -0.00002 0.00013 2.15028 A28 1.94036 0.00000 0.00015 0.00003 0.00018 1.94054 A29 2.08277 -0.00006 0.00006 -0.00017 -0.00012 2.08265 A30 2.10223 0.00006 -0.00030 0.00024 -0.00006 2.10218 A31 2.10216 0.00004 -0.00014 0.00017 0.00003 2.10219 A32 2.08100 -0.00002 0.00011 -0.00013 -0.00002 2.08098 A33 2.09995 -0.00001 0.00003 -0.00004 -0.00001 2.09994 A34 2.11018 0.00005 -0.00033 0.00034 0.00001 2.11018 A35 2.07321 0.00000 -0.00007 0.00002 -0.00005 2.07315 A36 2.08360 -0.00005 0.00031 -0.00026 0.00005 2.08366 A37 2.01782 0.00001 0.00045 -0.00013 0.00032 2.01814 A38 2.06805 -0.00002 -0.00019 -0.00001 -0.00020 2.06786 A39 2.17842 0.00002 -0.00039 0.00030 -0.00009 2.17833 A40 2.15413 -0.00001 -0.00070 0.00029 -0.00042 2.15372 A41 2.05921 -0.00005 -0.00020 -0.00002 -0.00022 2.05900 A42 2.12391 0.00002 -0.00035 0.00022 -0.00013 2.12378 A43 2.08917 0.00002 0.00055 -0.00013 0.00042 2.08959 A44 2.18811 -0.00006 0.00020 -0.00037 -0.00017 2.18794 A45 2.03014 0.00000 0.00003 -0.00012 -0.00010 2.03005 A46 2.15404 -0.00004 -0.00012 -0.00016 -0.00029 2.15375 A47 1.93354 -0.00001 -0.00038 0.00044 0.00005 1.93360 A48 1.93589 0.00005 -0.00000 0.00026 0.00026 1.93615 A49 1.98940 0.00001 0.00038 -0.00041 -0.00003 1.98937 A50 2.19634 -0.00013 -0.00000 -0.00024 -0.00024 2.19610 A51 2.09721 0.00012 -0.00037 0.00064 0.00027 2.09747 A52 1.93490 -0.00004 0.00041 -0.00052 -0.00011 1.93479 A53 2.10111 0.00005 -0.00043 0.00052 0.00009 2.10120 A54 2.24717 -0.00001 0.00002 0.00000 0.00003 2.24719 A55 1.99244 0.00003 -0.00019 0.00029 0.00010 1.99253 A56 2.07670 0.00001 -0.00006 0.00010 0.00003 2.07673 A57 2.21405 -0.00004 0.00026 -0.00039 -0.00013 2.21392 A58 2.12186 -0.00003 0.00015 -0.00025 -0.00010 2.12176 A59 2.08782 0.00002 -0.00005 0.00008 0.00003 2.08785 A60 2.07351 0.00002 -0.00011 0.00017 0.00006 2.07357 A61 2.10928 -0.00002 0.00007 -0.00012 -0.00005 2.10922 A62 2.10016 0.00002 -0.00004 0.00010 0.00006 2.10021 A63 2.07375 0.00001 -0.00002 0.00002 -0.00000 2.07374 A64 2.09142 -0.00000 0.00001 -0.00003 -0.00003 2.09139 A65 2.10036 -0.00002 0.00008 -0.00014 -0.00006 2.10030 A66 2.09141 0.00002 -0.00008 0.00017 0.00009 2.09150 A67 2.09156 0.00003 -0.00006 0.00016 0.00010 2.09166 A68 2.09463 0.00003 0.00005 -0.00003 0.00002 2.09465 A69 2.09700 -0.00006 0.00001 -0.00013 -0.00012 2.09687 A70 2.09218 -0.00001 0.00000 -0.00007 -0.00006 2.09212 A71 2.09100 0.00002 -0.00005 0.00014 0.00009 2.09109 A72 2.10000 -0.00000 0.00005 -0.00007 -0.00002 2.09998 A73 2.10843 -0.00001 0.00009 -0.00011 -0.00002 2.10841 A74 2.07407 0.00002 -0.00010 0.00018 0.00008 2.07415 A75 2.10069 -0.00001 0.00001 -0.00007 -0.00006 2.10063 A76 3.14340 -0.00021 -0.00128 -0.00392 -0.00521 3.13819 A77 3.14249 -0.00003 -0.00030 -0.00046 -0.00076 3.14174 D1 0.01301 -0.00009 -0.00169 0.00012 -0.00157 0.01144 D2 3.13089 -0.00007 -0.00109 -0.00022 -0.00131 3.12958 D3 -0.01218 0.00009 0.00187 -0.00022 0.00166 -0.01052 D4 3.13470 0.00003 0.00060 0.00005 0.00065 3.13535 D5 -0.80356 -0.00001 -0.00058 -0.00008 -0.00066 -0.80423 D6 1.75322 0.00005 0.00005 -0.00044 -0.00039 1.75283 D7 2.97505 -0.00001 0.00005 -0.00053 -0.00048 2.97458 D8 -0.00782 -0.00006 -0.00069 -0.00015 -0.00084 -0.00866 D9 3.13376 -0.00001 -0.00029 0.00011 -0.00018 3.13359 D10 0.00798 0.00007 0.00087 0.00003 0.00091 0.00888 D11 -3.12586 0.00001 -0.00006 -0.00003 -0.00009 -3.12595 D12 0.00089 0.00001 0.00035 -0.00017 0.00018 0.00106 D13 3.12616 0.00002 0.00003 0.00047 0.00050 3.12666 D14 0.00440 0.00003 0.00022 0.00020 0.00042 0.00481 D15 -3.13719 -0.00002 -0.00017 -0.00005 -0.00023 -3.13742 D16 -0.00589 -0.00005 -0.00081 0.00009 -0.00072 -0.00661 D17 3.12829 0.00001 0.00008 0.00016 0.00024 3.12853 D18 -3.12883 -0.00006 -0.00045 -0.00064 -0.00108 -3.12992 D19 0.00535 -0.00000 0.00044 -0.00057 -0.00013 0.00522 D20 -0.88209 0.00000 0.00138 -0.00125 0.00012 -0.88196 D21 -3.03350 -0.00004 0.00173 -0.00174 -0.00001 -3.03351 D22 1.17766 0.00000 0.00196 -0.00180 0.00016 1.17782 D23 2.23917 0.00001 0.00099 -0.00046 0.00052 2.23969 D24 0.08776 -0.00003 0.00134 -0.00095 0.00039 0.08815 D25 -1.98426 0.00001 0.00156 -0.00101 0.00056 -1.98370 D26 -0.01003 0.00006 0.00101 0.00002 0.00103 -0.00901 D27 -3.12939 0.00004 0.00044 0.00035 0.00079 -3.12860 D28 0.00029 0.00001 0.00049 -0.00019 0.00030 0.00060 D29 -3.13896 -0.00001 -0.00015 -0.00013 -0.00028 -3.13924 D30 1.13880 0.00008 0.00115 -0.00023 0.00093 1.13972 D31 -1.37360 0.00003 0.00010 0.00036 0.00047 -1.37313 D32 -2.68102 0.00002 0.00049 0.00000 0.00049 -2.68053 D33 -3.03410 0.00007 0.00077 0.00022 0.00099 -3.03311 D34 0.73668 0.00002 -0.00028 0.00081 0.00054 0.73722 D35 -0.57074 0.00001 0.00010 0.00046 0.00056 -0.57018 D36 -0.93582 0.00002 0.00079 -0.00014 0.00064 -0.93518 D37 2.83497 -0.00003 -0.00026 0.00045 0.00019 2.83515 D38 1.52755 -0.00004 0.00012 0.00009 0.00021 1.52776 D39 -0.04524 -0.00006 -0.00068 0.00012 -0.00056 -0.04580 D40 -2.56657 -0.00008 -0.00118 0.00033 -0.00085 -2.56742 D41 2.45361 0.00001 0.00026 -0.00037 -0.00011 2.45350 D42 -0.06771 -0.00002 -0.00024 -0.00017 -0.00041 -0.06812 D43 0.09819 -0.00004 -0.00089 0.00020 -0.00069 0.09749 D44 2.66553 -0.00003 -0.00043 -0.00019 -0.00062 2.66491 D45 -2.35312 -0.00003 -0.00040 -0.00008 -0.00049 -2.35361 D46 0.21422 -0.00003 0.00006 -0.00047 -0.00042 0.21380 D47 -2.87982 -0.00002 0.00024 0.00036 0.00060 -2.87922 D48 0.27495 -0.00002 0.00015 0.00056 0.00071 0.27566 D49 -0.28698 0.00002 0.00069 0.00017 0.00087 -0.28611 D50 2.86780 0.00002 0.00061 0.00037 0.00097 2.86877 D51 2.28310 0.00004 0.00044 0.00042 0.00086 2.28396 D52 -0.84531 0.00004 0.00035 0.00061 0.00097 -0.84435 D53 0.08467 -0.00002 -0.00003 -0.00124 -0.00127 0.08340 D54 3.07090 -0.00002 -0.00010 -0.00067 -0.00077 3.07014 D55 -2.46678 -0.00003 -0.00045 -0.00099 -0.00145 -2.46823 D56 0.51945 -0.00003 -0.00052 -0.00043 -0.00094 0.51851 D57 1.25359 -0.00001 -0.00033 -0.00109 -0.00142 1.25216 D58 -2.04337 -0.00000 -0.00040 -0.00052 -0.00092 -2.04428 D59 -0.19788 0.00002 -0.00056 0.00041 -0.00015 -0.19803 D60 -2.55527 -0.00000 0.00010 -0.00041 -0.00031 -2.55558 D61 2.31872 0.00002 -0.00067 0.00059 -0.00008 2.31864 D62 -0.03866 -0.00001 -0.00001 -0.00023 -0.00025 -0.03891 D63 3.13730 -0.00001 0.00065 -0.00083 -0.00019 3.13712 D64 -0.19906 0.00000 0.00008 -0.00021 -0.00013 -0.19918 D65 -0.01761 -0.00001 0.00074 -0.00103 -0.00029 -0.01791 D66 2.92921 -0.00000 0.00017 -0.00041 -0.00024 2.92898 D67 -2.83259 -0.00000 -0.00147 0.00104 -0.00043 -2.83302 D68 0.50655 0.00000 -0.00073 0.00014 -0.00059 0.50595 D69 0.49963 -0.00001 -0.00088 0.00039 -0.00050 0.49913 D70 -2.44442 -0.00001 -0.00015 -0.00051 -0.00066 -2.44508 D71 -0.27129 -0.00001 0.00107 -0.00070 0.00037 -0.27092 D72 2.65863 -0.00003 0.00032 0.00022 0.00053 2.65916 D73 2.73121 0.00002 -0.00037 0.00126 0.00089 2.73210 D74 -0.24910 0.00002 -0.00033 0.00070 0.00037 -0.24873 D75 -0.12290 -0.00001 0.00025 0.00032 0.00057 -0.12233 D76 2.99363 0.00001 0.00089 -0.00005 0.00084 2.99447 D77 1.21052 -0.00001 0.00061 -0.00010 0.00051 1.21103 D78 -1.95613 0.00001 0.00125 -0.00047 0.00077 -1.95536 D79 -2.71617 -0.00000 -0.00019 0.00079 0.00059 -2.71558 D80 0.40036 0.00002 0.00044 0.00042 0.00086 0.40122 D81 0.00952 -0.00008 -0.00176 0.00028 -0.00148 0.00804 D82 -3.13463 -0.00005 -0.00105 0.00021 -0.00084 -3.13547 D83 -3.13793 -0.00001 -0.00035 -0.00002 -0.00037 -3.13829 D84 0.00111 0.00001 0.00036 -0.00009 0.00027 0.00138 D85 -3.09993 0.00001 0.00037 -0.00032 0.00005 -3.09988 D86 0.04186 0.00001 0.00030 -0.00031 -0.00001 0.04185 D87 0.04433 -0.00002 -0.00036 -0.00025 -0.00062 0.04371 D88 -3.09706 -0.00002 -0.00043 -0.00024 -0.00068 -3.09774 D89 -3.13956 -0.00000 -0.00004 0.00001 -0.00004 -3.13960 D90 0.00490 -0.00000 -0.00001 -0.00007 -0.00007 0.00483 D91 0.00184 0.00000 0.00003 -0.00000 0.00002 0.00186 D92 -3.13688 0.00000 0.00006 -0.00008 -0.00001 -3.13690 D93 3.14011 0.00000 0.00003 0.00003 0.00006 3.14017 D94 -0.00099 0.00000 0.00010 -0.00006 0.00004 -0.00095 D95 -0.00129 -0.00000 -0.00004 0.00004 0.00000 -0.00129 D96 3.14079 -0.00000 0.00003 -0.00005 -0.00002 3.14077 D97 -0.00116 -0.00000 -0.00001 -0.00003 -0.00003 -0.00120 D98 -3.14129 -0.00000 0.00001 -0.00003 -0.00002 -3.14131 D99 3.13760 -0.00000 -0.00005 0.00005 0.00000 3.13760 D100 -0.00252 0.00000 -0.00002 0.00004 0.00002 -0.00251 D101 -0.00008 0.00000 -0.00000 0.00002 0.00002 -0.00006 D102 -3.14077 0.00000 0.00000 0.00005 0.00005 -3.14072 D103 3.14005 -0.00000 -0.00002 0.00003 0.00001 3.14006 D104 -0.00064 0.00000 -0.00002 0.00006 0.00004 -0.00060 D105 0.00062 0.00000 -0.00001 0.00002 0.00001 0.00062 D106 -3.14155 -0.00000 -0.00001 0.00001 0.00000 -3.14155 D107 3.14131 -0.00000 -0.00001 -0.00001 -0.00003 3.14128 D108 -0.00086 -0.00000 -0.00001 -0.00002 -0.00003 -0.00089 D109 0.00008 -0.00000 0.00003 -0.00005 -0.00002 0.00007 D110 3.14117 -0.00000 -0.00004 0.00004 0.00000 3.14118 D111 -3.14093 -0.00000 0.00003 -0.00004 -0.00001 -3.14094 D112 0.00016 0.00000 -0.00004 0.00005 0.00001 0.00017 Item Value Threshold Converged? Maximum Force 0.000823 0.000002 NO RMS Force 0.000075 0.000001 NO Maximum Displacement 0.009287 0.000006 NO RMS Displacement 0.001290 0.000004 NO Predicted change in Energy=-2.395318D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.673578 5.298792 7.287684 2 9 0 -1.139763 7.908954 3.756554 3 9 0 3.815935 9.713441 3.888480 4 8 0 3.131925 5.687394 4.876058 5 1 0 3.390630 5.429020 3.965475 6 7 0 5.366134 7.362063 0.983580 7 7 0 4.542836 5.971544 2.546793 8 7 0 5.013811 7.103156 3.124451 9 7 0 2.003365 7.550407 8.467353 10 7 0 -0.398165 9.349523 15.462667 11 6 0 4.774245 6.178357 1.264302 12 6 0 5.494353 7.917579 2.173696 13 6 0 4.923425 7.276144 4.564509 14 6 0 3.514147 7.001855 5.051380 15 6 0 2.371712 8.051804 4.903420 16 6 0 1.031288 7.533420 4.535615 17 6 0 0.075129 8.368943 4.096839 18 6 0 0.270999 9.801438 4.218039 19 6 0 1.548040 10.217622 4.191799 20 6 0 2.585376 9.405808 4.363691 21 6 0 3.010742 7.631250 6.282119 22 6 0 2.259172 6.940547 7.349643 23 6 0 1.041172 5.498362 8.870150 24 6 0 1.310683 6.748667 9.347093 25 6 0 0.937339 7.291336 10.666330 26 6 0 0.277135 6.509059 11.619864 27 6 0 -0.068284 7.034148 12.852245 28 6 0 0.245189 8.362612 13.154676 29 6 0 0.905707 9.153223 12.211024 30 6 0 1.246314 8.618221 10.980437 31 6 0 -0.110102 8.910801 14.431555 32 1 0 4.506479 5.449716 0.512719 33 1 0 5.914275 8.888602 2.390215 34 1 0 0.828088 6.476138 4.636436 35 1 0 -0.577694 10.418684 4.505847 36 1 0 3.611010 8.437526 6.690140 37 1 0 0.515839 4.689126 9.354367 38 1 0 0.029505 5.476070 11.404090 39 1 0 -0.579424 6.420530 13.584946 40 1 0 1.148519 10.183106 12.446073 41 1 0 1.757923 9.223880 10.243182 42 1 0 5.251166 8.282777 4.805038 43 1 0 5.585245 6.554351 5.050425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.215047 0.000000 3 F 5.969372 5.275653 0.000000 4 O 2.844948 4.943272 4.201456 0.000000 5 H 3.741965 5.168964 4.306167 0.981248 0.000000 6 N 7.591691 7.093319 4.046052 4.790364 4.065829 7 N 5.582229 6.124460 4.041076 2.738044 1.906455 8 N 5.634304 6.238216 2.971908 2.934961 2.478864 9 N 2.563230 5.674455 5.378680 4.200222 5.166401 10 N 9.355794 11.817711 12.322860 11.745170 12.724415 11 C 6.831464 6.646937 4.505717 3.997879 3.126057 12 C 6.899945 6.820338 2.997114 4.225819 3.718743 13 C 4.678365 6.149430 2.761153 2.414676 2.473897 14 C 3.359937 4.915108 2.965823 1.380087 1.915270 15 C 3.708258 3.696778 2.424236 2.483769 2.965962 16 C 3.602775 2.336969 3.595209 2.817160 3.212485 17 C 4.707691 1.342887 3.980542 4.140277 4.433165 18 C 5.627057 2.405144 3.561309 5.054033 5.377167 19 C 5.813359 3.569829 2.342978 4.847666 5.135861 20 C 5.123347 4.060277 1.354525 3.793130 4.076991 21 C 2.870458 4.866446 3.273127 2.402138 3.218847 22 C 1.744167 5.039927 4.700224 2.907012 3.875243 23 C 1.715798 6.059397 7.091067 4.512178 5.438804 24 C 2.544601 6.213298 6.697957 4.943013 5.918569 25 C 3.990931 7.241603 7.751913 6.396569 7.374844 26 C 4.709839 8.111655 9.086554 7.369116 8.333667 27 C 6.083575 9.200269 10.129899 8.699118 9.670326 28 C 6.771180 9.510447 10.021844 9.166545 10.145993 29 C 6.299646 8.786935 8.834479 8.412476 9.382623 30 C 4.983732 7.640740 7.622225 7.029134 7.998674 31 C 8.201403 10.771237 11.278937 10.592857 11.572241 32 H 7.344948 6.960630 5.481967 4.580897 3.628646 33 H 7.406446 7.251624 2.707062 4.916159 4.562778 34 H 3.021607 2.588357 4.468422 2.446876 2.848379 35 H 6.246610 2.678827 4.492492 6.023574 6.398152 36 H 3.736623 5.608491 3.085329 3.329211 4.064909 37 H 2.446064 6.666620 8.124672 5.281637 6.152400 38 H 4.436125 8.109928 9.422142 7.230828 8.162866 39 H 6.781580 9.956239 11.143783 9.495069 10.453643 40 H 7.123285 9.269075 8.975974 9.024991 9.977422 41 H 4.914102 7.225092 6.697560 6.572719 7.515071 42 H 5.278904 6.487144 2.224133 3.351453 3.508617 43 H 4.677915 6.981031 3.802687 2.607834 2.694406 6 7 8 9 10 6 N 0.000000 7 N 2.248332 0.000000 8 N 2.185061 1.355010 0.000000 9 N 8.206738 6.632854 6.148936 0.000000 10 N 15.710541 14.235309 13.658961 7.611740 0.000000 11 C 1.352885 1.319509 2.091124 7.838637 15.440326 12 C 1.319626 2.198099 1.340948 7.206381 14.607155 13 C 3.609214 2.432696 1.453224 4.882024 12.303985 14 C 4.484038 2.897015 2.443830 3.775214 11.367173 15 C 4.980708 3.820334 3.323455 3.617830 10.993361 16 C 5.606889 4.327336 4.246999 4.050159 11.168797 17 C 6.221007 5.301940 5.190216 4.846596 11.417862 18 C 6.509430 5.975763 5.565153 5.111253 11.273583 19 C 5.746714 5.450139 4.780240 5.059814 11.470561 20 C 4.830596 4.350510 3.568644 4.541067 11.493126 21 C 5.804726 4.365157 3.776510 2.407611 9.942614 22 C 7.096312 5.405688 5.046457 1.298707 8.870499 23 C 9.185676 7.243645 7.167305 2.301945 7.769454 24 C 9.315111 7.569334 7.249834 1.377149 6.861841 25 C 10.647764 8.981556 8.575137 2.457444 5.387443 26 C 11.821846 10.040206 9.744797 3.742005 4.826117 27 C 13.057781 11.339925 10.975537 4.877041 3.504866 28 C 13.242384 11.692483 11.177271 5.071672 2.591278 29 C 12.213074 10.805053 10.180624 4.217695 3.508817 30 C 10.885219 9.433891 8.843414 2.833539 4.830062 31 C 14.602595 13.097199 12.544826 6.472180 1.157000 32 H 2.148904 2.100258 3.132474 8.599691 16.210027 33 H 2.146952 3.227165 2.130202 7.349666 14.524061 34 H 5.892545 4.291919 4.494388 4.148645 11.267977 35 H 7.555025 7.059375 6.645744 5.530137 11.010324 36 H 6.066458 4.910875 4.057405 2.555384 9.688263 37 H 10.036933 8.012762 8.054262 3.344616 7.737315 38 H 11.858482 9.953259 9.800160 4.101636 5.626596 39 H 13.965335 12.177026 11.881591 5.842704 3.483919 40 H 12.535363 11.280709 10.550792 4.846863 3.490978 41 H 10.110676 8.807260 8.110154 2.452411 5.648675 42 H 3.932490 3.308051 2.066934 4.949457 12.109415 43 H 4.152064 2.773889 2.082570 5.049494 12.330003 11 12 13 14 15 11 C 0.000000 12 C 2.090561 0.000000 13 C 3.481201 2.540352 0.000000 14 C 4.075286 3.611209 1.516028 0.000000 15 C 4.746067 4.149735 2.688447 1.558667 0.000000 16 C 5.152418 5.064108 3.900738 2.590978 1.483488 17 C 5.907929 5.768033 4.991883 3.821901 2.454678 18 C 6.490801 5.917067 5.304924 4.364646 2.818503 19 C 5.940900 4.993628 4.492708 3.865955 2.423965 20 C 4.981345 3.933580 3.168954 2.667305 1.473189 21 C 5.513558 4.809308 2.595118 1.471147 1.576717 22 C 6.628567 6.181539 3.868829 2.619301 2.689157 23 C 8.499832 8.397971 6.063904 4.791565 4.901565 24 C 8.812095 8.386124 6.016913 4.834512 4.750808 25 C 10.215611 9.658333 7.288438 6.184772 5.987225 26 C 11.294734 10.882710 8.482597 7.339351 7.202633 27 C 12.588204 12.072895 9.677928 8.584192 8.376934 28 C 12.909853 12.179232 9.841609 8.843141 8.526542 29 C 11.985247 11.105425 8.839382 7.917882 7.534147 30 C 10.620852 9.802827 7.515746 6.550528 6.206245 31 C 14.307328 13.514863 11.196744 10.235572 9.883452 32 H 1.080506 3.134499 4.463932 4.898296 5.532301 33 H 3.148457 1.079862 2.882596 4.049966 4.423368 34 H 5.199242 5.469631 4.173363 2.768297 2.221886 35 H 7.558521 6.968803 6.335717 5.358684 3.802523 36 H 5.991384 4.920935 2.754914 2.180841 2.208396 37 H 9.262881 9.315071 7.004442 5.731864 5.879013 38 H 11.216999 11.001169 8.600615 7.404572 7.374215 39 H 13.435725 13.013399 10.601024 9.482459 9.313386 40 H 12.418370 11.381592 9.209745 8.390354 7.932860 41 H 9.949557 8.987988 6.786855 5.914095 5.501232 42 H 4.146426 2.667672 1.085624 2.172252 2.890378 43 H 3.890221 3.184686 1.093209 2.118893 3.548348 16 17 18 19 20 16 C 0.000000 17 C 1.343452 0.000000 18 C 2.413048 1.450896 0.000000 19 C 2.755028 2.365608 1.343403 0.000000 20 C 2.439381 2.729036 2.352462 1.328403 0.000000 21 C 2.641607 3.733291 4.059105 3.632940 2.647707 22 C 3.126972 4.170263 4.684493 4.606181 3.885850 23 C 4.788502 5.653138 6.383711 6.664480 6.161239 24 C 4.883055 5.631789 6.058675 6.218283 5.789606 25 C 6.136213 6.712887 6.951624 7.131315 6.849108 26 C 7.197545 7.752153 8.101038 8.399094 8.146851 27 C 8.403849 8.857730 9.073176 9.367515 9.204468 28 C 8.694465 9.059435 9.051760 9.245088 9.156754 29 C 7.845473 8.194203 8.044306 8.115018 8.029055 30 C 6.539019 6.986969 6.934066 6.981026 6.796669 31 C 10.056320 10.350569 10.259356 10.455134 10.434199 32 H 5.709857 6.403489 7.113802 6.709762 5.845621 33 H 5.502983 6.105591 6.001731 4.906730 3.904315 34 H 1.081343 2.107326 3.397503 3.835979 3.427158 35 H 3.303704 2.189727 1.088167 2.158194 3.324325 36 H 3.480568 4.385473 4.373467 3.696795 2.720636 37 H 5.619259 6.432486 7.251038 7.634253 7.171953 38 H 7.239628 7.859180 8.390856 8.763869 8.458282 39 H 9.258689 9.708189 9.994634 10.352547 10.196048 40 H 8.343257 8.611218 8.283493 8.264010 8.245827 41 H 5.996830 6.429638 6.232725 6.136025 5.940218 42 H 4.294356 5.224972 5.239557 4.222893 2.926161 43 H 4.686378 5.879070 6.283125 5.518679 4.195429 21 22 23 24 25 21 C 0.000000 22 C 1.477003 0.000000 23 C 3.889257 2.423914 0.000000 24 C 3.614308 2.219517 1.365054 0.000000 25 C 4.861672 3.587577 2.540040 1.474538 0.000000 26 C 6.101102 4.727519 3.027571 2.508210 1.398947 27 C 7.280350 5.975319 4.409832 3.777452 2.419844 28 C 7.444139 6.306885 5.214852 4.270571 2.796170 29 C 6.472982 5.510066 4.953565 3.761383 2.419443 30 C 5.114833 4.125910 3.772124 2.483383 1.398124 31 C 8.819877 7.723265 6.625662 5.704841 4.230451 32 H 6.346834 7.349592 9.047506 9.484016 10.919073 33 H 5.015810 6.461472 8.788083 8.612232 9.788525 34 H 2.967580 3.102446 4.350377 4.743148 6.085730 35 H 4.878709 5.313419 6.773288 6.361812 7.072990 36 H 1.084843 2.122112 4.471599 3.899122 4.926698 37 H 4.931465 3.482388 1.079493 2.207609 2.944556 38 H 6.306121 4.853313 2.728520 2.737180 2.159547 39 H 8.227176 6.870739 5.070112 4.651836 3.402528 40 H 6.926340 6.141770 5.894538 4.628752 3.402119 41 H 4.449275 3.719869 4.034654 2.670146 2.141761 42 H 2.761477 4.150738 6.480906 6.205736 7.344848 43 H 3.050385 4.061812 6.029428 6.063909 7.326975 26 27 28 29 30 26 C 0.000000 27 C 1.383400 0.000000 28 C 2.406725 1.398051 0.000000 29 C 2.781399 2.418740 1.397078 0.000000 30 C 2.407642 2.782287 2.407260 1.384408 0.000000 31 C 3.718054 2.453120 1.434282 2.453852 3.719635 32 H 11.932235 13.255293 13.655132 12.787958 11.412328 33 H 11.073662 12.193608 12.177389 11.027423 9.780331 34 H 7.005205 8.283379 8.744081 8.034127 6.708933 35 H 8.162422 9.020917 8.927867 7.948058 6.963403 36 H 6.255868 7.312880 7.288661 6.189592 4.902151 37 H 2.915753 4.251527 5.292457 5.314194 4.314567 38 H 1.083948 2.129394 3.382778 3.865272 3.396059 39 H 2.145479 1.083809 2.153324 3.400131 3.866088 40 H 3.865302 3.400224 2.152283 1.083912 2.146280 41 H 3.385003 3.864864 3.392189 2.145617 1.082641 42 H 8.621421 9.726930 9.735637 8.630720 7.367965 43 H 8.446041 9.646813 9.872430 8.940156 7.632229 31 32 33 34 35 31 C 0.000000 32 H 15.067380 0.000000 33 H 13.464303 4.163271 0.000000 34 H 10.136673 5.620422 6.060923 0.000000 35 H 10.050474 8.153805 6.997336 4.187714 0.000000 36 H 8.602335 6.920218 4.898760 3.976104 5.122633 37 H 6.632661 9.730285 9.761051 5.054679 7.584972 38 H 4.580656 11.775651 11.292734 6.887599 8.507872 39 H 2.671790 14.060300 13.175034 9.058699 9.920448 40 H 2.673018 13.269734 11.203055 8.650706 8.129114 41 H 4.596739 10.792626 8.891386 6.312707 6.308698 42 H 11.036640 5.196614 2.576453 4.780794 6.215080 43 H 11.224769 4.793197 3.554393 4.775777 7.294619 36 37 38 39 40 36 H 0.000000 37 H 5.543347 0.000000 38 H 6.619571 2.248815 0.000000 39 H 8.316632 4.700550 2.453351 0.000000 40 H 6.499360 6.335831 4.949152 4.294159 0.000000 41 H 4.083673 4.785056 4.287332 4.948673 2.478754 42 H 2.503531 7.485589 8.870785 10.702828 8.878535 43 H 3.183178 6.906653 8.508701 10.528965 9.356710 41 42 43 41 H 0.000000 42 H 6.531602 0.000000 43 H 6.981368 1.777437 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183991 0.0636803 0.0615186 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2826016763 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000332 0.000982 -0.000854 Rot= 1.000000 -0.000029 0.000016 0.000023 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36185187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2829. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1220 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2829. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1152 255. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005362 A.U. after 9 cycles NFock= 9 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 -0.000006040 -0.000021789 -0.000014357 2 9 0.000121141 0.000054851 0.000028816 3 9 0.000125781 0.000019812 -0.000021986 4 8 0.000000438 -0.000038451 0.000038071 5 1 0.000017643 -0.000037995 -0.000054105 6 7 0.000034449 0.000077299 0.000068790 7 7 -0.000060655 -0.000110547 0.000015603 8 7 -0.000022276 0.000052756 0.000056472 9 7 0.000010500 0.000003700 -0.000056753 10 7 -0.000024521 0.000210032 0.000250861 11 6 0.000037898 0.000075552 0.000089766 12 6 0.000021297 -0.000032485 -0.000237524 13 6 0.000060423 -0.000060026 -0.000045983 14 6 -0.000045200 0.000100062 0.000050643 15 6 -0.000013072 -0.000005116 0.000024862 16 6 0.000093199 0.000011484 0.000028778 17 6 -0.000207785 -0.000057802 -0.000085363 18 6 0.000024648 0.000009576 0.000024143 19 6 0.000054089 -0.000045147 -0.000067915 20 6 -0.000179770 0.000028552 0.000080795 21 6 0.000008240 -0.000017281 -0.000060767 22 6 -0.000013109 0.000062618 0.000055174 23 6 0.000008172 -0.000039078 -0.000011106 24 6 -0.000025271 -0.000017362 0.000020951 25 6 -0.000008613 -0.000036940 -0.000014689 26 6 -0.000016587 0.000000207 0.000031977 27 6 -0.000005008 -0.000026172 -0.000004827 28 6 0.000067353 0.000124799 -0.000040638 29 6 0.000009303 -0.000050189 -0.000056411 30 6 0.000017680 0.000090783 0.000035489 31 6 -0.000037424 -0.000316539 -0.000213665 32 1 -0.000000949 0.000009657 0.000020295 33 1 -0.000015878 -0.000009788 0.000002505 34 1 -0.000009185 0.000009915 0.000022362 35 1 -0.000007935 -0.000011350 0.000020354 36 1 0.000004577 -0.000014911 -0.000001374 37 1 0.000003039 0.000023730 0.000013968 38 1 -0.000001975 0.000012670 0.000005298 39 1 -0.000001077 -0.000001434 -0.000001860 40 1 0.000003236 0.000005449 -0.000001669 41 1 -0.000006631 -0.000010831 0.000007771 42 1 0.000024664 -0.000017494 -0.000001004 43 1 -0.000038810 -0.000004779 -0.000001750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316539 RMS 0.000068743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309305 RMS 0.000037055 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= -1.47D-06 DEPred=-2.40D-06 R= 6.16D-01 TightC=F SS= 1.41D+00 RLast= 8.54D-03 DXNew= 3.9167D-01 2.5633D-02 Trust test= 6.16D-01 RLast= 8.54D-03 DXMaxT set to 2.33D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00374 0.01038 0.01078 0.01104 0.01164 Eigenvalues --- 0.01448 0.01591 0.01633 0.01645 0.01694 Eigenvalues --- 0.01802 0.01827 0.01890 0.01979 0.02115 Eigenvalues --- 0.02123 0.02125 0.02173 0.02178 0.02208 Eigenvalues --- 0.02209 0.02229 0.02235 0.02239 0.02243 Eigenvalues --- 0.02256 0.02394 0.02414 0.02462 0.02518 Eigenvalues --- 0.02551 0.02558 0.02596 0.02744 0.02790 Eigenvalues --- 0.02984 0.04525 0.05111 0.05640 0.06536 Eigenvalues --- 0.06669 0.09154 0.09231 0.11191 0.12810 Eigenvalues --- 0.13075 0.15743 0.15961 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16008 0.16050 Eigenvalues --- 0.16541 0.17312 0.17810 0.20309 0.20844 Eigenvalues --- 0.22014 0.22802 0.22941 0.23214 0.23513 Eigenvalues --- 0.23777 0.23976 0.24138 0.24446 0.24576 Eigenvalues --- 0.24906 0.24991 0.25000 0.25040 0.25924 Eigenvalues --- 0.26954 0.29668 0.30368 0.30436 0.30897 Eigenvalues --- 0.32234 0.33244 0.33724 0.34386 0.34906 Eigenvalues --- 0.34982 0.35233 0.35319 0.35365 0.35417 Eigenvalues --- 0.35461 0.35474 0.35624 0.35647 0.35798 Eigenvalues --- 0.35917 0.35994 0.36012 0.36255 0.40352 Eigenvalues --- 0.42123 0.42731 0.44163 0.46000 0.46083 Eigenvalues --- 0.47052 0.47889 0.48071 0.48741 0.49101 Eigenvalues --- 0.49976 0.51388 0.51799 0.52028 0.53941 Eigenvalues --- 0.54684 0.55690 0.57178 0.58798 0.60118 Eigenvalues --- 0.62831 0.64894 1.29709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-2.55081507D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63800 0.19664 0.52073 -0.07840 -0.05567 RFO-DIIS coefs: -0.22129 Iteration 1 RMS(Cart)= 0.00079162 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29600 0.00003 -0.00001 0.00002 0.00002 3.29601 R2 3.24239 0.00000 -0.00001 0.00001 0.00000 3.24239 R3 2.53769 -0.00013 0.00025 -0.00032 -0.00008 2.53761 R4 2.55968 0.00013 -0.00021 0.00032 0.00010 2.55979 R5 1.85429 0.00006 -0.00003 0.00011 0.00008 1.85437 R6 2.60799 0.00007 -0.00009 0.00009 0.00000 2.60799 R7 2.55658 0.00001 -0.00004 0.00003 -0.00001 2.55657 R8 2.49373 -0.00016 -0.00002 -0.00008 -0.00010 2.49363 R9 2.56060 0.00001 -0.00040 0.00041 0.00001 2.56060 R10 2.49351 -0.00002 0.00008 -0.00009 -0.00001 2.49350 R11 2.53403 0.00011 -0.00003 0.00011 0.00008 2.53410 R12 2.74620 -0.00002 0.00001 0.00000 0.00002 2.74622 R13 2.45420 -0.00004 0.00008 -0.00011 -0.00003 2.45417 R14 2.60243 0.00003 -0.00025 0.00029 0.00003 2.60247 R15 2.18641 0.00031 -0.00022 0.00031 0.00009 2.18651 R16 2.04186 -0.00002 -0.00003 0.00000 -0.00003 2.04184 R17 2.04064 -0.00001 0.00001 -0.00003 -0.00002 2.04063 R18 2.86488 0.00004 -0.00006 0.00017 0.00010 2.86498 R19 2.05153 -0.00001 0.00002 -0.00003 -0.00001 2.05152 R20 2.06587 -0.00002 0.00008 -0.00011 -0.00003 2.06584 R21 2.94545 0.00001 0.00050 -0.00034 0.00016 2.94561 R22 2.78006 -0.00001 -0.00001 -0.00008 -0.00009 2.77997 R23 2.80339 -0.00003 -0.00007 -0.00004 -0.00011 2.80327 R24 2.78392 -0.00001 -0.00023 0.00013 -0.00010 2.78382 R25 2.97956 -0.00004 0.00022 -0.00018 0.00004 2.97961 R26 2.53876 0.00005 -0.00006 0.00011 0.00005 2.53881 R27 2.04344 -0.00001 -0.00001 0.00000 -0.00001 2.04343 R28 2.74180 0.00000 -0.00018 0.00007 -0.00011 2.74169 R29 2.53866 0.00002 0.00025 -0.00014 0.00011 2.53877 R30 2.05634 0.00001 -0.00001 0.00003 0.00002 2.05635 R31 2.51032 -0.00005 0.00030 -0.00025 0.00006 2.51037 R32 2.79113 0.00001 -0.00000 -0.00000 -0.00001 2.79112 R33 2.05006 -0.00001 0.00004 -0.00006 -0.00001 2.05004 R34 2.57958 0.00000 0.00006 -0.00005 0.00001 2.57959 R35 2.03995 -0.00001 -0.00001 -0.00000 -0.00001 2.03993 R36 2.78647 -0.00000 0.00006 -0.00006 -0.00000 2.78647 R37 2.64363 0.00001 -0.00000 0.00001 0.00001 2.64364 R38 2.64207 0.00005 -0.00017 0.00022 0.00005 2.64212 R39 2.61425 -0.00004 0.00016 -0.00020 -0.00004 2.61420 R40 2.04837 -0.00001 0.00001 -0.00002 -0.00001 2.04835 R41 2.64193 0.00001 -0.00007 0.00008 0.00001 2.64195 R42 2.04810 0.00000 -0.00001 0.00001 0.00000 2.04810 R43 2.64010 0.00001 -0.00001 0.00002 0.00000 2.64010 R44 2.71040 0.00001 -0.00005 0.00006 0.00002 2.71041 R45 2.61615 -0.00005 0.00018 -0.00023 -0.00005 2.61610 R46 2.04830 0.00001 -0.00003 0.00004 0.00001 2.04830 R47 2.04590 -0.00001 0.00005 -0.00007 -0.00002 2.04588 A1 1.55230 -0.00000 -0.00033 0.00035 0.00002 1.55231 A2 1.87094 0.00004 0.00041 -0.00041 -0.00000 1.87094 A3 1.79640 -0.00003 -0.00080 0.00072 -0.00008 1.79632 A4 1.79518 -0.00009 -0.00057 0.00045 -0.00012 1.79506 A5 1.90658 0.00001 0.00020 -0.00018 0.00002 1.90660 A6 2.09468 -0.00007 0.00013 -0.00020 -0.00007 2.09460 A7 2.28179 0.00006 -0.00033 0.00039 0.00006 2.28185 A8 1.95570 -0.00000 -0.00009 0.00008 -0.00001 1.95569 A9 1.99933 0.00010 0.00081 -0.00067 0.00014 1.99947 A10 2.15809 -0.00004 -0.00045 0.00041 -0.00004 2.15805 A11 2.12576 -0.00006 -0.00036 0.00027 -0.00010 2.12567 A12 1.92724 0.00002 0.00036 -0.00032 0.00003 1.92727 A13 2.21074 -0.00000 -0.00034 0.00032 -0.00001 2.21072 A14 2.14519 -0.00002 -0.00002 0.00000 -0.00002 2.14517 A15 1.93320 -0.00002 0.00029 -0.00024 0.00005 1.93325 A16 1.88720 -0.00001 -0.00036 0.00033 -0.00003 1.88717 A17 1.90097 0.00002 0.00004 0.00001 0.00006 1.90103 A18 1.95761 0.00003 -0.00036 0.00044 0.00009 1.95770 A19 1.87608 -0.00003 0.00036 -0.00051 -0.00016 1.87592 A20 1.90813 -0.00000 0.00004 -0.00005 -0.00001 1.90811 A21 1.97032 -0.00005 0.00027 -0.00033 -0.00006 1.97025 A22 2.01145 0.00001 0.00036 -0.00028 0.00008 2.01153 A23 2.00313 0.00000 -0.00007 -0.00002 -0.00009 2.00304 A24 2.12820 0.00004 -0.00038 0.00037 -0.00001 2.12819 A25 2.10523 0.00004 -0.00033 0.00044 0.00011 2.10534 A26 2.03803 -0.00001 0.00004 -0.00019 -0.00015 2.03789 A27 2.15028 0.00001 -0.00007 0.00012 0.00006 2.15034 A28 1.94054 0.00000 0.00011 0.00001 0.00012 1.94066 A29 2.08265 -0.00002 0.00005 -0.00012 -0.00007 2.08258 A30 2.10218 0.00001 -0.00012 0.00013 0.00001 2.10218 A31 2.10219 0.00002 -0.00018 0.00022 0.00003 2.10222 A32 2.08098 -0.00001 0.00013 -0.00013 0.00000 2.08098 A33 2.09994 -0.00001 0.00006 -0.00009 -0.00003 2.09991 A34 2.11018 0.00003 -0.00028 0.00031 0.00002 2.11021 A35 2.07315 0.00001 -0.00005 0.00003 -0.00002 2.07313 A36 2.08366 -0.00005 0.00027 -0.00029 -0.00002 2.08364 A37 2.01814 0.00001 0.00037 -0.00015 0.00021 2.01835 A38 2.06786 -0.00002 -0.00011 -0.00003 -0.00014 2.06772 A39 2.17833 0.00001 -0.00031 0.00024 -0.00006 2.17826 A40 2.15372 0.00000 -0.00065 0.00041 -0.00024 2.15347 A41 2.05900 -0.00003 -0.00018 0.00006 -0.00013 2.05887 A42 2.12378 0.00002 -0.00026 0.00017 -0.00009 2.12369 A43 2.08959 0.00001 0.00043 -0.00019 0.00024 2.08983 A44 2.18794 -0.00001 0.00019 -0.00023 -0.00003 2.18790 A45 2.03005 0.00000 0.00004 -0.00007 -0.00003 2.03002 A46 2.15375 -0.00002 -0.00004 -0.00010 -0.00014 2.15361 A47 1.93360 0.00001 -0.00035 0.00035 0.00000 1.93360 A48 1.93615 0.00001 -0.00002 0.00012 0.00009 1.93624 A49 1.98937 0.00001 0.00027 -0.00027 0.00000 1.98938 A50 2.19610 -0.00003 0.00006 -0.00015 -0.00009 2.19601 A51 2.09747 0.00002 -0.00033 0.00042 0.00009 2.09756 A52 1.93479 -0.00000 0.00031 -0.00034 -0.00003 1.93476 A53 2.10120 0.00003 -0.00037 0.00043 0.00007 2.10126 A54 2.24719 -0.00002 0.00005 -0.00010 -0.00004 2.24715 A55 1.99253 0.00000 -0.00016 0.00018 0.00002 1.99256 A56 2.07673 0.00000 -0.00005 0.00005 0.00001 2.07674 A57 2.21392 -0.00000 0.00021 -0.00023 -0.00003 2.21389 A58 2.12176 -0.00000 0.00012 -0.00015 -0.00002 2.12174 A59 2.08785 0.00000 -0.00004 0.00005 0.00001 2.08786 A60 2.07357 0.00000 -0.00008 0.00010 0.00002 2.07359 A61 2.10922 0.00000 0.00006 -0.00006 -0.00000 2.10922 A62 2.10021 0.00000 -0.00004 0.00005 0.00001 2.10023 A63 2.07374 -0.00001 -0.00002 0.00002 -0.00001 2.07374 A64 2.09139 -0.00001 -0.00000 -0.00001 -0.00001 2.09138 A65 2.10030 0.00000 0.00007 -0.00008 -0.00001 2.10029 A66 2.09150 0.00001 -0.00007 0.00008 0.00002 2.09152 A67 2.09166 0.00001 -0.00005 0.00006 0.00001 2.09167 A68 2.09465 -0.00006 0.00001 -0.00007 -0.00006 2.09459 A69 2.09687 0.00005 0.00003 0.00001 0.00004 2.09692 A70 2.09212 0.00001 0.00000 0.00001 0.00001 2.09213 A71 2.09109 -0.00000 -0.00004 0.00004 0.00001 2.09109 A72 2.09998 -0.00001 0.00004 -0.00005 -0.00002 2.09996 A73 2.10841 -0.00002 0.00007 -0.00010 -0.00003 2.10838 A74 2.07415 0.00000 -0.00008 0.00009 0.00002 2.07416 A75 2.10063 0.00001 0.00000 0.00001 0.00001 2.10064 A76 3.13819 0.00024 0.00117 0.00202 0.00319 3.14138 A77 3.14174 0.00002 0.00013 0.00001 0.00014 3.14188 D1 0.01144 -0.00001 -0.00015 -0.00037 -0.00053 0.01092 D2 3.12958 -0.00001 -0.00008 -0.00038 -0.00047 3.12911 D3 -0.01052 0.00001 0.00026 0.00030 0.00056 -0.00996 D4 3.13535 0.00000 0.00001 0.00020 0.00022 3.13557 D5 -0.80423 0.00001 -0.00035 0.00010 -0.00026 -0.80448 D6 1.75283 0.00001 -0.00012 -0.00013 -0.00024 1.75258 D7 2.97458 -0.00000 -0.00005 -0.00020 -0.00025 2.97433 D8 -0.00866 0.00000 -0.00004 -0.00015 -0.00019 -0.00885 D9 3.13359 -0.00000 -0.00015 0.00006 -0.00008 3.13350 D10 0.00888 0.00000 0.00021 0.00003 0.00023 0.00912 D11 -3.12595 0.00000 -0.00015 0.00021 0.00006 -3.12589 D12 0.00106 0.00000 0.00026 -0.00018 0.00008 0.00115 D13 3.12666 0.00001 -0.00005 0.00030 0.00025 3.12691 D14 0.00481 -0.00000 -0.00013 0.00020 0.00007 0.00488 D15 -3.13742 0.00000 -0.00003 -0.00001 -0.00004 -3.13745 D16 -0.00661 -0.00000 -0.00031 0.00010 -0.00021 -0.00682 D17 3.12853 -0.00001 0.00003 -0.00007 -0.00004 3.12849 D18 -3.12992 -0.00001 0.00003 -0.00043 -0.00040 -3.13031 D19 0.00522 -0.00001 0.00038 -0.00061 -0.00023 0.00499 D20 -0.88196 0.00001 0.00095 -0.00078 0.00017 -0.88179 D21 -3.03351 -0.00001 0.00145 -0.00140 0.00004 -3.03347 D22 1.17782 -0.00002 0.00158 -0.00154 0.00004 1.17787 D23 2.23969 0.00002 0.00058 -0.00020 0.00038 2.24007 D24 0.08815 -0.00001 0.00107 -0.00082 0.00025 0.08840 D25 -1.98370 -0.00001 0.00121 -0.00096 0.00025 -1.98346 D26 -0.00901 0.00000 -0.00000 0.00033 0.00033 -0.00867 D27 -3.12860 0.00000 -0.00007 0.00035 0.00028 -3.12831 D28 0.00060 0.00000 0.00021 -0.00009 0.00012 0.00071 D29 -3.13924 -0.00000 0.00010 -0.00019 -0.00009 -3.13933 D30 1.13972 0.00001 0.00112 -0.00052 0.00060 1.14032 D31 -1.37313 0.00002 0.00057 -0.00001 0.00056 -1.37258 D32 -2.68053 0.00000 0.00092 -0.00042 0.00050 -2.68002 D33 -3.03311 0.00001 0.00063 0.00003 0.00066 -3.03245 D34 0.73722 0.00001 0.00007 0.00054 0.00062 0.73783 D35 -0.57018 0.00000 0.00043 0.00014 0.00056 -0.56961 D36 -0.93518 0.00001 0.00069 -0.00009 0.00060 -0.93458 D37 2.83515 0.00001 0.00014 0.00042 0.00055 2.83571 D38 1.52776 0.00000 0.00049 0.00001 0.00050 1.52826 D39 -0.04580 0.00001 -0.00024 0.00013 -0.00011 -0.04591 D40 -2.56742 0.00001 -0.00042 0.00023 -0.00019 -2.56761 D41 2.45350 -0.00001 0.00029 -0.00040 -0.00011 2.45339 D42 -0.06812 -0.00001 0.00010 -0.00030 -0.00020 -0.06832 D43 0.09749 -0.00002 -0.00047 0.00021 -0.00027 0.09723 D44 2.66491 -0.00002 -0.00007 -0.00011 -0.00018 2.66473 D45 -2.35361 0.00001 -0.00039 0.00021 -0.00018 -2.35379 D46 0.21380 0.00001 0.00001 -0.00011 -0.00009 0.21371 D47 -2.87922 0.00001 0.00019 0.00032 0.00051 -2.87870 D48 0.27566 0.00001 0.00009 0.00054 0.00063 0.27629 D49 -0.28611 0.00001 0.00030 0.00028 0.00058 -0.28553 D50 2.86877 0.00001 0.00020 0.00050 0.00070 2.86947 D51 2.28396 0.00001 0.00032 0.00035 0.00067 2.28463 D52 -0.84435 0.00002 0.00022 0.00057 0.00079 -0.84356 D53 0.08340 -0.00002 0.00016 -0.00099 -0.00083 0.08257 D54 3.07014 -0.00002 0.00005 -0.00071 -0.00066 3.06948 D55 -2.46823 -0.00001 -0.00000 -0.00083 -0.00083 -2.46906 D56 0.51851 -0.00001 -0.00011 -0.00055 -0.00066 0.51785 D57 1.25216 -0.00000 -0.00009 -0.00081 -0.00089 1.25127 D58 -2.04428 -0.00001 -0.00020 -0.00053 -0.00072 -2.04501 D59 -0.19803 -0.00000 -0.00035 0.00014 -0.00021 -0.19824 D60 -2.55558 -0.00000 0.00020 -0.00040 -0.00020 -2.55578 D61 2.31864 -0.00000 -0.00025 0.00017 -0.00008 2.31857 D62 -0.03891 -0.00000 0.00030 -0.00037 -0.00006 -0.03897 D63 3.13712 0.00000 0.00052 -0.00056 -0.00004 3.13708 D64 -0.19918 -0.00000 0.00015 -0.00029 -0.00015 -0.19933 D65 -0.01791 -0.00000 0.00062 -0.00078 -0.00016 -0.01806 D66 2.92898 -0.00000 0.00025 -0.00051 -0.00026 2.92872 D67 -2.83302 0.00000 -0.00100 0.00072 -0.00028 -2.83331 D68 0.50595 0.00000 -0.00068 0.00036 -0.00033 0.50562 D69 0.49913 0.00000 -0.00061 0.00042 -0.00019 0.49895 D70 -2.44508 0.00000 -0.00029 0.00006 -0.00023 -2.44531 D71 -0.27092 -0.00002 0.00080 -0.00073 0.00007 -0.27085 D72 2.65916 -0.00003 0.00049 -0.00038 0.00011 2.65927 D73 2.73210 0.00001 -0.00050 0.00104 0.00054 2.73264 D74 -0.24873 0.00002 -0.00040 0.00077 0.00036 -0.24836 D75 -0.12233 0.00000 0.00050 0.00008 0.00058 -0.12174 D76 2.99447 0.00000 0.00058 0.00006 0.00064 2.99512 D77 1.21103 0.00001 0.00078 -0.00020 0.00058 1.21160 D78 -1.95536 0.00001 0.00086 -0.00022 0.00063 -1.95473 D79 -2.71558 0.00001 0.00010 0.00043 0.00053 -2.71505 D80 0.40122 0.00001 0.00018 0.00041 0.00059 0.40181 D81 0.00804 -0.00001 -0.00032 -0.00019 -0.00051 0.00752 D82 -3.13547 -0.00000 -0.00020 -0.00009 -0.00029 -3.13576 D83 -3.13829 -0.00000 -0.00005 -0.00008 -0.00013 -3.13842 D84 0.00138 0.00000 0.00007 0.00003 0.00010 0.00148 D85 -3.09988 -0.00000 0.00006 -0.00021 -0.00014 -3.10002 D86 0.04185 -0.00000 0.00005 -0.00021 -0.00017 0.04168 D87 0.04371 -0.00001 -0.00006 -0.00032 -0.00038 0.04334 D88 -3.09774 -0.00001 -0.00007 -0.00033 -0.00040 -3.09814 D89 -3.13960 -0.00000 -0.00002 -0.00001 -0.00003 -3.13962 D90 0.00483 -0.00000 0.00001 -0.00006 -0.00005 0.00478 D91 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D92 -3.13690 -0.00000 0.00003 -0.00006 -0.00003 -3.13692 D93 3.14017 0.00000 -0.00001 0.00004 0.00003 3.14020 D94 -0.00095 0.00000 0.00005 -0.00002 0.00002 -0.00092 D95 -0.00129 0.00000 -0.00002 0.00003 0.00001 -0.00128 D96 3.14077 -0.00000 0.00003 -0.00003 0.00000 3.14078 D97 -0.00120 0.00000 0.00001 -0.00002 -0.00000 -0.00120 D98 -3.14131 -0.00000 0.00002 -0.00003 -0.00001 -3.14132 D99 3.13760 0.00000 -0.00002 0.00004 0.00002 3.13763 D100 -0.00251 0.00000 -0.00001 0.00003 0.00001 -0.00250 D101 -0.00006 -0.00000 -0.00001 0.00001 0.00000 -0.00006 D102 -3.14072 -0.00000 -0.00002 0.00002 0.00000 -3.14072 D103 3.14006 0.00000 -0.00001 0.00002 0.00001 3.14007 D104 -0.00060 -0.00000 -0.00003 0.00004 0.00001 -0.00059 D105 0.00062 0.00000 -0.00001 0.00002 0.00001 0.00063 D106 -3.14155 0.00000 -0.00001 0.00000 -0.00000 -3.14155 D107 3.14128 0.00000 0.00000 0.00000 0.00001 3.14129 D108 -0.00089 0.00000 0.00001 -0.00001 -0.00000 -0.00089 D109 0.00007 -0.00000 0.00003 -0.00004 -0.00001 0.00005 D110 3.14118 -0.00000 -0.00002 0.00002 -0.00000 3.14117 D111 -3.14094 -0.00000 0.00002 -0.00002 -0.00000 -3.14095 D112 0.00017 0.00000 -0.00003 0.00004 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000309 0.000002 NO RMS Force 0.000037 0.000001 NO Maximum Displacement 0.005526 0.000006 NO RMS Displacement 0.000792 0.000004 NO Predicted change in Energy=-8.605660D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674283 5.298552 7.287955 2 9 0 -1.139466 7.908945 3.756870 3 9 0 3.816569 9.713504 3.889700 4 8 0 3.131898 5.687182 4.876427 5 1 0 3.390166 5.428762 3.965690 6 7 0 5.365820 7.362708 0.983285 7 7 0 4.541686 5.972133 2.546140 8 7 0 5.013432 7.103273 3.124100 9 7 0 2.003325 7.550395 8.467394 10 7 0 -0.397824 9.352447 15.461524 11 6 0 4.773148 6.179337 1.263727 12 6 0 5.494307 7.917776 2.173522 13 6 0 4.923542 7.275642 4.564273 14 6 0 3.514290 7.001623 5.051537 15 6 0 2.371945 8.051819 4.903772 16 6 0 1.031503 7.533481 4.536209 17 6 0 0.075435 8.368918 4.096987 18 6 0 0.271420 9.801387 4.217642 19 6 0 1.548480 10.217709 4.191628 20 6 0 2.585671 9.405792 4.364137 21 6 0 3.011196 7.631049 6.282329 22 6 0 2.259543 6.940437 7.349849 23 6 0 1.042185 5.497892 8.870573 24 6 0 1.310924 6.748478 9.347223 25 6 0 0.937262 7.291177 10.666357 26 6 0 0.277181 6.508773 11.619880 27 6 0 -0.068521 7.033848 12.852162 28 6 0 0.244539 8.362434 13.154517 29 6 0 0.904930 9.153171 12.210879 30 6 0 1.245824 8.618205 10.980384 31 6 0 -0.111082 8.910560 14.431340 32 1 0 4.504886 5.451105 0.511943 33 1 0 5.914796 8.888480 2.390331 34 1 0 0.828106 6.476301 4.637648 35 1 0 -0.577395 10.418731 4.504915 36 1 0 3.611699 8.437177 6.690277 37 1 0 0.517303 4.688494 9.354996 38 1 0 0.029855 5.475708 11.404160 39 1 0 -0.579570 6.420132 13.584846 40 1 0 1.147417 10.183148 12.445874 41 1 0 1.757329 9.223956 10.243147 42 1 0 5.251827 8.282011 4.805139 43 1 0 5.585139 6.553347 5.049715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.215352 0.000000 3 F 5.969031 5.276017 0.000000 4 O 2.844493 4.943095 4.201627 0.000000 5 H 3.741477 5.168412 4.306577 0.981288 0.000000 6 N 7.591907 7.092947 4.046439 4.791070 4.066706 7 N 5.582161 6.123120 4.040892 2.738419 1.906928 8 N 5.634237 6.237601 2.971856 2.935326 2.479367 9 N 2.563229 5.674040 5.377934 4.200033 5.166236 10 N 9.356010 11.816626 12.320657 11.744674 12.723929 11 C 6.831549 6.645774 4.505676 3.998440 3.126757 12 C 6.900025 6.820118 2.997450 4.226373 3.719472 13 C 4.678142 6.149231 2.761088 2.414671 2.473967 14 C 3.359708 4.914961 2.965727 1.380087 1.915297 15 C 3.708307 3.696729 2.424145 2.483905 2.966008 16 C 3.602801 2.336975 3.595423 2.817130 3.212261 17 C 4.708050 1.342848 3.980824 4.140193 4.432742 18 C 5.627643 2.405046 3.561369 5.054010 5.376794 19 C 5.813877 3.569938 2.342992 4.847869 5.135842 20 C 5.123354 4.060292 1.354580 3.793266 4.077100 21 C 2.870394 4.866535 3.272601 2.402030 3.218773 22 C 1.744175 5.039917 4.699667 2.906796 3.875049 23 C 1.715799 6.059929 7.090676 4.511755 5.438352 24 C 2.544583 6.213142 6.697327 4.942702 5.918259 25 C 3.990909 7.241232 7.751204 6.396289 7.374569 26 C 4.709788 8.111368 9.085882 7.368756 8.333290 27 C 6.083504 9.199840 10.129176 8.698766 9.669964 28 C 6.771122 9.509831 10.021059 9.166274 10.145735 29 C 6.299617 8.786235 8.833665 8.412291 9.382471 30 C 4.983745 7.640145 7.621431 7.028973 7.998543 31 C 8.201347 10.770567 11.278180 10.592613 11.572013 32 H 7.345060 6.959112 5.481885 4.581435 3.629251 33 H 7.406501 7.251864 2.707642 4.916656 4.563460 34 H 3.021131 2.588354 4.468761 2.446872 2.848336 35 H 6.247528 2.678529 4.492522 6.023656 6.397820 36 H 3.736545 5.608697 3.084512 3.329074 4.064851 37 H 2.446106 6.667473 8.124367 5.281199 6.151907 38 H 4.436065 8.109809 9.421530 7.230400 8.162397 39 H 6.781492 9.955861 11.143078 9.494670 10.453219 40 H 7.123272 9.268259 8.975135 9.024876 9.977356 41 H 4.914149 7.224436 6.696747 6.572663 7.515060 42 H 5.278658 6.487424 2.224222 3.351465 3.508773 43 H 4.677502 6.980645 3.802639 2.607424 2.694013 6 7 8 9 10 6 N 0.000000 7 N 2.248424 0.000000 8 N 2.185079 1.355013 0.000000 9 N 8.206917 6.632906 6.149103 0.000000 10 N 15.709808 14.234902 13.658423 7.611226 0.000000 11 C 1.352877 1.319504 2.091024 7.838657 15.439722 12 C 1.319574 2.198149 1.340989 7.206577 14.606385 13 C 3.609247 2.432656 1.453234 4.882368 12.303664 14 C 4.484331 2.896965 2.443926 3.775215 11.366567 15 C 4.980801 3.819856 3.323316 3.617556 10.992242 16 C 5.607025 4.326611 4.246751 4.049560 11.167548 17 C 6.220592 5.300670 5.189623 4.846359 11.416830 18 C 6.508543 5.974302 5.564381 5.111443 11.272724 19 C 5.746006 5.449022 4.779668 5.060002 11.469408 20 C 4.830484 4.349842 3.568376 4.540743 11.491566 21 C 5.804836 4.365033 3.776494 2.407659 9.941944 22 C 7.096507 5.405684 5.046522 1.298693 8.870099 23 C 9.185896 7.243609 7.167288 2.301980 7.769932 24 C 9.315306 7.569364 7.249946 1.377167 6.861862 25 C 10.647964 8.981630 8.575320 2.457462 5.387478 26 C 11.822039 10.040256 9.744937 3.742020 4.827043 27 C 13.057965 11.339989 10.975713 4.877044 3.506153 28 C 13.242577 11.692591 11.177527 5.071672 2.591339 29 C 12.213278 10.805192 10.180935 4.217705 3.507645 30 C 10.885432 9.434028 8.843704 2.833575 4.829214 31 C 14.602825 13.097351 12.545143 6.472203 1.157050 32 H 2.148860 2.100186 3.132354 8.599653 16.209472 33 H 2.146889 3.227195 2.130219 7.349882 14.523103 34 H 5.893296 4.291768 4.494539 4.147502 11.266384 35 H 7.554003 7.057905 6.645018 5.530706 11.009836 36 H 6.066398 4.910722 4.057312 2.555659 9.687557 37 H 10.037185 8.012734 8.054217 3.344633 7.738190 38 H 11.858665 9.953270 9.800225 4.101647 5.627985 39 H 13.965510 12.177069 11.881733 5.842701 3.486175 40 H 12.535579 11.280889 10.551170 4.846882 3.488836 41 H 10.110910 8.807436 8.110508 2.452472 5.647358 42 H 3.932516 3.308008 2.066917 4.949762 12.108796 43 H 4.151989 2.773894 2.082609 5.050151 12.330311 11 12 13 14 15 11 C 0.000000 12 C 2.090448 0.000000 13 C 3.481108 2.540432 0.000000 14 C 4.075339 3.611478 1.516082 0.000000 15 C 4.745724 4.149865 2.688561 1.558750 0.000000 16 C 5.151966 5.064246 3.900671 2.590881 1.483428 17 C 5.906787 5.767791 4.991768 3.821830 2.454671 18 C 6.489254 5.916499 5.304883 4.364661 2.818504 19 C 5.939659 4.993195 4.492846 3.866144 2.424113 20 C 4.980724 3.933592 3.169106 2.667374 1.473135 21 C 5.513466 4.809401 2.595207 1.471098 1.576740 22 C 6.628603 6.181687 3.868939 2.619231 2.689070 23 C 8.499916 8.398079 6.063791 4.791404 4.901665 24 C 8.812141 8.386294 6.017103 4.834441 4.750654 25 C 10.215658 9.658547 7.288766 6.184749 5.987009 26 C 11.294784 10.882893 8.482827 7.339271 7.202439 27 C 12.588240 12.073099 9.678237 8.584132 8.376697 28 C 12.909884 12.179492 9.842077 8.843153 8.526261 29 C 11.985280 11.105724 8.839963 7.917960 7.533852 30 C 10.620900 9.803113 7.516287 6.550611 6.205978 31 C 14.307387 13.515180 11.197295 10.235628 9.883189 32 H 1.080493 3.134369 4.463808 4.898295 5.531845 33 H 3.148342 1.079853 2.882681 4.050269 4.423707 34 H 5.199509 5.470211 4.173360 2.768186 2.221828 35 H 7.556856 6.968194 6.335838 5.358854 3.802626 36 H 5.991182 4.920880 2.754994 2.180774 2.208414 37 H 9.263016 9.315170 7.004235 5.731689 5.879204 38 H 11.217055 11.001300 8.600698 7.404426 7.374061 39 H 13.435757 13.013579 10.601268 9.482362 9.313157 40 H 12.418408 11.381940 9.210448 8.390495 7.932549 41 H 9.949616 8.988323 6.787521 5.914262 5.500962 42 H 4.146320 2.667746 1.085618 2.172358 2.890750 43 H 3.890105 3.184714 1.093195 2.118813 3.548427 16 17 18 19 20 16 C 0.000000 17 C 1.343480 0.000000 18 C 2.413009 1.450840 0.000000 19 C 2.755192 2.365765 1.343459 0.000000 20 C 2.439384 2.729058 2.352385 1.328433 0.000000 21 C 2.641522 3.733479 4.059516 3.633370 2.647687 22 C 3.126716 4.170371 4.684911 4.606570 3.885719 23 C 4.788575 5.653718 6.384663 6.665248 6.161331 24 C 4.882638 5.631805 6.059160 6.218693 5.789425 25 C 6.135659 6.712741 6.952009 7.131640 6.848856 26 C 7.197043 7.752081 8.101510 8.399484 8.146634 27 C 8.403259 8.857552 9.073575 9.367844 9.204207 28 C 8.693774 9.059110 9.052018 9.245305 9.156433 29 C 7.844742 8.193800 8.044461 8.115157 8.028703 30 C 6.538345 6.986638 6.934267 6.981204 6.796338 31 C 10.055619 10.350219 10.259606 10.455357 10.433902 32 H 5.709237 6.402047 7.111919 6.708274 5.844855 33 H 5.503395 6.105796 6.001679 4.906754 3.904689 34 H 1.081337 2.107327 3.397426 3.836145 3.427209 35 H 3.303665 2.189595 1.088176 2.158217 3.324282 36 H 3.480530 4.385770 4.374067 3.697352 2.720639 37 H 5.619525 6.433306 7.252209 7.635176 7.172149 38 H 7.239232 7.859232 8.391418 8.764326 8.458113 39 H 9.258128 9.708052 9.995078 10.352909 10.195803 40 H 8.342480 8.610719 8.283533 8.264056 8.245443 41 H 5.996138 6.429241 6.232822 6.136126 5.939863 42 H 4.294619 5.225329 5.240048 4.223517 2.926731 43 H 4.686144 5.878845 6.283130 5.518920 4.195625 21 22 23 24 25 21 C 0.000000 22 C 1.477000 0.000000 23 C 3.889264 2.423943 0.000000 24 C 3.614337 2.219510 1.365058 0.000000 25 C 4.861730 3.587571 2.540024 1.474537 0.000000 26 C 6.101131 4.727500 3.027507 2.508197 1.398953 27 C 7.280386 5.975287 4.409748 3.777420 2.419827 28 C 7.444211 6.306860 5.214788 4.270540 2.796139 29 C 6.473092 5.510061 4.953539 3.761370 2.419425 30 C 5.114953 4.125932 3.772151 2.483411 1.398151 31 C 8.819986 7.723261 6.625591 5.704818 4.230428 32 H 6.346701 7.349601 9.047606 9.484025 10.919062 33 H 5.015942 6.461623 8.788172 8.612409 9.788760 34 H 2.967205 3.101688 4.349801 4.742076 6.084511 35 H 4.879381 5.314170 6.774708 6.362739 7.073836 36 H 1.084835 2.122167 4.471632 3.899311 4.926981 37 H 4.931472 3.482421 1.079486 2.207584 2.944484 38 H 6.306112 4.853285 2.728437 2.737165 2.159553 39 H 8.227192 6.870696 5.070008 4.651799 3.402510 40 H 6.926483 6.141780 5.894529 4.628750 3.402108 41 H 4.449452 3.719927 4.034718 2.670196 2.141787 42 H 2.761570 4.150800 6.480753 6.205882 7.345141 43 H 3.050567 4.062025 6.029210 6.064286 7.327607 26 27 28 29 30 26 C 0.000000 27 C 1.383377 0.000000 28 C 2.406706 1.398057 0.000000 29 C 2.781401 2.418756 1.397081 0.000000 30 C 2.407681 2.782309 2.407248 1.384382 0.000000 31 C 3.718015 2.453092 1.434290 2.453893 3.719646 32 H 11.932242 13.255268 13.655074 12.787888 11.412286 33 H 11.073856 12.193836 12.177694 11.027782 9.780663 34 H 7.004008 8.282092 8.742717 8.032768 6.707648 35 H 8.163382 9.021803 8.928580 7.948636 6.964031 36 H 6.256096 7.313151 7.289016 6.190015 4.902566 37 H 2.915608 4.251358 5.292314 5.314100 4.314540 38 H 1.083941 2.129363 3.382754 3.865267 3.396094 39 H 2.145454 1.083810 2.153340 3.400151 3.866110 40 H 3.865308 3.400244 2.152292 1.083916 2.146250 41 H 3.385034 3.864875 3.392172 2.145591 1.082631 42 H 8.621611 9.727209 9.736093 8.631304 7.368497 43 H 8.446507 9.647432 9.873329 8.941237 7.633226 31 32 33 34 35 31 C 0.000000 32 H 15.067335 0.000000 33 H 13.464679 4.163140 0.000000 34 H 10.135290 5.620603 6.061638 0.000000 35 H 10.051167 8.151731 6.997262 4.187577 0.000000 36 H 8.602747 6.919987 4.898721 3.975766 5.123561 37 H 6.632494 9.730466 9.761115 5.054327 7.586650 38 H 4.580599 11.775691 11.292859 6.886514 8.508926 39 H 2.671753 14.060281 13.175230 9.057431 9.921389 40 H 2.673084 13.269647 11.203482 8.649339 8.129533 41 H 4.596753 10.792581 8.891783 6.311473 6.309179 42 H 11.037192 5.196487 2.576554 4.780999 6.215749 43 H 11.225787 4.793042 3.554412 4.775468 7.294849 36 37 38 39 40 36 H 0.000000 37 H 5.543341 0.000000 38 H 6.619713 2.248640 0.000000 39 H 8.316868 4.700354 2.453310 0.000000 40 H 6.499846 6.335754 4.949151 4.294185 0.000000 41 H 4.084188 4.785070 4.287363 4.948685 2.478719 42 H 2.503566 7.485338 8.870818 10.703039 8.879264 43 H 3.183508 6.906235 8.508905 10.529475 9.357992 41 42 43 41 H 0.000000 42 H 6.532282 0.000000 43 H 6.982551 1.777413 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3184139 0.0636823 0.0615207 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2994104919 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000430 -0.000203 0.000299 Rot= 1.000000 0.000009 0.000003 -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= 36185187. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3053 1778. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2865 1861. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005421 A.U. after 8 cycles NFock= 8 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 0.000031212 -0.000049794 0.000012956 2 9 0.000096984 0.000039426 0.000022695 3 9 0.000101627 0.000009605 -0.000013242 4 8 0.000013624 -0.000041109 -0.000036051 5 1 0.000001027 -0.000018268 -0.000018302 6 7 -0.000012660 0.000065615 0.000060295 7 7 -0.000033653 -0.000068457 -0.000000333 8 7 -0.000034543 0.000065915 0.000078712 9 7 0.000018022 -0.000004293 -0.000035143 10 7 -0.000048627 0.000055033 0.000172502 11 6 0.000029218 0.000001671 0.000048252 12 6 0.000050010 -0.000029757 -0.000156996 13 6 0.000033478 -0.000044237 -0.000047806 14 6 -0.000009943 0.000104993 0.000039480 15 6 -0.000025617 -0.000025707 0.000044399 16 6 0.000070053 0.000018871 0.000020637 17 6 -0.000160971 -0.000055913 -0.000078079 18 6 0.000030756 0.000023137 0.000032168 19 6 0.000044554 -0.000060681 -0.000061099 20 6 -0.000140461 0.000045709 0.000045661 21 6 -0.000002070 -0.000000644 -0.000055102 22 6 -0.000036948 0.000053640 0.000041508 23 6 -0.000024621 -0.000003682 -0.000035866 24 6 0.000001265 -0.000018884 0.000030637 25 6 -0.000002002 -0.000028478 -0.000011645 26 6 -0.000010415 -0.000003599 0.000011385 27 6 0.000003560 -0.000007513 -0.000010994 28 6 -0.000003894 -0.000013080 0.000009848 29 6 0.000005066 -0.000014561 -0.000024198 30 6 0.000008002 0.000049538 0.000026417 31 6 0.000051120 -0.000038670 -0.000179010 32 1 -0.000002802 0.000003526 0.000008509 33 1 -0.000011973 -0.000002372 0.000008250 34 1 -0.000009191 0.000005421 0.000015199 35 1 -0.000004079 -0.000007983 0.000018957 36 1 0.000001400 -0.000006177 0.000002280 37 1 -0.000002631 0.000019574 0.000008741 38 1 -0.000001883 0.000008671 0.000001053 39 1 -0.000000833 -0.000000478 -0.000001541 40 1 0.000000883 0.000002231 0.000001503 41 1 -0.000003320 -0.000007243 0.000003558 42 1 0.000016707 -0.000010885 0.000005196 43 1 -0.000025432 -0.000010109 -0.000005391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179010 RMS 0.000046436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186647 RMS 0.000023631 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= -5.99D-07 DEPred=-8.61D-07 R= 6.96D-01 Trust test= 6.96D-01 RLast= 5.09D-03 DXMaxT set to 2.33D-01 ITU= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00387 0.01006 0.01057 0.01104 0.01174 Eigenvalues --- 0.01448 0.01593 0.01633 0.01646 0.01763 Eigenvalues --- 0.01802 0.01860 0.01886 0.01996 0.02115 Eigenvalues --- 0.02119 0.02123 0.02173 0.02178 0.02208 Eigenvalues --- 0.02209 0.02229 0.02235 0.02240 0.02249 Eigenvalues --- 0.02332 0.02394 0.02414 0.02493 0.02534 Eigenvalues --- 0.02551 0.02575 0.02641 0.02713 0.02945 Eigenvalues --- 0.04519 0.04679 0.05329 0.05670 0.06531 Eigenvalues --- 0.08063 0.09161 0.09227 0.11193 0.12774 Eigenvalues --- 0.13298 0.15719 0.15930 0.15983 0.15988 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16023 Eigenvalues --- 0.16538 0.17564 0.17765 0.20302 0.20925 Eigenvalues --- 0.22022 0.22831 0.22927 0.23220 0.23287 Eigenvalues --- 0.23875 0.24004 0.24265 0.24428 0.24583 Eigenvalues --- 0.24934 0.24989 0.25000 0.25859 0.26017 Eigenvalues --- 0.27376 0.29455 0.30221 0.30480 0.30794 Eigenvalues --- 0.32373 0.33238 0.33749 0.34374 0.34975 Eigenvalues --- 0.34980 0.35233 0.35327 0.35363 0.35416 Eigenvalues --- 0.35457 0.35474 0.35637 0.35699 0.35800 Eigenvalues --- 0.35907 0.35990 0.36005 0.36244 0.40350 Eigenvalues --- 0.42104 0.42728 0.44301 0.45999 0.46067 Eigenvalues --- 0.47025 0.47779 0.48008 0.48395 0.49266 Eigenvalues --- 0.50000 0.51286 0.51954 0.52513 0.53226 Eigenvalues --- 0.54669 0.55942 0.56539 0.58871 0.60475 Eigenvalues --- 0.62324 0.64872 1.26408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-8.07386579D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45770 -0.16204 -0.23664 -0.10750 0.08811 RFO-DIIS coefs: 0.01636 -0.05599 Iteration 1 RMS(Cart)= 0.00138084 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00004 -0.00002 0.00011 0.00009 3.29610 R2 3.24239 0.00000 -0.00003 0.00004 0.00001 3.24240 R3 2.53761 -0.00011 0.00005 -0.00025 -0.00020 2.53742 R4 2.55979 0.00010 0.00002 0.00021 0.00023 2.56002 R5 1.85437 0.00002 -0.00002 0.00014 0.00012 1.85449 R6 2.60799 0.00006 -0.00008 0.00015 0.00007 2.60805 R7 2.55657 0.00002 -0.00002 0.00002 0.00000 2.55657 R8 2.49363 -0.00009 -0.00000 -0.00020 -0.00020 2.49343 R9 2.56060 0.00002 -0.00007 0.00011 0.00004 2.56065 R10 2.49350 -0.00002 0.00001 -0.00004 -0.00003 2.49347 R11 2.53410 0.00006 -0.00000 0.00016 0.00016 2.53426 R12 2.74622 -0.00005 0.00017 -0.00025 -0.00008 2.74613 R13 2.45417 -0.00003 0.00001 -0.00007 -0.00006 2.45412 R14 2.60247 0.00001 0.00004 0.00000 0.00004 2.60251 R15 2.18651 0.00019 0.00030 -0.00017 0.00013 2.18663 R16 2.04184 -0.00001 -0.00004 0.00001 -0.00003 2.04180 R17 2.04063 -0.00000 -0.00003 0.00001 -0.00002 2.04060 R18 2.86498 0.00000 0.00016 -0.00007 0.00010 2.86508 R19 2.05152 -0.00000 -0.00001 -0.00001 -0.00002 2.05150 R20 2.06584 -0.00001 -0.00005 0.00002 -0.00004 2.06580 R21 2.94561 -0.00001 0.00028 -0.00014 0.00014 2.94575 R22 2.77997 0.00001 -0.00018 0.00009 -0.00009 2.77988 R23 2.80327 -0.00003 -0.00022 0.00005 -0.00017 2.80310 R24 2.78382 -0.00000 -0.00031 0.00021 -0.00010 2.78372 R25 2.97961 -0.00003 0.00015 -0.00012 0.00003 2.97964 R26 2.53881 0.00003 0.00004 0.00005 0.00009 2.53890 R27 2.04343 -0.00000 -0.00003 0.00002 -0.00001 2.04342 R28 2.74169 0.00001 -0.00020 0.00008 -0.00012 2.74157 R29 2.53877 0.00000 0.00025 -0.00013 0.00012 2.53889 R30 2.05635 0.00000 0.00000 0.00003 0.00003 2.05638 R31 2.51037 -0.00006 0.00022 -0.00021 0.00001 2.51038 R32 2.79112 0.00002 -0.00004 0.00008 0.00004 2.79117 R33 2.05004 -0.00000 -0.00004 0.00003 -0.00001 2.05003 R34 2.57959 0.00000 0.00001 -0.00000 0.00001 2.57959 R35 2.03993 -0.00001 -0.00003 0.00001 -0.00002 2.03991 R36 2.78647 0.00000 0.00001 -0.00001 -0.00000 2.78647 R37 2.64364 0.00000 0.00003 -0.00001 0.00001 2.64365 R38 2.64212 0.00003 0.00004 0.00004 0.00009 2.64221 R39 2.61420 -0.00001 -0.00004 -0.00001 -0.00005 2.61415 R40 2.04835 -0.00001 -0.00004 0.00002 -0.00002 2.04833 R41 2.64195 0.00000 0.00002 -0.00000 0.00002 2.64196 R42 2.04810 -0.00000 -0.00002 0.00003 0.00000 2.04811 R43 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R44 2.71041 -0.00000 0.00000 0.00001 0.00001 2.71043 R45 2.61610 -0.00003 -0.00004 -0.00003 -0.00007 2.61603 R46 2.04830 0.00000 -0.00002 0.00003 0.00002 2.04832 R47 2.04588 -0.00001 -0.00003 0.00000 -0.00003 2.04585 A1 1.55231 -0.00001 0.00004 -0.00007 -0.00002 1.55229 A2 1.87094 0.00002 -0.00010 0.00020 0.00010 1.87104 A3 1.79632 0.00000 -0.00017 0.00008 -0.00010 1.79623 A4 1.79506 -0.00004 -0.00008 -0.00012 -0.00020 1.79486 A5 1.90660 0.00000 -0.00001 0.00005 0.00004 1.90664 A6 2.09460 -0.00007 0.00016 -0.00042 -0.00026 2.09435 A7 2.28185 0.00007 -0.00015 0.00038 0.00022 2.28207 A8 1.95569 0.00000 -0.00004 0.00004 -0.00001 1.95568 A9 1.99947 0.00004 0.00016 0.00007 0.00023 1.99970 A10 2.15805 -0.00001 -0.00004 -0.00003 -0.00007 2.15797 A11 2.12567 -0.00002 -0.00011 -0.00004 -0.00015 2.12551 A12 1.92727 0.00000 0.00010 -0.00007 0.00003 1.92731 A13 2.21072 0.00001 -0.00004 0.00006 0.00002 2.21074 A14 2.14517 -0.00001 -0.00005 -0.00000 -0.00006 2.14511 A15 1.93325 -0.00006 0.00042 -0.00060 -0.00018 1.93306 A16 1.88717 0.00002 -0.00030 0.00038 0.00008 1.88725 A17 1.90103 0.00002 0.00023 -0.00018 0.00005 1.90108 A18 1.95770 0.00003 -0.00019 0.00043 0.00024 1.95795 A19 1.87592 -0.00000 -0.00007 -0.00016 -0.00024 1.87568 A20 1.90811 -0.00001 -0.00007 0.00012 0.00004 1.90816 A21 1.97025 -0.00005 0.00027 -0.00055 -0.00028 1.96997 A22 2.01153 0.00001 0.00018 -0.00017 0.00001 2.01154 A23 2.00304 0.00002 -0.00026 0.00039 0.00013 2.00317 A24 2.12819 0.00003 -0.00037 0.00042 0.00005 2.12825 A25 2.10534 0.00003 -0.00000 0.00027 0.00027 2.10561 A26 2.03789 0.00000 -0.00009 -0.00015 -0.00024 2.03765 A27 2.15034 -0.00001 -0.00011 0.00004 -0.00007 2.15027 A28 1.94066 0.00001 0.00019 -0.00002 0.00017 1.94083 A29 2.08258 -0.00000 -0.00009 0.00004 -0.00004 2.08254 A30 2.10218 -0.00000 0.00005 0.00005 0.00010 2.10229 A31 2.10222 0.00001 -0.00007 0.00016 0.00009 2.10231 A32 2.08098 -0.00000 0.00004 -0.00005 -0.00000 2.08098 A33 2.09991 -0.00001 0.00002 -0.00011 -0.00009 2.09982 A34 2.11021 0.00002 -0.00005 0.00012 0.00007 2.11028 A35 2.07313 0.00002 -0.00005 0.00006 0.00002 2.07315 A36 2.08364 -0.00004 0.00010 -0.00024 -0.00014 2.08350 A37 2.01835 0.00001 0.00039 -0.00011 0.00028 2.01863 A38 2.06772 -0.00001 -0.00019 -0.00002 -0.00021 2.06751 A39 2.17826 0.00000 -0.00014 0.00008 -0.00007 2.17820 A40 2.15347 0.00001 -0.00060 0.00031 -0.00029 2.15318 A41 2.05887 -0.00003 -0.00029 0.00007 -0.00023 2.05864 A42 2.12369 0.00003 -0.00014 0.00006 -0.00008 2.12361 A43 2.08983 -0.00000 0.00048 -0.00016 0.00031 2.09014 A44 2.18790 0.00001 -0.00008 0.00012 0.00004 2.18795 A45 2.03002 -0.00001 -0.00006 0.00004 -0.00002 2.03000 A46 2.15361 -0.00000 -0.00021 0.00006 -0.00015 2.15346 A47 1.93360 0.00000 -0.00007 0.00004 -0.00003 1.93358 A48 1.93624 -0.00001 0.00021 -0.00015 0.00005 1.93629 A49 1.98938 0.00000 0.00000 0.00001 0.00002 1.98939 A50 2.19601 0.00000 -0.00015 0.00008 -0.00008 2.19593 A51 2.09756 -0.00001 0.00015 -0.00009 0.00006 2.09762 A52 1.93476 0.00001 -0.00005 0.00005 0.00001 1.93477 A53 2.10126 0.00002 0.00000 0.00013 0.00013 2.10139 A54 2.24715 -0.00002 0.00005 -0.00018 -0.00014 2.24701 A55 1.99256 -0.00000 0.00005 -0.00005 0.00000 1.99256 A56 2.07674 -0.00000 0.00002 -0.00003 -0.00001 2.07673 A57 2.21389 0.00001 -0.00007 0.00008 0.00000 2.21389 A58 2.12174 0.00000 -0.00006 0.00006 -0.00000 2.12174 A59 2.08786 -0.00000 0.00002 -0.00002 -0.00000 2.08786 A60 2.07359 -0.00000 0.00004 -0.00004 0.00000 2.07359 A61 2.10922 -0.00000 -0.00003 0.00002 -0.00000 2.10922 A62 2.10023 0.00000 0.00004 -0.00004 0.00001 2.10023 A63 2.07374 -0.00000 -0.00002 0.00001 -0.00000 2.07373 A64 2.09138 0.00000 -0.00003 0.00004 0.00000 2.09139 A65 2.10029 -0.00000 -0.00003 0.00002 -0.00001 2.10028 A66 2.09152 0.00000 0.00007 -0.00006 0.00001 2.09152 A67 2.09167 0.00000 0.00008 -0.00008 -0.00000 2.09167 A68 2.09459 0.00000 -0.00004 0.00003 -0.00001 2.09459 A69 2.09692 -0.00001 -0.00004 0.00005 0.00001 2.09693 A70 2.09213 0.00000 -0.00005 0.00008 0.00003 2.09215 A71 2.09109 -0.00000 0.00007 -0.00008 -0.00001 2.09108 A72 2.09996 -0.00000 -0.00002 0.00001 -0.00001 2.09995 A73 2.10838 -0.00000 -0.00001 -0.00002 -0.00003 2.10835 A74 2.07416 -0.00000 0.00006 -0.00006 -0.00000 2.07416 A75 2.10064 0.00000 -0.00005 0.00008 0.00003 2.10067 A76 3.14138 -0.00004 0.00011 -0.00056 -0.00046 3.14093 A77 3.14188 0.00001 -0.00009 0.00050 0.00041 3.14229 D1 0.01092 0.00002 -0.00011 0.00040 0.00029 0.01121 D2 3.12911 0.00002 -0.00035 0.00039 0.00005 3.12915 D3 -0.00996 -0.00002 0.00017 -0.00043 -0.00026 -0.01022 D4 3.13557 -0.00001 0.00007 -0.00017 -0.00010 3.13546 D5 -0.80448 0.00001 -0.00054 0.00043 -0.00012 -0.80460 D6 1.75258 -0.00000 -0.00056 0.00014 -0.00042 1.75216 D7 2.97433 -0.00000 -0.00055 0.00017 -0.00038 2.97395 D8 -0.00885 0.00002 -0.00018 0.00043 0.00025 -0.00860 D9 3.13350 0.00000 -0.00013 0.00008 -0.00005 3.13346 D10 0.00912 -0.00002 0.00032 -0.00055 -0.00023 0.00889 D11 -3.12589 0.00000 -0.00022 0.00034 0.00012 -3.12577 D12 0.00115 -0.00000 0.00024 -0.00023 0.00001 0.00116 D13 3.12691 0.00000 0.00044 -0.00010 0.00035 3.12725 D14 0.00488 -0.00001 -0.00003 -0.00013 -0.00016 0.00472 D15 -3.13745 0.00001 -0.00008 0.00021 0.00012 -3.13733 D16 -0.00682 0.00001 -0.00037 0.00052 0.00015 -0.00667 D17 3.12849 -0.00001 0.00015 -0.00034 -0.00019 3.12830 D18 -3.13031 0.00001 -0.00061 0.00038 -0.00023 -3.13055 D19 0.00499 -0.00001 -0.00009 -0.00048 -0.00057 0.00442 D20 -0.88179 0.00000 0.00010 -0.00017 -0.00007 -0.88186 D21 -3.03347 -0.00001 0.00027 -0.00058 -0.00031 -3.03378 D22 1.17787 -0.00002 0.00040 -0.00083 -0.00044 1.17743 D23 2.24007 0.00001 0.00036 -0.00002 0.00034 2.24041 D24 0.08840 -0.00000 0.00053 -0.00043 0.00011 0.08850 D25 -1.98346 -0.00002 0.00066 -0.00068 -0.00002 -1.98348 D26 -0.00867 -0.00002 0.00001 -0.00025 -0.00023 -0.00891 D27 -3.12831 -0.00001 0.00024 -0.00025 -0.00000 -3.12832 D28 0.00071 -0.00000 0.00012 -0.00010 0.00003 0.00074 D29 -3.13933 0.00000 0.00002 0.00006 0.00009 -3.13924 D30 1.14032 -0.00001 0.00135 -0.00064 0.00071 1.14104 D31 -1.37258 0.00001 0.00114 -0.00007 0.00107 -1.37150 D32 -2.68002 -0.00000 0.00127 -0.00035 0.00092 -2.67910 D33 -3.03245 -0.00001 0.00113 -0.00028 0.00085 -3.03160 D34 0.73783 0.00001 0.00092 0.00029 0.00121 0.73905 D35 -0.56961 -0.00000 0.00105 0.00002 0.00106 -0.56855 D36 -0.93458 0.00000 0.00088 0.00002 0.00090 -0.93368 D37 2.83571 0.00002 0.00067 0.00059 0.00126 2.83696 D38 1.52826 0.00001 0.00079 0.00031 0.00111 1.52937 D39 -0.04591 0.00002 -0.00027 0.00036 0.00010 -0.04581 D40 -2.56761 0.00003 -0.00032 0.00061 0.00029 -2.56732 D41 2.45339 -0.00002 -0.00003 -0.00034 -0.00036 2.45303 D42 -0.06832 -0.00001 -0.00008 -0.00009 -0.00017 -0.06849 D43 0.09723 -0.00001 -0.00051 0.00039 -0.00012 0.09710 D44 2.66473 -0.00001 -0.00032 0.00036 0.00004 2.66476 D45 -2.35379 0.00001 -0.00062 0.00043 -0.00019 -2.35398 D46 0.21371 0.00001 -0.00043 0.00040 -0.00003 0.21368 D47 -2.87870 0.00002 0.00072 0.00040 0.00112 -2.87758 D48 0.27629 0.00002 0.00078 0.00050 0.00129 0.27758 D49 -0.28553 0.00000 0.00067 0.00021 0.00088 -0.28464 D50 2.86947 0.00001 0.00074 0.00032 0.00105 2.87052 D51 2.28463 0.00001 0.00095 0.00035 0.00130 2.28593 D52 -0.84356 0.00001 0.00101 0.00046 0.00147 -0.84209 D53 0.08257 -0.00001 -0.00107 -0.00039 -0.00146 0.08111 D54 3.06948 -0.00002 -0.00073 -0.00066 -0.00139 3.06809 D55 -2.46906 -0.00001 -0.00103 -0.00012 -0.00115 -2.47021 D56 0.51785 -0.00001 -0.00070 -0.00039 -0.00109 0.51677 D57 1.25127 -0.00001 -0.00126 -0.00026 -0.00152 1.24975 D58 -2.04501 -0.00001 -0.00093 -0.00052 -0.00145 -2.04646 D59 -0.19824 -0.00001 -0.00014 -0.00029 -0.00043 -0.19867 D60 -2.55578 0.00000 -0.00014 -0.00016 -0.00030 -2.55608 D61 2.31857 -0.00000 0.00020 -0.00017 0.00004 2.31860 D62 -0.03897 0.00001 0.00020 -0.00003 0.00017 -0.03881 D63 3.13708 0.00000 -0.00006 0.00004 -0.00002 3.13706 D64 -0.19933 -0.00000 -0.00003 -0.00031 -0.00034 -0.19967 D65 -0.01806 0.00000 -0.00012 -0.00007 -0.00019 -0.01825 D66 2.92872 -0.00000 -0.00010 -0.00041 -0.00051 2.92821 D67 -2.83331 0.00001 -0.00044 0.00016 -0.00028 -2.83359 D68 0.50562 0.00000 -0.00075 0.00047 -0.00029 0.50534 D69 0.49895 0.00001 -0.00047 0.00049 0.00003 0.49897 D70 -2.44531 0.00001 -0.00078 0.00079 0.00002 -2.44529 D71 -0.27085 -0.00003 0.00038 -0.00070 -0.00031 -0.27117 D72 2.65927 -0.00002 0.00072 -0.00104 -0.00032 2.65895 D73 2.73264 0.00001 0.00057 0.00035 0.00092 2.73356 D74 -0.24836 0.00002 0.00023 0.00063 0.00086 -0.24750 D75 -0.12174 0.00001 0.00107 0.00024 0.00131 -0.12043 D76 2.99512 0.00000 0.00082 0.00024 0.00105 2.99617 D77 1.21160 0.00001 0.00106 0.00028 0.00134 1.21294 D78 -1.95473 0.00001 0.00080 0.00028 0.00108 -1.95364 D79 -2.71505 0.00001 0.00096 0.00022 0.00118 -2.71387 D80 0.40181 0.00000 0.00071 0.00022 0.00092 0.40273 D81 0.00752 0.00002 -0.00020 0.00040 0.00019 0.00772 D82 -3.13576 0.00001 -0.00009 0.00022 0.00013 -3.13563 D83 -3.13842 0.00000 -0.00009 0.00011 0.00002 -3.13840 D84 0.00148 -0.00000 0.00002 -0.00007 -0.00004 0.00144 D85 -3.10002 -0.00001 -0.00026 -0.00036 -0.00062 -3.10065 D86 0.04168 -0.00001 -0.00028 -0.00036 -0.00063 0.04105 D87 0.04334 -0.00000 -0.00038 -0.00018 -0.00056 0.04278 D88 -3.09814 -0.00000 -0.00039 -0.00017 -0.00057 -3.09871 D89 -3.13962 -0.00000 -0.00002 -0.00002 -0.00004 -3.13967 D90 0.00478 -0.00000 -0.00005 -0.00003 -0.00009 0.00469 D91 0.00186 -0.00000 -0.00000 -0.00003 -0.00003 0.00183 D92 -3.13692 -0.00000 -0.00003 -0.00004 -0.00008 -3.13700 D93 3.14020 0.00000 0.00003 0.00001 0.00004 3.14024 D94 -0.00092 -0.00000 0.00002 0.00001 0.00002 -0.00090 D95 -0.00128 0.00000 0.00001 0.00002 0.00003 -0.00126 D96 3.14078 0.00000 -0.00000 0.00002 0.00001 3.14079 D97 -0.00120 0.00000 -0.00000 0.00002 0.00002 -0.00118 D98 -3.14132 -0.00000 -0.00001 -0.00000 -0.00001 -3.14133 D99 3.13763 0.00000 0.00003 0.00004 0.00006 3.13769 D100 -0.00250 0.00000 0.00002 0.00001 0.00003 -0.00246 D101 -0.00006 -0.00000 0.00000 -0.00001 -0.00000 -0.00006 D102 -3.14072 -0.00000 0.00001 -0.00002 -0.00002 -3.14074 D103 3.14007 0.00000 0.00001 0.00002 0.00003 3.14010 D104 -0.00059 0.00000 0.00002 0.00000 0.00002 -0.00058 D105 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D106 -3.14155 -0.00000 0.00000 -0.00001 -0.00001 -3.14156 D107 3.14129 0.00000 -0.00000 0.00001 0.00001 3.14130 D108 -0.00089 0.00000 -0.00000 0.00001 0.00001 -0.00089 D109 0.00005 0.00000 -0.00001 -0.00000 -0.00001 0.00005 D110 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14118 D111 -3.14095 -0.00000 -0.00001 0.00000 -0.00001 -3.14095 D112 0.00017 0.00000 0.00000 0.00000 0.00001 0.00018 Item Value Threshold Converged? Maximum Force 0.000187 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.007253 0.000006 NO RMS Displacement 0.001381 0.000004 NO Predicted change in Energy=-3.842416D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676623 5.297615 7.289073 2 9 0 -1.138562 7.908378 3.757355 3 9 0 3.817907 9.713297 3.891614 4 8 0 3.132355 5.686839 4.876489 5 1 0 3.390021 5.428626 3.965453 6 7 0 5.363532 7.364264 0.982537 7 7 0 4.539631 5.973166 2.545265 8 7 0 5.012575 7.103714 3.123459 9 7 0 2.003959 7.550161 8.467712 10 7 0 -0.400049 9.352888 15.460844 11 6 0 4.770426 6.181082 1.262864 12 6 0 5.493366 7.918449 2.172922 13 6 0 4.924057 7.274903 4.563813 14 6 0 3.514947 7.001227 5.051841 15 6 0 2.372643 8.051654 4.904581 16 6 0 1.032237 7.533266 4.537326 17 6 0 0.076270 8.368425 4.097210 18 6 0 0.272367 9.800885 4.217039 19 6 0 1.549428 10.217425 4.191191 20 6 0 2.586447 9.405541 4.364911 21 6 0 3.012348 7.630536 6.282839 22 6 0 2.260753 6.939971 7.350462 23 6 0 1.043729 5.497292 8.871336 24 6 0 1.311709 6.748181 9.347634 25 6 0 0.937350 7.291172 10.666449 26 6 0 0.276738 6.508982 11.619789 27 6 0 -0.069562 7.034306 12.851767 28 6 0 0.243386 8.362951 13.154018 29 6 0 0.904282 9.153480 12.210556 30 6 0 1.245792 8.618302 10.980369 31 6 0 -0.112888 8.911340 14.430556 32 1 0 4.501047 5.453501 0.510875 33 1 0 5.914496 8.888803 2.389996 34 1 0 0.828587 6.476242 4.639825 35 1 0 -0.576612 10.418322 4.503686 36 1 0 3.613108 8.436514 6.690688 37 1 0 0.519092 4.687897 9.355999 38 1 0 0.029435 5.475908 11.404137 39 1 0 -0.581029 6.420752 13.584298 40 1 0 1.146672 10.183504 12.445481 41 1 0 1.757686 9.223876 10.243279 42 1 0 5.253355 8.280769 4.805351 43 1 0 5.585346 6.551591 5.048112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.216741 0.000000 3 F 5.968758 5.276584 0.000000 4 O 2.844506 4.942513 4.201467 0.000000 5 H 3.741570 5.167256 4.306616 0.981352 0.000000 6 N 7.591886 7.090339 4.045941 4.791113 4.066845 7 N 5.581836 6.120138 4.040065 2.738067 1.906583 8 N 5.634084 6.235848 2.971064 2.935281 2.479426 9 N 2.563261 5.673730 5.376824 4.200253 5.166470 10 N 9.356049 11.815399 12.319421 11.745057 12.724327 11 C 6.831349 6.642453 4.504904 3.998230 3.126611 12 C 6.900094 6.818577 2.997089 4.226550 3.719737 13 C 4.677877 6.148740 2.760649 2.414520 2.473871 14 C 3.359603 4.914648 2.965339 1.380123 1.915442 15 C 3.708770 3.696649 2.424036 2.484009 2.966023 16 C 3.603537 2.336971 3.595753 2.816881 3.211805 17 C 4.709458 1.342744 3.981306 4.139787 4.431786 18 C 5.629278 2.404914 3.561520 5.053689 5.375845 19 C 5.815288 3.570042 2.343051 4.847834 5.135303 20 C 5.123822 4.060334 1.354702 3.793214 4.076904 21 C 2.870398 4.866757 3.271816 2.402120 3.218901 22 C 1.744222 5.040196 4.698904 2.906987 3.875267 23 C 1.715804 6.060407 7.090021 4.511884 5.438519 24 C 2.544598 6.212978 6.696349 4.942908 5.918486 25 C 3.990923 7.240575 7.750012 6.396528 7.374824 26 C 4.709797 8.110441 9.084724 7.369027 8.333580 27 C 6.083488 9.198646 10.127870 8.699023 9.670238 28 C 6.771118 9.508611 10.019619 9.166527 10.146000 29 C 6.299619 8.785220 8.832180 8.412517 9.382705 30 C 4.983798 7.639441 7.620055 7.029221 7.998800 31 C 8.201350 10.769176 11.276683 10.592884 11.572296 32 H 7.344769 6.954944 5.481053 4.581086 3.628926 33 H 7.406562 7.250968 2.707459 4.916861 4.563755 34 H 3.021066 2.588328 4.469271 2.446736 2.848372 35 H 6.249568 2.678174 4.492604 6.023483 6.396947 36 H 3.736405 5.609076 3.083331 3.329136 4.064980 37 H 2.446184 6.668142 8.123812 5.281386 6.152146 38 H 4.436076 8.108909 9.420509 7.230684 8.162708 39 H 6.781467 9.954531 11.141796 9.494935 10.453503 40 H 7.123294 9.267256 8.973586 9.025108 9.977593 41 H 4.914207 7.223987 6.695348 6.572882 7.515287 42 H 5.278361 6.487956 2.224312 3.351443 3.508869 43 H 4.676802 6.979819 3.802330 2.606610 2.693075 6 7 8 9 10 6 N 0.000000 7 N 2.248575 0.000000 8 N 2.185087 1.355036 0.000000 9 N 8.206652 6.632641 6.149156 0.000000 10 N 15.709706 14.234997 13.658930 7.611372 0.000000 11 C 1.352877 1.319488 2.090861 7.838211 15.439456 12 C 1.319468 2.198267 1.341072 7.206661 14.606808 13 C 3.609247 2.432455 1.453190 4.882946 12.304853 14 C 4.484228 2.896517 2.443779 3.775259 11.366831 15 C 4.979995 3.818681 3.322684 3.617087 10.991620 16 C 5.605819 4.324816 4.245777 4.048761 11.166276 17 C 6.218092 5.297866 5.187947 4.846321 11.416139 18 C 6.505312 5.971248 5.562393 5.111984 11.272798 19 C 5.743116 5.446478 4.777933 5.060585 11.469654 20 C 4.829023 4.348245 3.567311 4.540341 11.490938 21 C 5.804496 4.364508 3.776260 2.407691 9.942169 22 C 7.096318 5.405360 5.046473 1.298662 8.870194 23 C 9.185828 7.243408 7.167316 2.302005 7.769925 24 C 9.315132 7.569171 7.250046 1.377188 6.861921 25 C 10.647750 8.981492 8.575506 2.457474 5.387535 26 C 11.821934 10.040236 9.745229 3.742050 4.826961 27 C 13.057795 11.339958 10.976015 4.877042 3.506042 28 C 13.242289 11.692495 11.177789 5.071658 2.591415 29 C 12.212888 10.804999 10.181108 4.217678 3.507908 30 C 10.885084 9.433827 8.843849 2.833582 4.829396 31 C 14.602528 13.097287 12.545450 6.472199 1.157117 32 H 2.148805 2.100067 3.132164 8.598993 16.208872 33 H 2.146793 3.227275 2.130252 7.350027 14.523634 34 H 5.893223 4.290934 4.494312 4.145783 11.264062 35 H 7.550567 7.054840 6.643092 5.531654 11.010252 36 H 6.066027 4.910301 4.057091 2.555933 9.688179 37 H 10.037251 8.012661 8.054323 3.344614 7.737965 38 H 11.858678 9.953328 9.800565 4.101691 5.627815 39 H 13.965400 12.177099 11.882087 5.842703 3.485914 40 H 12.535115 11.280665 10.551323 4.846864 3.489224 41 H 10.110471 8.807142 8.110563 2.452470 5.647606 42 H 3.932687 3.307933 2.066929 4.950277 12.109911 43 H 4.151933 2.773507 2.082594 5.051449 12.332770 11 12 13 14 15 11 C 0.000000 12 C 2.090285 0.000000 13 C 3.480849 2.540595 0.000000 14 C 4.074950 3.611595 1.516134 0.000000 15 C 4.744524 4.149532 2.688713 1.558826 0.000000 16 C 5.150200 5.063639 3.900476 2.590683 1.483338 17 C 5.903650 5.766306 4.991447 3.821655 2.454694 18 C 6.485573 5.914457 5.304625 4.364550 2.818454 19 C 5.936497 4.991327 4.492817 3.866253 2.424288 20 C 4.978915 3.932739 3.169163 2.667341 1.473080 21 C 5.512886 4.809341 2.595411 1.471051 1.576756 22 C 6.628214 6.181757 3.869209 2.619238 2.688995 23 C 8.499688 8.398215 6.063959 4.791375 4.901624 24 C 8.811801 8.386434 6.017594 4.834472 4.750299 25 C 10.215292 9.658714 7.289462 6.184811 5.986445 26 C 11.294541 10.883157 8.483573 7.339362 7.201852 27 C 12.587937 12.073342 9.679065 8.584208 8.375985 28 C 12.909462 12.179669 9.842975 8.843227 8.525483 29 C 11.984748 11.105813 8.840833 7.918015 7.533085 30 C 10.620405 9.803203 7.517083 6.550682 6.205327 31 C 14.306963 13.515380 11.198274 10.235722 9.882364 32 H 1.080475 3.134177 4.463490 4.897777 5.530385 33 H 3.148186 1.079842 2.882902 4.050457 4.423650 34 H 5.198951 5.470442 4.173309 2.768013 2.221740 35 H 7.553009 6.966093 6.335776 5.358905 3.802623 36 H 5.990628 4.920769 2.755271 2.180711 2.208404 37 H 9.262952 9.315388 7.004381 5.731702 5.879254 38 H 11.216938 11.001631 8.601380 7.404529 7.373555 39 H 13.435522 13.013872 10.602108 9.482446 9.312438 40 H 12.417806 11.381990 9.211368 8.390562 7.931769 41 H 9.949022 8.988331 6.788279 5.914318 5.500361 42 H 4.146218 2.668063 1.085608 2.172567 2.891512 43 H 3.889663 3.184883 1.093174 2.118665 3.548556 16 17 18 19 20 16 C 0.000000 17 C 1.343528 0.000000 18 C 2.412899 1.450777 0.000000 19 C 2.755360 2.365973 1.343524 0.000000 20 C 2.439408 2.729151 2.352260 1.328437 0.000000 21 C 2.641424 3.733901 4.060227 3.634161 2.647732 22 C 3.126498 4.170863 4.685813 4.607459 3.885695 23 C 4.788420 5.654349 6.385796 6.666269 6.161351 24 C 4.881959 5.631914 6.059887 6.219410 5.789131 25 C 6.134636 6.712439 6.952391 7.132079 6.848318 26 C 7.195917 7.751575 8.101688 8.399783 8.146046 27 C 8.401955 8.856828 9.073554 9.367974 9.203469 28 C 8.692413 9.058352 9.051966 9.245382 9.155617 29 C 7.843464 8.193186 8.044548 8.115319 8.027911 30 C 6.537256 6.986279 6.934600 6.981570 6.795688 31 C 10.054173 10.349327 10.259417 10.455321 10.433017 32 H 5.707046 6.398221 7.107541 6.704607 5.842765 33 H 5.503178 6.104937 6.000300 4.905442 3.904256 34 H 1.081332 2.107313 3.397260 3.836318 3.427308 35 H 3.303495 2.189419 1.088192 2.158253 3.324143 36 H 3.480477 4.386341 4.375042 3.698365 2.720714 37 H 5.619524 6.434069 7.253442 7.636262 7.172243 38 H 7.238192 7.858755 8.391592 8.764642 8.457601 39 H 9.256782 9.707230 9.994954 10.352971 10.195046 40 H 8.341210 8.610105 8.283602 8.264180 8.244622 41 H 5.995193 6.429084 6.233351 6.136633 5.939280 42 H 4.295164 5.226027 5.240906 4.224560 2.927712 43 H 4.685658 5.878352 6.283020 5.519175 4.195854 21 22 23 24 25 21 C 0.000000 22 C 1.477022 0.000000 23 C 3.889281 2.423949 0.000000 24 C 3.614372 2.219496 1.365063 0.000000 25 C 4.861771 3.587549 2.540030 1.474536 0.000000 26 C 6.101186 4.727496 3.027505 2.508201 1.398959 27 C 7.280417 5.975251 4.409723 3.777397 2.419807 28 C 7.444238 6.306814 5.214779 4.270522 2.796122 29 C 6.473108 5.510005 4.953539 3.761354 2.419412 30 C 5.114996 4.125914 3.772208 2.483449 1.398198 31 C 8.820025 7.723224 6.625587 5.704807 4.230419 32 H 6.345965 7.349045 9.047225 9.483479 10.918455 33 H 5.015968 6.461734 8.788316 8.612586 9.788978 34 H 2.966598 3.100596 4.348599 4.740339 6.082444 35 H 4.880346 5.315422 6.776312 6.363924 7.074659 36 H 1.084829 2.122218 4.471685 3.899522 4.927288 37 H 4.931507 3.482441 1.079473 2.207506 2.944360 38 H 6.306178 4.853302 2.728430 2.737172 2.159554 39 H 8.227225 6.870664 5.069973 4.651773 3.402491 40 H 6.926511 6.141735 5.894548 4.628752 3.402111 41 H 4.449493 3.719904 4.034773 2.670232 2.141815 42 H 2.761863 4.151023 6.480812 6.206265 7.345725 43 H 3.051064 4.062582 6.029500 6.065353 7.329158 26 27 28 29 30 26 C 0.000000 27 C 1.383351 0.000000 28 C 2.406694 1.398066 0.000000 29 C 2.781400 2.418764 1.397082 0.000000 30 C 2.407728 2.782324 2.407233 1.384343 0.000000 31 C 3.718002 2.453101 1.434298 2.453908 3.719633 32 H 11.931756 13.254698 13.654363 12.787067 11.411527 33 H 11.074157 12.194128 12.177939 11.027951 9.780822 34 H 7.001821 8.279740 8.740344 8.030523 6.705593 35 H 8.163950 9.022146 8.928897 7.949134 6.964815 36 H 6.256420 7.313490 7.289381 6.190374 4.902918 37 H 2.915447 4.251182 5.292163 5.313972 4.314482 38 H 1.083930 2.129328 3.382732 3.865255 3.396136 39 H 2.145424 1.083812 2.153355 3.400164 3.866128 40 H 3.865316 3.400256 2.152293 1.083925 2.146215 41 H 3.385061 3.864875 3.392153 2.145562 1.082616 42 H 8.622210 9.727894 9.736878 8.632098 7.369216 43 H 8.448081 9.649250 9.875387 8.943310 7.635096 31 32 33 34 35 31 C 0.000000 32 H 15.066604 0.000000 33 H 13.464953 4.162959 0.000000 34 H 10.132841 5.619715 6.062067 0.000000 35 H 10.051308 8.147061 6.995827 4.187256 0.000000 36 H 8.603143 6.919312 4.898663 3.975206 5.124871 37 H 6.632345 9.730279 9.761311 5.053341 7.588365 38 H 4.580573 11.775354 11.293208 6.884419 8.509464 39 H 2.671766 14.059781 13.175565 9.055036 9.921598 40 H 2.673091 13.268745 11.203624 8.647152 8.130004 41 H 4.596740 10.791730 8.891872 6.309628 6.310196 42 H 11.038059 5.196338 2.576966 4.781453 6.216804 43 H 11.228024 4.792497 3.554783 4.774844 7.295049 36 37 38 39 40 36 H 0.000000 37 H 5.543370 0.000000 38 H 6.620008 2.248466 0.000000 39 H 8.317208 4.700167 2.453263 0.000000 40 H 6.500226 6.335650 4.949149 4.294200 0.000000 41 H 4.084536 4.785028 4.287389 4.948687 2.478694 42 H 2.503829 7.485344 8.871333 10.703719 8.880137 43 H 3.184448 6.906386 8.510246 10.531275 9.360219 41 42 43 41 H 0.000000 42 H 6.533009 0.000000 43 H 6.984400 1.777416 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185240 0.0636847 0.0615233 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3661201196 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.002307 -0.001030 0.000676 Rot= 1.000000 0.000019 0.000008 -0.000066 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= 36164352. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2660. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2512 1764. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2660. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2583 1365. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005462 A.U. after 8 cycles NFock= 8 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 0.000004294 -0.000029861 0.000003886 2 9 0.000033657 0.000006841 0.000003865 3 9 0.000042729 0.000003827 0.000009775 4 8 0.000008906 -0.000037631 -0.000037226 5 1 -0.000012857 0.000021548 0.000026115 6 7 -0.000009884 -0.000009268 0.000031585 7 7 0.000047713 0.000017983 -0.000059030 8 7 0.000002759 0.000066880 0.000078991 9 7 -0.000000830 -0.000001556 -0.000017119 10 7 -0.000013451 0.000010994 0.000013096 11 6 -0.000042207 -0.000078452 -0.000041086 12 6 0.000010208 -0.000001925 -0.000004511 13 6 -0.000001470 -0.000013497 -0.000028202 14 6 0.000021201 0.000068873 0.000002832 15 6 -0.000037598 -0.000032702 0.000066678 16 6 0.000026744 0.000024915 0.000006855 17 6 -0.000053693 -0.000030396 -0.000038428 18 6 0.000024851 0.000033344 0.000033114 19 6 0.000022486 -0.000066260 -0.000041218 20 6 -0.000060237 0.000057803 -0.000007901 21 6 -0.000012791 -0.000011860 -0.000044413 22 6 -0.000005986 0.000021811 0.000026249 23 6 0.000002641 0.000011213 -0.000018617 24 6 -0.000005883 -0.000009097 0.000017999 25 6 0.000003879 -0.000002210 -0.000006123 26 6 0.000002849 0.000002144 -0.000013239 27 6 -0.000005337 0.000007754 0.000015920 28 6 -0.000012469 0.000001827 0.000007566 29 6 -0.000000304 0.000006993 0.000001861 30 6 0.000002236 -0.000007979 0.000000211 31 6 0.000023060 -0.000018699 -0.000017801 32 1 -0.000000498 -0.000005781 -0.000008592 33 1 -0.000002970 0.000002942 0.000014478 34 1 -0.000005287 -0.000001102 0.000006052 35 1 0.000002947 -0.000000677 0.000010684 36 1 0.000004952 0.000001377 -0.000000467 37 1 -0.000002127 0.000004259 0.000003563 38 1 -0.000002436 0.000001793 -0.000000678 39 1 -0.000000329 0.000002245 -0.000000883 40 1 -0.000000917 -0.000002763 0.000001065 41 1 0.000000752 -0.000001813 -0.000003577 42 1 0.000005335 -0.000002893 0.000011163 43 1 -0.000004638 -0.000010947 -0.000004491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078991 RMS 0.000024974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065444 RMS 0.000013042 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= -4.02D-07 DEPred=-3.84D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 6.72D-03 DXMaxT set to 2.33D-01 ITU= 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00308 0.00885 0.01076 0.01108 0.01176 Eigenvalues --- 0.01449 0.01587 0.01622 0.01670 0.01777 Eigenvalues --- 0.01803 0.01862 0.01882 0.02035 0.02099 Eigenvalues --- 0.02116 0.02124 0.02173 0.02178 0.02208 Eigenvalues --- 0.02209 0.02229 0.02235 0.02240 0.02289 Eigenvalues --- 0.02333 0.02394 0.02415 0.02487 0.02530 Eigenvalues --- 0.02555 0.02578 0.02611 0.02670 0.02943 Eigenvalues --- 0.04518 0.04677 0.05317 0.05700 0.06586 Eigenvalues --- 0.08121 0.09190 0.09234 0.11260 0.12876 Eigenvalues --- 0.13399 0.15701 0.15844 0.15988 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16010 0.16059 Eigenvalues --- 0.16632 0.17638 0.17890 0.20292 0.20967 Eigenvalues --- 0.22006 0.22484 0.22966 0.23081 0.23319 Eigenvalues --- 0.23912 0.24093 0.24378 0.24499 0.24622 Eigenvalues --- 0.24989 0.24999 0.25043 0.25876 0.26144 Eigenvalues --- 0.27056 0.29997 0.30386 0.30547 0.32249 Eigenvalues --- 0.33148 0.33311 0.34336 0.34793 0.34977 Eigenvalues --- 0.35031 0.35244 0.35335 0.35385 0.35438 Eigenvalues --- 0.35468 0.35475 0.35622 0.35719 0.35798 Eigenvalues --- 0.35947 0.35998 0.36270 0.36933 0.40403 Eigenvalues --- 0.42145 0.42737 0.44749 0.46006 0.46162 Eigenvalues --- 0.46948 0.47405 0.47984 0.49028 0.49215 Eigenvalues --- 0.49979 0.51157 0.51929 0.52720 0.53064 Eigenvalues --- 0.54741 0.55666 0.56449 0.58792 0.61103 Eigenvalues --- 0.64774 0.69598 1.31793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.80871805D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76902 -0.20694 -0.34172 -0.22071 -0.14101 RFO-DIIS coefs: 0.11009 0.00124 0.03003 Iteration 1 RMS(Cart)= 0.00112661 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00002 0.00009 0.00003 0.00012 3.29622 R2 3.24240 -0.00000 -0.00000 0.00001 0.00001 3.24241 R3 2.53742 -0.00003 -0.00026 0.00008 -0.00019 2.53723 R4 2.56002 0.00004 0.00028 -0.00006 0.00022 2.56023 R5 1.85449 -0.00003 0.00012 -0.00007 0.00005 1.85453 R6 2.60805 0.00002 0.00011 -0.00003 0.00008 2.60813 R7 2.55657 0.00001 0.00001 0.00001 0.00001 2.55658 R8 2.49343 0.00003 -0.00023 0.00013 -0.00010 2.49333 R9 2.56065 0.00005 0.00010 0.00001 0.00011 2.56075 R10 2.49347 -0.00002 -0.00005 0.00001 -0.00004 2.49343 R11 2.53426 -0.00002 0.00019 -0.00010 0.00009 2.53435 R12 2.74613 -0.00001 0.00001 -0.00008 -0.00006 2.74607 R13 2.45412 -0.00001 -0.00007 0.00002 -0.00006 2.45406 R14 2.60251 0.00000 0.00013 -0.00011 0.00003 2.60253 R15 2.18663 0.00002 0.00036 -0.00029 0.00007 2.18670 R16 2.04180 0.00001 -0.00006 0.00006 0.00000 2.04180 R17 2.04060 0.00000 -0.00005 0.00005 -0.00000 2.04060 R18 2.86508 0.00000 0.00022 -0.00013 0.00009 2.86517 R19 2.05150 0.00000 -0.00001 0.00000 -0.00001 2.05149 R20 2.06580 0.00000 -0.00010 0.00008 -0.00001 2.06579 R21 2.94575 -0.00001 -0.00000 0.00011 0.00011 2.94587 R22 2.77988 0.00000 -0.00011 0.00005 -0.00006 2.77982 R23 2.80310 -0.00002 -0.00016 0.00002 -0.00014 2.80296 R24 2.78372 0.00002 -0.00010 0.00009 -0.00001 2.78371 R25 2.97964 -0.00002 -0.00010 0.00002 -0.00008 2.97956 R26 2.53890 0.00000 0.00011 -0.00004 0.00007 2.53897 R27 2.04342 0.00000 -0.00002 0.00002 0.00000 2.04342 R28 2.74157 0.00002 -0.00005 0.00000 -0.00005 2.74153 R29 2.53889 -0.00001 0.00007 -0.00002 0.00005 2.53894 R30 2.05638 0.00000 0.00002 0.00000 0.00002 2.05641 R31 2.51038 -0.00005 -0.00006 -0.00001 -0.00008 2.51030 R32 2.79117 0.00001 0.00002 0.00004 0.00006 2.79122 R33 2.05003 0.00000 -0.00005 0.00005 0.00000 2.05003 R34 2.57959 -0.00000 -0.00000 0.00000 0.00000 2.57960 R35 2.03991 -0.00000 -0.00004 0.00003 -0.00002 2.03989 R36 2.78647 -0.00000 -0.00001 0.00001 -0.00001 2.78646 R37 2.64365 -0.00000 0.00003 -0.00002 0.00000 2.64365 R38 2.64221 -0.00000 0.00016 -0.00011 0.00005 2.64226 R39 2.61415 0.00002 -0.00011 0.00011 -0.00000 2.61415 R40 2.04833 -0.00000 -0.00005 0.00003 -0.00001 2.04832 R41 2.64196 -0.00001 0.00004 -0.00005 -0.00000 2.64196 R42 2.04811 -0.00000 -0.00000 0.00001 0.00000 2.04811 R43 2.64010 0.00000 0.00001 -0.00000 0.00001 2.64011 R44 2.71043 -0.00001 0.00003 -0.00004 -0.00001 2.71042 R45 2.61603 0.00001 -0.00015 0.00012 -0.00003 2.61600 R46 2.04832 -0.00000 0.00002 -0.00001 0.00001 2.04833 R47 2.04585 0.00000 -0.00006 0.00005 -0.00001 2.04584 A1 1.55229 -0.00001 0.00007 -0.00014 -0.00006 1.55223 A2 1.87104 -0.00002 -0.00004 0.00002 -0.00003 1.87101 A3 1.79623 0.00004 -0.00006 0.00012 0.00006 1.79629 A4 1.79486 0.00006 -0.00017 0.00025 0.00007 1.79493 A5 1.90664 -0.00004 0.00000 -0.00012 -0.00012 1.90653 A6 2.09435 0.00001 -0.00028 0.00016 -0.00012 2.09422 A7 2.28207 0.00003 0.00029 -0.00004 0.00025 2.28232 A8 1.95568 0.00000 -0.00002 0.00001 -0.00000 1.95568 A9 1.99970 -0.00007 0.00019 -0.00025 -0.00006 1.99964 A10 2.15797 0.00003 -0.00003 0.00007 0.00004 2.15801 A11 2.12551 0.00004 -0.00017 0.00019 0.00002 2.12553 A12 1.92731 -0.00001 0.00003 0.00000 0.00004 1.92734 A13 2.21074 0.00002 0.00006 0.00001 0.00008 2.21082 A14 2.14511 -0.00001 -0.00009 -0.00002 -0.00011 2.14500 A15 1.93306 0.00000 0.00005 -0.00008 -0.00003 1.93303 A16 1.88725 0.00001 0.00006 0.00006 0.00012 1.88737 A17 1.90108 -0.00001 0.00006 -0.00012 -0.00006 1.90102 A18 1.95795 -0.00001 0.00028 -0.00016 0.00011 1.95806 A19 1.87568 0.00000 -0.00043 0.00026 -0.00017 1.87551 A20 1.90816 0.00000 -0.00003 0.00005 0.00002 1.90818 A21 1.96997 -0.00002 -0.00023 -0.00004 -0.00027 1.96970 A22 2.01154 -0.00000 0.00008 -0.00008 0.00000 2.01155 A23 2.00317 0.00000 -0.00014 0.00021 0.00007 2.00324 A24 2.12825 0.00002 0.00003 0.00008 0.00012 2.12836 A25 2.10561 0.00002 0.00041 -0.00013 0.00028 2.10589 A26 2.03765 0.00001 -0.00022 0.00001 -0.00021 2.03744 A27 2.15027 -0.00002 -0.00007 -0.00012 -0.00019 2.15008 A28 1.94083 0.00000 0.00017 -0.00003 0.00013 1.94096 A29 2.08254 0.00000 -0.00003 0.00010 0.00007 2.08261 A30 2.10229 -0.00000 0.00005 0.00008 0.00013 2.10241 A31 2.10231 0.00001 0.00017 -0.00006 0.00011 2.10242 A32 2.08098 -0.00000 -0.00007 0.00006 -0.00001 2.08096 A33 2.09982 -0.00001 -0.00010 0.00001 -0.00010 2.09972 A34 2.11028 0.00000 0.00014 -0.00009 0.00006 2.11033 A35 2.07315 0.00002 0.00002 0.00005 0.00008 2.07322 A36 2.08350 -0.00002 -0.00020 0.00001 -0.00019 2.08331 A37 2.01863 -0.00000 0.00016 0.00000 0.00016 2.01879 A38 2.06751 0.00000 -0.00020 0.00008 -0.00012 2.06738 A39 2.17820 0.00000 0.00002 -0.00006 -0.00004 2.17816 A40 2.15318 0.00002 -0.00007 -0.00008 -0.00015 2.15304 A41 2.05864 -0.00001 -0.00026 0.00007 -0.00019 2.05846 A42 2.12361 0.00002 0.00006 -0.00005 0.00001 2.12362 A43 2.09014 -0.00001 0.00021 -0.00001 0.00021 2.09035 A44 2.18795 0.00001 -0.00008 0.00015 0.00006 2.18801 A45 2.03000 -0.00001 -0.00006 0.00002 -0.00004 2.02996 A46 2.15346 -0.00000 -0.00016 0.00008 -0.00008 2.15338 A47 1.93358 -0.00000 0.00009 -0.00015 -0.00005 1.93352 A48 1.93629 -0.00000 0.00012 -0.00010 0.00002 1.93631 A49 1.98939 0.00000 -0.00004 0.00007 0.00003 1.98943 A50 2.19593 0.00000 -0.00018 0.00013 -0.00005 2.19588 A51 2.09762 -0.00001 0.00022 -0.00020 0.00002 2.09764 A52 1.93477 0.00001 -0.00009 0.00015 0.00006 1.93483 A53 2.10139 0.00000 0.00023 -0.00014 0.00009 2.10149 A54 2.24701 -0.00001 -0.00014 -0.00001 -0.00015 2.24686 A55 1.99256 -0.00001 0.00007 -0.00010 -0.00003 1.99253 A56 2.07673 -0.00000 0.00001 -0.00003 -0.00002 2.07671 A57 2.21389 0.00001 -0.00009 0.00013 0.00005 2.21394 A58 2.12174 0.00001 -0.00006 0.00010 0.00003 2.12177 A59 2.08786 -0.00000 0.00002 -0.00004 -0.00002 2.08784 A60 2.07359 -0.00000 0.00004 -0.00006 -0.00002 2.07357 A61 2.10922 0.00000 -0.00003 0.00004 0.00001 2.10923 A62 2.10023 -0.00000 0.00004 -0.00004 -0.00000 2.10023 A63 2.07373 -0.00000 -0.00001 0.00000 -0.00001 2.07372 A64 2.09139 -0.00000 -0.00001 0.00002 0.00000 2.09139 A65 2.10028 0.00000 -0.00005 0.00005 0.00000 2.10028 A66 2.09152 -0.00000 0.00006 -0.00007 -0.00001 2.09152 A67 2.09167 -0.00000 0.00005 -0.00007 -0.00002 2.09166 A68 2.09459 -0.00000 -0.00005 0.00004 -0.00001 2.09458 A69 2.09693 0.00000 -0.00000 0.00003 0.00002 2.09695 A70 2.09215 0.00000 0.00000 0.00002 0.00003 2.09218 A71 2.09108 -0.00000 0.00003 -0.00006 -0.00003 2.09105 A72 2.09995 0.00000 -0.00003 0.00004 0.00000 2.09995 A73 2.10835 0.00000 -0.00005 0.00005 -0.00001 2.10835 A74 2.07416 -0.00001 0.00004 -0.00008 -0.00003 2.07413 A75 2.10067 0.00000 0.00001 0.00003 0.00004 2.10071 A76 3.14093 0.00000 0.00040 -0.00025 0.00015 3.14108 A77 3.14229 -0.00002 0.00025 -0.00112 -0.00087 3.14142 D1 0.01121 0.00001 -0.00007 0.00005 -0.00003 0.01118 D2 3.12915 0.00001 -0.00030 0.00026 -0.00004 3.12911 D3 -0.01022 -0.00001 0.00012 -0.00007 0.00005 -0.01017 D4 3.13546 -0.00000 0.00006 -0.00004 0.00002 3.13549 D5 -0.80460 -0.00000 -0.00015 -0.00009 -0.00023 -0.80483 D6 1.75216 -0.00000 -0.00031 -0.00010 -0.00041 1.75175 D7 2.97395 -0.00001 -0.00036 -0.00009 -0.00044 2.97351 D8 -0.00860 -0.00000 -0.00001 -0.00009 -0.00011 -0.00871 D9 3.13346 0.00000 -0.00011 0.00018 0.00007 3.13353 D10 0.00889 -0.00000 0.00009 -0.00018 -0.00009 0.00880 D11 -3.12577 0.00000 0.00004 0.00015 0.00019 -3.12558 D12 0.00116 -0.00001 0.00012 -0.00040 -0.00029 0.00087 D13 3.12725 -0.00000 0.00060 -0.00037 0.00024 3.12749 D14 0.00472 0.00000 -0.00006 0.00031 0.00025 0.00497 D15 -3.13733 0.00000 0.00003 0.00004 0.00007 -3.13726 D16 -0.00667 0.00001 -0.00013 0.00038 0.00025 -0.00642 D17 3.12830 0.00000 -0.00009 0.00007 -0.00002 3.12827 D18 -3.13055 0.00000 -0.00068 0.00033 -0.00035 -3.13090 D19 0.00442 -0.00001 -0.00064 0.00002 -0.00062 0.00380 D20 -0.88186 -0.00001 -0.00051 -0.00055 -0.00106 -0.88292 D21 -3.03378 -0.00001 -0.00093 -0.00033 -0.00126 -3.03504 D22 1.17743 -0.00001 -0.00096 -0.00036 -0.00132 1.17611 D23 2.24041 -0.00001 0.00009 -0.00050 -0.00041 2.24001 D24 0.08850 -0.00001 -0.00033 -0.00028 -0.00061 0.08789 D25 -1.98348 -0.00001 -0.00036 -0.00031 -0.00067 -1.98415 D26 -0.00891 -0.00000 0.00001 -0.00001 -0.00000 -0.00891 D27 -3.12832 -0.00000 0.00023 -0.00021 0.00002 -3.12830 D28 0.00074 -0.00000 0.00009 -0.00005 0.00004 0.00078 D29 -3.13924 0.00000 -0.00000 0.00002 0.00002 -3.13923 D30 1.14104 -0.00001 0.00049 -0.00013 0.00036 1.14140 D31 -1.37150 -0.00001 0.00066 -0.00006 0.00061 -1.37090 D32 -2.67910 -0.00001 0.00047 0.00001 0.00048 -2.67862 D33 -3.03160 -0.00000 0.00079 -0.00022 0.00057 -3.03103 D34 0.73905 0.00001 0.00097 -0.00015 0.00082 0.73986 D35 -0.56855 0.00000 0.00077 -0.00008 0.00069 -0.56786 D36 -0.93368 -0.00000 0.00064 -0.00009 0.00055 -0.93313 D37 2.83696 0.00000 0.00082 -0.00002 0.00080 2.83777 D38 1.52937 -0.00000 0.00062 0.00005 0.00067 1.53004 D39 -0.04581 0.00000 -0.00028 0.00015 -0.00013 -0.04594 D40 -2.56732 0.00001 -0.00011 0.00043 0.00031 -2.56701 D41 2.45303 -0.00001 -0.00056 0.00009 -0.00047 2.45255 D42 -0.06849 -0.00000 -0.00039 0.00036 -0.00003 -0.06852 D43 0.09710 0.00000 -0.00030 0.00026 -0.00004 0.09706 D44 2.66476 -0.00000 -0.00030 0.00036 0.00005 2.66482 D45 -2.35398 0.00001 -0.00025 0.00021 -0.00004 -2.35402 D46 0.21368 0.00000 -0.00026 0.00030 0.00005 0.21373 D47 -2.87758 0.00001 0.00113 0.00012 0.00125 -2.87633 D48 0.27758 0.00001 0.00129 -0.00000 0.00129 0.27886 D49 -0.28464 -0.00000 0.00091 -0.00015 0.00076 -0.28388 D50 2.87052 -0.00000 0.00108 -0.00028 0.00080 2.87132 D51 2.28593 0.00000 0.00125 0.00010 0.00135 2.28728 D52 -0.84209 0.00000 0.00141 -0.00003 0.00138 -0.84071 D53 0.08111 -0.00001 -0.00161 -0.00011 -0.00173 0.07938 D54 3.06809 -0.00001 -0.00151 -0.00001 -0.00152 3.06657 D55 -2.47021 -0.00001 -0.00133 0.00013 -0.00120 -2.47141 D56 0.51677 -0.00000 -0.00123 0.00023 -0.00100 0.51577 D57 1.24975 -0.00001 -0.00164 -0.00013 -0.00177 1.24798 D58 -2.04646 -0.00001 -0.00154 -0.00003 -0.00157 -2.04802 D59 -0.19867 -0.00000 -0.00024 -0.00022 -0.00046 -0.19913 D60 -2.55608 0.00000 -0.00038 0.00005 -0.00033 -2.55641 D61 2.31860 0.00000 0.00016 0.00002 0.00018 2.31878 D62 -0.03881 0.00001 0.00002 0.00029 0.00031 -0.03849 D63 3.13706 -0.00000 -0.00019 0.00010 -0.00009 3.13696 D64 -0.19967 -0.00000 -0.00035 -0.00006 -0.00041 -0.20008 D65 -0.01825 0.00000 -0.00035 0.00022 -0.00013 -0.01838 D66 2.92821 0.00000 -0.00051 0.00007 -0.00045 2.92776 D67 -2.83359 0.00001 -0.00010 0.00009 -0.00001 -2.83359 D68 0.50534 0.00000 0.00001 -0.00002 -0.00001 0.50533 D69 0.49897 0.00001 0.00005 0.00026 0.00030 0.49928 D70 -2.44529 0.00000 0.00015 0.00015 0.00030 -2.44499 D71 -0.27117 -0.00002 -0.00045 -0.00017 -0.00063 -0.27180 D72 2.65895 -0.00001 -0.00060 -0.00004 -0.00064 2.65831 D73 2.73356 0.00001 0.00113 0.00006 0.00119 2.73475 D74 -0.24750 0.00001 0.00105 -0.00006 0.00099 -0.24651 D75 -0.12043 0.00000 0.00107 0.00005 0.00112 -0.11932 D76 2.99617 -0.00000 0.00082 0.00027 0.00110 2.99727 D77 1.21294 0.00001 0.00099 0.00021 0.00120 1.21414 D78 -1.95364 0.00001 0.00074 0.00044 0.00118 -1.95246 D79 -2.71387 0.00001 0.00112 -0.00008 0.00104 -2.71282 D80 0.40273 0.00000 0.00087 0.00015 0.00102 0.40376 D81 0.00772 0.00001 -0.00014 0.00009 -0.00006 0.00766 D82 -3.13563 0.00000 -0.00005 0.00001 -0.00003 -3.13567 D83 -3.13840 0.00000 -0.00008 0.00005 -0.00003 -3.13843 D84 0.00144 -0.00000 0.00002 -0.00003 -0.00001 0.00143 D85 -3.10065 -0.00001 -0.00052 -0.00021 -0.00073 -3.10137 D86 0.04105 -0.00001 -0.00055 -0.00018 -0.00073 0.04032 D87 0.04278 -0.00000 -0.00062 -0.00013 -0.00075 0.04203 D88 -3.09871 -0.00000 -0.00065 -0.00010 -0.00075 -3.09947 D89 -3.13967 -0.00000 -0.00004 0.00001 -0.00004 -3.13970 D90 0.00469 -0.00000 -0.00010 0.00001 -0.00009 0.00460 D91 0.00183 -0.00000 -0.00002 -0.00002 -0.00004 0.00179 D92 -3.13700 -0.00000 -0.00007 -0.00002 -0.00009 -3.13709 D93 3.14024 -0.00000 0.00005 -0.00002 0.00003 3.14027 D94 -0.00090 0.00000 0.00002 0.00001 0.00003 -0.00087 D95 -0.00126 0.00000 0.00002 0.00001 0.00003 -0.00123 D96 3.14079 0.00000 -0.00001 0.00004 0.00003 3.14082 D97 -0.00118 0.00000 0.00000 0.00001 0.00001 -0.00117 D98 -3.14133 0.00000 -0.00002 0.00002 -0.00000 -3.14134 D99 3.13769 0.00000 0.00006 0.00000 0.00006 3.13775 D100 -0.00246 0.00000 0.00003 0.00001 0.00005 -0.00242 D101 -0.00006 0.00000 0.00000 0.00002 0.00003 -0.00004 D102 -3.14074 0.00000 0.00000 0.00003 0.00003 -3.14071 D103 3.14010 0.00000 0.00003 0.00001 0.00004 3.14014 D104 -0.00058 0.00000 0.00003 0.00002 0.00004 -0.00053 D105 0.00062 -0.00000 0.00001 -0.00004 -0.00003 0.00059 D106 -3.14156 -0.00000 0.00000 -0.00002 -0.00002 -3.14158 D107 3.14130 -0.00000 0.00001 -0.00005 -0.00004 3.14126 D108 -0.00089 -0.00000 0.00000 -0.00002 -0.00002 -0.00091 D109 0.00005 0.00000 -0.00002 0.00003 0.00001 0.00005 D110 3.14118 0.00000 0.00001 -0.00001 0.00000 3.14118 D111 -3.14095 -0.00000 -0.00001 0.00000 -0.00001 -3.14096 D112 0.00018 -0.00000 0.00002 -0.00003 -0.00001 0.00017 Item Value Threshold Converged? Maximum Force 0.000065 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.004617 0.000006 NO RMS Displacement 0.001127 0.000004 NO Predicted change in Energy=-2.255397D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678603 5.296708 7.290006 2 9 0 -1.137805 7.908301 3.757457 3 9 0 3.819184 9.713387 3.893822 4 8 0 3.132478 5.686743 4.876365 5 1 0 3.389492 5.428924 3.965006 6 7 0 5.361528 7.365198 0.981738 7 7 0 4.539003 5.973405 2.544496 8 7 0 5.011812 7.104017 3.122809 9 7 0 2.004397 7.549875 8.468011 10 7 0 -0.402492 9.354014 15.459780 11 6 0 4.768861 6.181777 1.262021 12 6 0 5.491946 7.919070 2.172145 13 6 0 4.924303 7.274376 4.563290 14 6 0 3.515316 7.001060 5.052028 15 6 0 2.373071 8.051735 4.905463 16 6 0 1.032698 7.533408 4.538305 17 6 0 0.076912 8.368367 4.097308 18 6 0 0.273187 9.800821 4.216629 19 6 0 1.550270 10.217384 4.190863 20 6 0 2.587097 9.405576 4.365775 21 6 0 3.013218 7.630120 6.283317 22 6 0 2.261769 6.939485 7.351039 23 6 0 1.045319 5.496566 8.872096 24 6 0 1.312420 6.747772 9.348057 25 6 0 0.937470 7.291004 10.666601 26 6 0 0.276348 6.509054 11.619786 27 6 0 -0.070453 7.034617 12.851520 28 6 0 0.242483 8.363281 13.153692 29 6 0 0.903849 9.153588 12.210367 30 6 0 1.245870 8.618191 10.980436 31 6 0 -0.114282 8.911889 14.429992 32 1 0 4.499266 5.454324 0.509987 33 1 0 5.912818 8.889518 2.389290 34 1 0 0.828779 6.476512 4.641594 35 1 0 -0.575841 10.418383 4.502908 36 1 0 3.614245 8.435919 6.691132 37 1 0 0.521067 4.687095 9.357030 38 1 0 0.028992 5.475989 11.404185 39 1 0 -0.582315 6.421240 13.583923 40 1 0 1.146211 10.183635 12.445237 41 1 0 1.758129 9.223572 10.243450 42 1 0 5.254409 8.279841 4.805370 43 1 0 5.585367 6.550259 5.046675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218378 0.000000 3 F 5.968518 5.277184 0.000000 4 O 2.844564 4.941922 4.201288 0.000000 5 H 3.741690 5.165927 4.306544 0.981377 0.000000 6 N 7.591893 7.088082 4.046363 4.791033 4.066691 7 N 5.582085 6.118925 4.040580 2.738266 1.906748 8 N 5.634020 6.234375 2.970797 2.935221 2.479346 9 N 2.563318 5.673731 5.375634 4.200446 5.166621 10 N 9.356168 11.814191 12.317592 11.745363 12.724594 11 C 6.831519 6.640541 4.505611 3.998286 3.126592 12 C 6.900063 6.816665 2.996978 4.226485 3.719609 13 C 4.677684 6.148201 2.760117 2.414380 2.473718 14 C 3.359595 4.914320 2.964877 1.380164 1.915479 15 C 3.709246 3.696585 2.423994 2.484096 2.965924 16 C 3.604425 2.336953 3.596133 2.816653 3.211230 17 C 4.711032 1.342645 3.981845 4.139387 4.430690 18 C 5.630974 2.404864 3.561733 5.053359 5.374769 19 C 5.816718 3.570077 2.343121 4.847680 5.134500 20 C 5.124381 4.060391 1.354816 3.793134 4.076544 21 C 2.870441 4.867067 3.270973 2.402177 3.218914 22 C 1.744283 5.040787 4.698130 2.907148 3.875405 23 C 1.715809 6.061520 7.089367 4.512014 5.438681 24 C 2.544651 6.213311 6.695328 4.943119 5.918684 25 C 3.990976 7.240448 7.748726 6.396761 7.375034 26 C 4.709893 8.110113 9.083499 7.369355 8.333906 27 C 6.083581 9.198072 10.126472 8.699346 9.670552 28 C 6.771198 9.507967 10.018022 9.166792 10.146234 29 C 6.299660 8.784690 8.830486 8.412692 9.382831 30 C 4.983851 7.639193 7.618497 7.029393 7.998924 31 C 8.201425 10.768370 11.274992 10.593149 11.572528 32 H 7.345042 6.953031 5.482014 4.581199 3.628968 33 H 7.406341 7.248858 2.706599 4.916666 4.563526 34 H 3.021295 2.588275 4.469793 2.446607 2.848238 35 H 6.251558 2.678061 4.492688 6.023248 6.395928 36 H 3.736309 5.609528 3.082023 3.329181 4.065008 37 H 2.446243 6.669576 8.123289 5.281583 6.152405 38 H 4.436195 8.108637 9.419482 7.231077 8.163121 39 H 6.781572 9.953861 11.140444 9.495302 10.453875 40 H 7.123335 9.266682 8.971768 9.025250 9.977670 41 H 4.914205 7.223882 6.693701 6.572944 7.515287 42 H 5.278152 6.488186 2.223925 3.351386 3.508825 43 H 4.676188 6.979069 3.801822 2.606018 2.692447 6 7 8 9 10 6 N 0.000000 7 N 2.248521 0.000000 8 N 2.185109 1.355093 0.000000 9 N 8.206626 6.633062 6.149351 0.000000 10 N 15.709647 14.235570 13.659357 7.611364 0.000000 11 C 1.352885 1.319468 2.090952 7.838383 15.439635 12 C 1.319413 2.198262 1.341119 7.206749 14.607009 13 C 3.609284 2.432388 1.453157 4.883503 12.305817 14 C 4.484234 2.896848 2.443765 3.775316 11.366922 15 C 4.979741 3.819016 3.322496 3.616564 10.990600 16 C 5.605018 4.324703 4.245156 4.048094 11.164811 17 C 6.216131 5.296917 5.186662 4.846460 11.415213 18 C 6.502921 5.970119 5.560913 5.112542 11.272294 19 C 5.741004 5.445586 4.776616 5.061208 11.469402 20 C 4.828283 4.348194 3.566705 4.539989 11.489876 21 C 5.804437 4.364803 3.776238 2.407706 9.942151 22 C 7.096318 5.405734 5.046557 1.298632 8.870170 23 C 9.185815 7.243737 7.167376 2.301998 7.770048 24 C 9.315137 7.569605 7.250250 1.377201 6.861966 25 C 10.647740 8.981965 8.575782 2.457468 5.387585 26 C 11.822018 10.040818 9.745626 3.742078 4.827026 27 C 13.057849 11.340546 10.976432 4.877053 3.506119 28 C 13.242253 11.693017 11.178142 5.071645 2.591445 29 C 12.212754 10.805414 10.181347 4.217621 3.507903 30 C 10.884971 9.434231 8.844058 2.833539 4.829395 31 C 14.602476 13.097816 12.545822 6.472179 1.157152 32 H 2.148834 2.100060 3.132256 8.599178 16.208983 33 H 2.146782 3.227255 2.130229 7.349915 14.523657 34 H 5.893227 4.291469 4.494245 4.144352 11.261847 35 H 7.548041 7.053711 6.641653 5.532450 11.009813 36 H 6.066022 4.910575 4.057103 2.556165 9.688460 37 H 10.037321 8.013053 8.054428 3.344568 7.738000 38 H 11.858856 9.953980 9.801029 4.101749 5.627886 39 H 13.965508 12.177743 11.882566 5.842727 3.486020 40 H 12.534924 11.281036 10.551521 4.846804 3.489157 41 H 10.110260 8.807425 8.110641 2.452364 5.647601 42 H 3.932965 3.308022 2.066986 4.950794 12.110773 43 H 4.151861 2.772822 2.082517 5.052535 12.334839 11 12 13 14 15 11 C 0.000000 12 C 2.090302 0.000000 13 C 3.480849 2.540752 0.000000 14 C 4.075138 3.611583 1.516183 0.000000 15 C 4.744599 4.149217 2.688895 1.558885 0.000000 16 C 5.149743 5.062839 3.900296 2.590502 1.483263 17 C 5.902069 5.764609 4.991108 3.821472 2.454734 18 C 6.483692 5.912389 5.304335 4.364396 2.818387 19 C 5.934944 4.989416 4.492671 3.866232 2.424394 20 C 4.978580 3.931903 3.169157 2.667252 1.473076 21 C 5.513020 4.809295 2.595630 1.471017 1.576714 22 C 6.628406 6.181794 3.869468 2.619279 2.688927 23 C 8.499854 8.398236 6.064070 4.791379 4.901632 24 C 8.811998 8.386542 6.018057 4.834539 4.749941 25 C 10.215482 9.658856 7.290098 6.184884 5.985848 26 C 11.294825 10.883406 8.484300 7.339511 7.201267 27 C 12.588200 12.073590 9.679867 8.584342 8.375271 28 C 12.909644 12.179842 9.843788 8.843305 8.524656 29 C 11.984835 11.105880 8.841566 7.918015 7.532219 30 C 10.620507 9.803261 7.517744 6.550689 6.204576 31 C 14.307133 13.515558 11.199135 10.235793 9.881471 32 H 1.080475 3.134192 4.463464 4.898029 5.530593 33 H 3.148211 1.079840 2.883075 4.050242 4.422987 34 H 5.199291 5.470309 4.173253 2.767868 2.221665 35 H 7.551027 6.963983 6.335614 5.358843 3.802519 36 H 5.990788 4.920786 2.755567 2.180658 2.208331 37 H 9.263207 9.315464 7.004460 5.731754 5.879386 38 H 11.217308 11.001958 8.602100 7.404742 7.373098 39 H 13.435837 13.014178 10.602949 9.482616 9.311740 40 H 12.417842 11.382008 9.212105 8.390530 7.930851 41 H 9.949024 8.988275 6.788832 5.914231 5.499588 42 H 4.146438 2.668418 1.085603 2.172686 2.892085 43 H 3.889225 3.185168 1.093166 2.118575 3.548692 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412777 1.450753 0.000000 19 C 2.755417 2.366093 1.343551 0.000000 20 C 2.439454 2.729268 2.352156 1.328396 0.000000 21 C 2.641378 3.734372 4.060899 3.634902 2.647789 22 C 3.126473 4.171579 4.686813 4.608423 3.885774 23 C 4.788594 5.655410 6.387188 6.667462 6.161523 24 C 4.881514 5.632333 6.060747 6.220243 5.788942 25 C 6.133828 6.712443 6.952883 7.132630 6.847853 26 C 7.195050 7.751419 8.102004 8.400207 8.145555 27 C 8.400909 8.856457 9.073660 9.368230 9.202819 28 C 8.691262 9.057899 9.051992 9.245557 9.154839 29 C 7.842329 8.192810 8.044656 8.115539 8.027107 30 C 6.536303 6.986153 6.934970 6.982005 6.795043 31 C 10.052923 10.348736 10.259294 10.455373 10.432145 32 H 5.706753 6.396698 7.105700 6.703146 5.842593 33 H 5.502079 6.103009 5.997922 4.903133 3.902977 34 H 1.081333 2.107289 3.397103 3.836382 3.427415 35 H 3.303291 2.189329 1.088204 2.158268 3.323967 36 H 3.480457 4.386937 4.375933 3.699319 2.720764 37 H 5.619909 6.435349 7.255023 7.637581 7.172528 38 H 7.237452 7.858664 8.391946 8.765109 8.457231 39 H 9.255723 9.706790 9.994981 10.353174 10.194395 40 H 8.340035 8.609676 8.283641 8.264327 8.243739 41 H 5.994296 6.429069 6.233846 6.137156 5.938634 42 H 4.295501 5.226439 5.241427 4.225202 2.928323 43 H 4.685277 5.877916 6.282864 5.519260 4.195961 21 22 23 24 25 21 C 0.000000 22 C 1.477052 0.000000 23 C 3.889275 2.423919 0.000000 24 C 3.614399 2.219482 1.365064 0.000000 25 C 4.861781 3.587518 2.540057 1.474533 0.000000 26 C 6.101241 4.727512 3.027581 2.508223 1.398960 27 C 7.280449 5.975249 4.409803 3.777416 2.419816 28 C 7.444230 6.306782 5.214851 4.270538 2.796141 29 C 6.473045 5.509925 4.953572 3.761343 2.419413 30 C 5.114952 4.125849 3.772249 2.483456 1.398222 31 C 8.820006 7.723185 6.625656 5.704818 4.230433 32 H 6.346162 7.349292 9.047453 9.483695 10.918635 33 H 5.015696 6.461559 8.788143 8.612501 9.788933 34 H 2.966115 3.099822 4.347911 4.739017 6.080783 35 H 4.881148 5.316635 6.778071 6.365091 7.075431 36 H 1.084831 2.122259 4.471664 3.899678 4.927505 37 H 4.931524 3.482428 1.079465 2.207422 2.944268 38 H 6.306281 4.853360 2.728520 2.737203 2.159547 39 H 8.227278 6.870680 5.070063 4.651797 3.402500 40 H 6.926429 6.141648 5.894586 4.628748 3.402122 41 H 4.449381 3.719778 4.034760 2.670200 2.141811 42 H 2.762137 4.151250 6.480842 6.206651 7.346277 43 H 3.051448 4.062991 6.029606 6.066215 7.330431 26 27 28 29 30 26 C 0.000000 27 C 1.383350 0.000000 28 C 2.406694 1.398065 0.000000 29 C 2.781385 2.418755 1.397087 0.000000 30 C 2.407737 2.782331 2.407240 1.384326 0.000000 31 C 3.717993 2.453089 1.434292 2.453924 3.719638 32 H 11.932021 13.254927 13.654505 12.787122 11.411615 33 H 11.074225 12.194197 12.177930 11.027831 9.780686 34 H 7.000100 8.277861 8.738390 8.028618 6.703855 35 H 8.164498 9.022450 8.929119 7.949473 6.965464 36 H 6.256676 7.313756 7.289632 6.190578 4.903117 37 H 2.915388 4.251143 5.292126 5.313908 4.314429 38 H 1.083924 2.129316 3.382722 3.865234 3.396142 39 H 2.145426 1.083813 2.153350 3.400157 3.866135 40 H 3.865305 3.400243 2.152283 1.083928 2.146204 41 H 3.385053 3.864876 3.392166 2.145567 1.082610 42 H 8.622820 9.728579 9.737599 8.632774 7.369824 43 H 8.449447 9.650829 9.877104 8.944966 7.636563 31 32 33 34 35 31 C 0.000000 32 H 15.066723 0.000000 33 H 13.464953 4.162988 0.000000 34 H 10.130803 5.620278 6.061594 0.000000 35 H 10.051347 8.145060 6.993389 4.186948 0.000000 36 H 8.603396 6.919518 4.898473 3.974759 5.125945 37 H 6.632307 9.730615 9.761185 5.052924 7.590347 38 H 4.580550 11.775711 11.293358 6.882830 8.510035 39 H 2.671745 14.060058 13.175696 9.053149 9.921796 40 H 2.673094 13.268744 11.203453 8.645252 8.130263 41 H 4.596761 10.791727 8.891618 6.307997 6.311007 42 H 11.038826 5.196548 2.577335 4.781738 6.217448 43 H 11.229868 4.791892 3.555426 4.774376 7.295104 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.620279 2.248408 0.000000 39 H 8.317489 4.700143 2.453254 0.000000 40 H 6.500418 6.335597 4.949131 4.294185 0.000000 41 H 4.084670 4.784944 4.287376 4.948687 2.478716 42 H 2.504116 7.485316 8.871918 10.704426 8.880838 43 H 3.185164 6.906350 8.511480 10.532880 9.361958 41 42 43 41 H 0.000000 42 H 6.533553 0.000000 43 H 6.985758 1.777418 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185812 0.0636862 0.0615233 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3738102676 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.001727 -0.000675 0.000447 Rot= 1.000000 0.000013 0.000012 -0.000043 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= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2330 1464. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3120 2938. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005484 A.U. after 8 cycles NFock= 8 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 0.000006470 -0.000002566 0.000012048 2 9 -0.000025716 -0.000019314 -0.000011751 3 9 -0.000015999 -0.000000711 0.000018076 4 8 0.000000795 -0.000014466 -0.000050829 5 1 -0.000009660 0.000018199 0.000052457 6 7 -0.000010581 -0.000012514 -0.000019307 7 7 0.000003475 0.000036201 -0.000021712 8 7 0.000034175 0.000003129 -0.000002584 9 7 -0.000003012 -0.000002343 -0.000002589 10 7 0.000034095 -0.000036771 -0.000050054 11 6 -0.000011354 -0.000067843 -0.000017010 12 6 -0.000018378 0.000022532 0.000074020 13 6 -0.000017990 0.000003974 0.000001831 14 6 0.000046877 0.000023122 -0.000022279 15 6 -0.000039630 -0.000022087 0.000059404 16 6 -0.000004835 0.000019475 -0.000003816 17 6 0.000037523 0.000010083 0.000003977 18 6 0.000000635 0.000014653 0.000014634 19 6 -0.000000318 -0.000033673 -0.000019098 20 6 0.000027470 0.000038468 -0.000027087 21 6 -0.000013495 -0.000011544 -0.000029703 22 6 0.000001591 0.000003763 -0.000006305 23 6 -0.000003292 0.000018411 -0.000000670 24 6 -0.000000590 -0.000009353 0.000005021 25 6 0.000005100 0.000012218 0.000004294 26 6 0.000003610 0.000003079 -0.000021136 27 6 -0.000002639 0.000009157 0.000019035 28 6 0.000009443 -0.000018120 0.000013976 29 6 0.000001378 0.000020280 0.000017305 30 6 -0.000004701 -0.000034565 -0.000012998 31 6 -0.000048014 0.000046137 0.000032792 32 1 -0.000000530 -0.000003713 -0.000009226 33 1 0.000004006 0.000003180 0.000006086 34 1 -0.000001612 -0.000003981 -0.000000436 35 1 0.000008043 0.000004820 0.000003832 36 1 0.000006482 0.000003920 -0.000003448 37 1 -0.000002754 -0.000007877 -0.000002118 38 1 -0.000003823 -0.000002896 -0.000001655 39 1 0.000000649 0.000001218 -0.000001486 40 1 0.000000071 -0.000004649 -0.000000173 41 1 0.000002130 0.000003695 -0.000003700 42 1 0.000001122 -0.000002996 0.000005382 43 1 0.000003783 -0.000007730 -0.000003000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074020 RMS 0.000020762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067093 RMS 0.000011177 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= -2.20D-07 DEPred=-2.26D-07 R= 9.75D-01 Trust test= 9.75D-01 RLast= 6.91D-03 DXMaxT set to 2.33D-01 ITU= 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00228 0.00756 0.01077 0.01111 0.01174 Eigenvalues --- 0.01449 0.01551 0.01631 0.01746 0.01803 Eigenvalues --- 0.01848 0.01880 0.01979 0.02074 0.02112 Eigenvalues --- 0.02116 0.02160 0.02177 0.02182 0.02209 Eigenvalues --- 0.02210 0.02230 0.02235 0.02240 0.02326 Eigenvalues --- 0.02383 0.02401 0.02418 0.02515 0.02524 Eigenvalues --- 0.02573 0.02593 0.02623 0.02903 0.03072 Eigenvalues --- 0.04539 0.04744 0.05339 0.05759 0.06577 Eigenvalues --- 0.08157 0.09197 0.09253 0.11291 0.13026 Eigenvalues --- 0.13150 0.15774 0.15881 0.15988 0.15993 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16077 Eigenvalues --- 0.16637 0.17494 0.17819 0.20280 0.20972 Eigenvalues --- 0.22042 0.22628 0.22971 0.23100 0.23351 Eigenvalues --- 0.23917 0.24082 0.24397 0.24621 0.24695 Eigenvalues --- 0.24985 0.25000 0.25257 0.25873 0.26175 Eigenvalues --- 0.27038 0.30075 0.30453 0.30593 0.32232 Eigenvalues --- 0.32771 0.33276 0.34319 0.34601 0.34974 Eigenvalues --- 0.34993 0.35238 0.35352 0.35393 0.35437 Eigenvalues --- 0.35474 0.35487 0.35631 0.35663 0.35801 Eigenvalues --- 0.35952 0.36002 0.36339 0.36440 0.40386 Eigenvalues --- 0.42165 0.42738 0.45685 0.46010 0.46231 Eigenvalues --- 0.47035 0.47855 0.48055 0.49121 0.49505 Eigenvalues --- 0.50065 0.51445 0.51980 0.52554 0.54373 Eigenvalues --- 0.54761 0.55641 0.57306 0.58783 0.61065 Eigenvalues --- 0.64809 0.69918 1.35350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.51547401D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88664 0.66241 -0.31417 -0.16472 -0.08362 RFO-DIIS coefs: -0.09162 0.06954 0.00060 0.03494 Iteration 1 RMS(Cart)= 0.00036777 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00006 -0.00001 0.00004 3.29626 R2 3.24241 -0.00000 0.00000 -0.00000 0.00000 3.24241 R3 2.53723 0.00003 -0.00018 0.00012 -0.00006 2.53718 R4 2.56023 -0.00002 0.00016 -0.00010 0.00006 2.56030 R5 1.85453 -0.00006 0.00007 -0.00009 -0.00002 1.85451 R6 2.60813 -0.00000 0.00009 -0.00005 0.00004 2.60817 R7 2.55658 0.00002 0.00001 0.00001 0.00002 2.55660 R8 2.49333 0.00006 -0.00014 0.00013 -0.00001 2.49332 R9 2.56075 0.00002 0.00008 -0.00003 0.00005 2.56081 R10 2.49343 -0.00001 -0.00004 0.00002 -0.00002 2.49341 R11 2.53435 -0.00004 0.00012 -0.00011 0.00001 2.53436 R12 2.74607 -0.00001 -0.00002 -0.00001 -0.00003 2.74604 R13 2.45406 0.00000 -0.00005 0.00003 -0.00002 2.45404 R14 2.60253 0.00001 0.00009 -0.00007 0.00002 2.60255 R15 2.18670 -0.00007 0.00019 -0.00019 -0.00000 2.18670 R16 2.04180 0.00001 -0.00003 0.00004 0.00001 2.04181 R17 2.04060 0.00001 -0.00003 0.00003 0.00000 2.04061 R18 2.86517 -0.00002 0.00011 -0.00010 0.00001 2.86518 R19 2.05149 -0.00000 -0.00000 0.00000 -0.00000 2.05149 R20 2.06579 0.00001 -0.00006 0.00006 0.00000 2.06579 R21 2.94587 0.00001 -0.00012 0.00014 0.00002 2.94589 R22 2.77982 -0.00001 -0.00002 0.00000 -0.00002 2.77980 R23 2.80296 -0.00001 -0.00003 0.00000 -0.00003 2.80293 R24 2.78371 0.00002 0.00002 0.00004 0.00006 2.78377 R25 2.97956 -0.00002 -0.00011 0.00002 -0.00010 2.97946 R26 2.53897 -0.00001 0.00006 -0.00004 0.00001 2.53898 R27 2.04342 0.00000 -0.00001 0.00002 0.00001 2.04343 R28 2.74153 0.00001 0.00004 -0.00002 0.00002 2.74154 R29 2.53894 -0.00001 -0.00003 0.00001 -0.00002 2.53892 R30 2.05641 -0.00000 0.00001 -0.00000 0.00000 2.05641 R31 2.51030 -0.00002 -0.00010 0.00004 -0.00007 2.51024 R32 2.79122 0.00000 0.00002 0.00001 0.00002 2.79125 R33 2.05003 0.00001 -0.00003 0.00003 0.00001 2.05004 R34 2.57960 -0.00001 -0.00001 -0.00000 -0.00001 2.57959 R35 2.03989 0.00001 -0.00002 0.00002 0.00000 2.03989 R36 2.78646 -0.00000 -0.00001 0.00000 -0.00001 2.78646 R37 2.64365 -0.00001 0.00001 -0.00002 -0.00000 2.64365 R38 2.64226 -0.00002 0.00010 -0.00010 0.00000 2.64226 R39 2.61415 0.00002 -0.00007 0.00008 0.00001 2.61416 R40 2.04832 0.00000 -0.00002 0.00002 0.00000 2.04832 R41 2.64196 -0.00001 0.00003 -0.00003 -0.00000 2.64196 R42 2.04811 -0.00000 -0.00000 -0.00000 -0.00000 2.04811 R43 2.64011 0.00000 0.00001 -0.00000 0.00001 2.64012 R44 2.71042 -0.00001 0.00002 -0.00003 -0.00001 2.71041 R45 2.61600 0.00002 -0.00009 0.00009 0.00000 2.61600 R46 2.04833 -0.00000 0.00001 -0.00001 -0.00000 2.04833 R47 2.04584 0.00001 -0.00003 0.00004 0.00000 2.04584 A1 1.55223 0.00000 0.00006 -0.00007 -0.00001 1.55221 A2 1.87101 -0.00001 -0.00001 -0.00001 -0.00002 1.87100 A3 1.79629 0.00002 0.00001 0.00005 0.00006 1.79635 A4 1.79493 0.00004 -0.00009 0.00016 0.00007 1.79500 A5 1.90653 0.00000 0.00001 -0.00006 -0.00005 1.90648 A6 2.09422 0.00000 -0.00022 0.00017 -0.00005 2.09418 A7 2.28232 -0.00000 0.00021 -0.00012 0.00009 2.28241 A8 1.95568 0.00000 0.00000 0.00001 0.00001 1.95569 A9 1.99964 -0.00004 0.00009 -0.00016 -0.00008 1.99957 A10 2.15801 0.00002 -0.00000 0.00003 0.00003 2.15804 A11 2.12553 0.00003 -0.00008 0.00013 0.00005 2.12558 A12 1.92734 -0.00001 -0.00001 0.00000 -0.00001 1.92734 A13 2.21082 0.00001 0.00006 -0.00001 0.00005 2.21087 A14 2.14500 0.00000 -0.00005 0.00000 -0.00004 2.14496 A15 1.93303 -0.00001 -0.00005 0.00003 -0.00002 1.93301 A16 1.88737 0.00001 0.00009 -0.00002 0.00007 1.88744 A17 1.90102 -0.00001 0.00000 -0.00006 -0.00005 1.90097 A18 1.95806 -0.00000 0.00022 -0.00018 0.00004 1.95810 A19 1.87551 0.00001 -0.00026 0.00021 -0.00004 1.87547 A20 1.90818 -0.00000 -0.00001 0.00002 0.00001 1.90819 A21 1.96970 -0.00000 -0.00018 0.00008 -0.00011 1.96960 A22 2.01155 -0.00001 0.00000 -0.00001 -0.00001 2.01154 A23 2.00324 -0.00000 -0.00005 0.00004 -0.00001 2.00323 A24 2.12836 0.00001 0.00009 0.00001 0.00010 2.12847 A25 2.10589 0.00001 0.00026 -0.00014 0.00011 2.10601 A26 2.03744 0.00001 -0.00009 0.00002 -0.00007 2.03737 A27 2.15008 -0.00001 -0.00002 -0.00008 -0.00010 2.14997 A28 1.94096 -0.00000 0.00004 -0.00002 0.00002 1.94099 A29 2.08261 0.00001 0.00000 0.00007 0.00007 2.08268 A30 2.10241 0.00000 0.00002 0.00004 0.00006 2.10247 A31 2.10242 0.00000 0.00013 -0.00006 0.00006 2.10248 A32 2.08096 -0.00000 -0.00006 0.00004 -0.00002 2.08094 A33 2.09972 -0.00000 -0.00006 0.00002 -0.00004 2.09968 A34 2.11033 -0.00001 0.00011 -0.00010 0.00002 2.11035 A35 2.07322 0.00001 0.00003 0.00003 0.00006 2.07328 A36 2.08331 -0.00000 -0.00015 0.00006 -0.00009 2.08322 A37 2.01879 -0.00001 -0.00004 0.00002 -0.00002 2.01877 A38 2.06738 0.00001 -0.00007 0.00007 0.00001 2.06739 A39 2.17816 -0.00000 0.00007 -0.00007 0.00000 2.17816 A40 2.15304 0.00002 0.00016 -0.00010 0.00006 2.15310 A41 2.05846 0.00001 -0.00009 0.00005 -0.00003 2.05842 A42 2.12362 0.00001 0.00010 -0.00006 0.00004 2.12366 A43 2.09035 -0.00001 -0.00002 0.00002 0.00000 2.09035 A44 2.18801 0.00000 -0.00005 0.00006 0.00001 2.18802 A45 2.02996 -0.00001 -0.00002 -0.00000 -0.00003 2.02993 A46 2.15338 -0.00001 -0.00003 0.00004 0.00001 2.15338 A47 1.93352 -0.00000 0.00010 -0.00011 -0.00001 1.93351 A48 1.93631 0.00001 0.00003 -0.00003 0.00000 1.93631 A49 1.98943 -0.00001 -0.00004 0.00004 0.00000 1.98943 A50 2.19588 0.00000 -0.00008 0.00007 -0.00002 2.19586 A51 2.09764 0.00000 0.00012 -0.00010 0.00002 2.09766 A52 1.93483 0.00000 -0.00006 0.00008 0.00002 1.93485 A53 2.10149 -0.00001 0.00016 -0.00013 0.00003 2.10151 A54 2.24686 0.00001 -0.00009 0.00005 -0.00004 2.24682 A55 1.99253 -0.00000 0.00005 -0.00006 -0.00001 1.99252 A56 2.07671 -0.00000 0.00001 -0.00002 -0.00001 2.07670 A57 2.21394 0.00000 -0.00005 0.00007 0.00002 2.21396 A58 2.12177 0.00000 -0.00004 0.00005 0.00002 2.12179 A59 2.08784 -0.00000 0.00001 -0.00002 -0.00001 2.08784 A60 2.07357 0.00000 0.00002 -0.00003 -0.00001 2.07356 A61 2.10923 0.00000 -0.00002 0.00002 0.00001 2.10924 A62 2.10023 0.00000 0.00002 -0.00002 -0.00000 2.10023 A63 2.07372 -0.00000 -0.00000 -0.00000 -0.00000 2.07372 A64 2.09139 -0.00000 -0.00001 0.00001 0.00000 2.09139 A65 2.10028 0.00000 -0.00003 0.00003 0.00000 2.10028 A66 2.09152 0.00000 0.00003 -0.00004 -0.00000 2.09151 A67 2.09166 0.00000 0.00002 -0.00003 -0.00001 2.09165 A68 2.09458 0.00000 -0.00002 0.00002 -0.00000 2.09458 A69 2.09695 -0.00000 -0.00000 0.00001 0.00001 2.09696 A70 2.09218 -0.00001 0.00001 -0.00000 0.00000 2.09218 A71 2.09105 0.00000 0.00001 -0.00002 -0.00001 2.09104 A72 2.09995 0.00000 -0.00002 0.00002 0.00001 2.09996 A73 2.10835 0.00001 -0.00003 0.00004 0.00000 2.10835 A74 2.07413 -0.00000 0.00002 -0.00004 -0.00002 2.07411 A75 2.10071 -0.00000 0.00001 0.00000 0.00001 2.10072 A76 3.14108 -0.00001 0.00016 -0.00014 0.00002 3.14110 A77 3.14142 0.00004 0.00031 0.00038 0.00069 3.14211 D1 0.01118 0.00001 0.00009 -0.00008 0.00000 0.01118 D2 3.12911 0.00000 -0.00005 0.00007 0.00001 3.12912 D3 -0.01017 -0.00001 -0.00008 0.00008 -0.00000 -0.01017 D4 3.13549 -0.00000 -0.00002 0.00004 0.00002 3.13551 D5 -0.80483 0.00000 0.00011 -0.00007 0.00004 -0.80480 D6 1.75175 0.00001 0.00001 0.00005 0.00006 1.75180 D7 2.97351 -0.00000 -0.00002 0.00002 0.00000 2.97351 D8 -0.00871 0.00001 0.00008 -0.00005 0.00003 -0.00868 D9 3.13353 -0.00000 -0.00005 0.00004 -0.00001 3.13352 D10 0.00880 -0.00000 -0.00004 0.00005 0.00001 0.00881 D11 -3.12558 -0.00000 0.00004 -0.00000 0.00004 -3.12554 D12 0.00087 0.00001 0.00006 0.00000 0.00006 0.00093 D13 3.12749 0.00000 0.00029 -0.00016 0.00013 3.12762 D14 0.00497 -0.00001 -0.00009 0.00003 -0.00006 0.00491 D15 -3.13726 -0.00000 0.00004 -0.00006 -0.00002 -3.13728 D16 -0.00642 -0.00000 -0.00001 -0.00004 -0.00005 -0.00647 D17 3.12827 -0.00000 -0.00009 0.00002 -0.00007 3.12820 D18 -3.13090 -0.00000 -0.00027 0.00014 -0.00013 -3.13102 D19 0.00380 0.00000 -0.00034 0.00019 -0.00015 0.00365 D20 -0.88292 -0.00001 -0.00035 -0.00025 -0.00060 -0.88352 D21 -3.03504 -0.00000 -0.00065 -0.00003 -0.00068 -3.03571 D22 1.17611 -0.00000 -0.00069 -0.00000 -0.00070 1.17541 D23 2.24001 -0.00001 -0.00007 -0.00044 -0.00051 2.23949 D24 0.08789 -0.00001 -0.00037 -0.00022 -0.00059 0.08730 D25 -1.98415 -0.00001 -0.00041 -0.00020 -0.00061 -1.98476 D26 -0.00891 -0.00000 -0.00007 0.00007 -0.00000 -0.00891 D27 -3.12830 -0.00000 0.00006 -0.00008 -0.00001 -3.12832 D28 0.00078 -0.00000 0.00001 -0.00001 0.00000 0.00078 D29 -3.13923 0.00000 0.00001 -0.00001 -0.00000 -3.13923 D30 1.14140 -0.00001 -0.00000 0.00007 0.00007 1.14147 D31 -1.37090 -0.00001 0.00015 -0.00005 0.00010 -1.37080 D32 -2.67862 -0.00000 0.00000 0.00005 0.00005 -2.67857 D33 -3.03103 -0.00000 0.00023 -0.00006 0.00017 -3.03086 D34 0.73986 -0.00000 0.00038 -0.00018 0.00020 0.74006 D35 -0.56786 -0.00000 0.00023 -0.00008 0.00015 -0.56771 D36 -0.93313 0.00000 0.00018 -0.00000 0.00017 -0.93295 D37 2.83777 0.00000 0.00033 -0.00012 0.00020 2.83797 D38 1.53004 0.00000 0.00018 -0.00003 0.00015 1.53019 D39 -0.04594 -0.00001 -0.00013 -0.00003 -0.00016 -0.04610 D40 -2.56701 0.00000 -0.00001 0.00011 0.00010 -2.56691 D41 2.45255 -0.00000 -0.00034 0.00012 -0.00022 2.45233 D42 -0.06852 0.00000 -0.00022 0.00027 0.00004 -0.06848 D43 0.09706 0.00001 -0.00006 0.00010 0.00004 0.09710 D44 2.66482 0.00000 -0.00014 0.00015 0.00001 2.66482 D45 -2.35402 0.00001 -0.00001 0.00011 0.00009 -2.35393 D46 0.21373 0.00000 -0.00009 0.00016 0.00006 0.21379 D47 -2.87633 0.00001 0.00045 0.00004 0.00048 -2.87585 D48 0.27886 0.00000 0.00053 -0.00009 0.00044 0.27930 D49 -0.28388 -0.00000 0.00033 -0.00011 0.00021 -0.28367 D50 2.87132 -0.00000 0.00041 -0.00024 0.00017 2.87148 D51 2.28728 0.00000 0.00044 0.00004 0.00048 2.28776 D52 -0.84071 0.00000 0.00052 -0.00009 0.00043 -0.84028 D53 0.07938 -0.00001 -0.00061 -0.00007 -0.00068 0.07871 D54 3.06657 -0.00000 -0.00067 0.00006 -0.00062 3.06595 D55 -2.47141 -0.00000 -0.00046 0.00005 -0.00040 -2.47182 D56 0.51577 -0.00000 -0.00053 0.00019 -0.00034 0.51543 D57 1.24798 -0.00001 -0.00056 -0.00012 -0.00068 1.24730 D58 -2.04802 -0.00001 -0.00063 0.00001 -0.00062 -2.04864 D59 -0.19913 -0.00000 -0.00004 -0.00011 -0.00015 -0.19928 D60 -2.55641 -0.00000 -0.00017 0.00003 -0.00014 -2.55655 D61 2.31878 0.00000 0.00009 0.00004 0.00013 2.31891 D62 -0.03849 0.00000 -0.00005 0.00019 0.00014 -0.03835 D63 3.13696 -0.00000 -0.00012 0.00003 -0.00009 3.13687 D64 -0.20008 0.00000 -0.00018 0.00002 -0.00016 -0.20024 D65 -0.01838 -0.00000 -0.00020 0.00016 -0.00004 -0.01842 D66 2.92776 0.00000 -0.00026 0.00015 -0.00011 2.92765 D67 -2.83359 0.00000 0.00010 0.00004 0.00014 -2.83346 D68 0.50533 0.00000 0.00026 -0.00007 0.00018 0.50551 D69 0.49928 0.00001 0.00015 0.00006 0.00021 0.49949 D70 -2.44499 0.00000 0.00031 -0.00005 0.00026 -2.44473 D71 -0.27180 -0.00001 -0.00039 0.00002 -0.00036 -0.27216 D72 2.65831 -0.00000 -0.00057 0.00016 -0.00041 2.65790 D73 2.73475 0.00001 0.00048 0.00002 0.00049 2.73524 D74 -0.24651 0.00001 0.00057 -0.00013 0.00043 -0.24608 D75 -0.11932 -0.00000 0.00032 -0.00001 0.00030 -0.11901 D76 2.99727 -0.00000 0.00017 0.00015 0.00032 2.99758 D77 1.21414 0.00001 0.00025 0.00011 0.00036 1.21450 D78 -1.95246 0.00001 0.00010 0.00027 0.00037 -1.95209 D79 -2.71282 0.00000 0.00041 -0.00006 0.00034 -2.71248 D80 0.40376 0.00000 0.00026 0.00010 0.00036 0.40411 D81 0.00766 0.00000 0.00005 -0.00006 -0.00000 0.00766 D82 -3.13567 0.00000 0.00005 -0.00005 0.00000 -3.13566 D83 -3.13843 -0.00000 -0.00001 -0.00001 -0.00002 -3.13846 D84 0.00143 -0.00000 -0.00001 -0.00001 -0.00002 0.00141 D85 -3.10137 -0.00000 -0.00022 -0.00014 -0.00036 -3.10173 D86 0.04032 -0.00000 -0.00024 -0.00012 -0.00036 0.03997 D87 0.04203 -0.00000 -0.00022 -0.00015 -0.00037 0.04166 D88 -3.09947 -0.00000 -0.00024 -0.00013 -0.00036 -3.09983 D89 -3.13970 -0.00000 -0.00002 0.00000 -0.00002 -3.13972 D90 0.00460 -0.00000 -0.00004 0.00001 -0.00004 0.00456 D91 0.00179 -0.00000 -0.00001 -0.00002 -0.00002 0.00177 D92 -3.13709 -0.00000 -0.00003 -0.00001 -0.00005 -3.13714 D93 3.14027 0.00000 0.00002 -0.00001 0.00001 3.14028 D94 -0.00087 0.00000 0.00000 0.00001 0.00001 -0.00085 D95 -0.00123 0.00000 0.00001 0.00001 0.00002 -0.00121 D96 3.14082 0.00000 -0.00001 0.00003 0.00002 3.14084 D97 -0.00117 0.00000 0.00000 0.00002 0.00002 -0.00115 D98 -3.14134 -0.00000 -0.00001 0.00001 -0.00000 -3.14134 D99 3.13775 0.00000 0.00003 0.00001 0.00004 3.13779 D100 -0.00242 0.00000 0.00001 0.00001 0.00002 -0.00240 D101 -0.00004 -0.00000 -0.00000 -0.00001 -0.00001 -0.00005 D102 -3.14071 -0.00000 -0.00001 -0.00003 -0.00003 -3.14074 D103 3.14014 0.00000 0.00001 0.00000 0.00001 3.14015 D104 -0.00053 -0.00000 0.00001 -0.00002 -0.00001 -0.00054 D105 0.00059 0.00000 0.00001 -0.00000 0.00001 0.00060 D106 -3.14158 0.00000 0.00000 -0.00001 -0.00000 -3.14158 D107 3.14126 0.00000 0.00001 0.00002 0.00003 3.14129 D108 -0.00091 0.00000 0.00000 0.00002 0.00002 -0.00089 D109 0.00005 -0.00000 -0.00001 0.00000 -0.00001 0.00004 D110 3.14118 -0.00000 0.00001 -0.00002 -0.00001 3.14117 D111 -3.14096 0.00000 -0.00001 0.00001 -0.00000 -3.14096 D112 0.00017 -0.00000 0.00001 -0.00002 -0.00000 0.00016 Item Value Threshold Converged? Maximum Force 0.000067 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.002168 0.000006 NO RMS Displacement 0.000368 0.000004 NO Predicted change in Energy=-8.352965D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.679253 5.296492 7.290280 2 9 0 -1.137526 7.908269 3.757170 3 9 0 3.819590 9.713576 3.894583 4 8 0 3.132482 5.686839 4.876352 5 1 0 3.389415 5.429091 3.964962 6 7 0 5.360779 7.365279 0.981508 7 7 0 4.539102 5.973252 2.544426 8 7 0 5.011591 7.104072 3.122657 9 7 0 2.004491 7.549845 8.468107 10 7 0 -0.402579 9.354013 15.459786 11 6 0 4.768650 6.181602 1.261903 12 6 0 5.491196 7.919278 2.171850 13 6 0 4.924360 7.274293 4.563155 14 6 0 3.515398 7.001148 5.052080 15 6 0 2.373154 8.051877 4.905753 16 6 0 1.032816 7.533551 4.538527 17 6 0 0.077093 8.368402 4.097165 18 6 0 0.273388 9.800871 4.216364 19 6 0 1.550474 10.217387 4.190602 20 6 0 2.587276 9.405711 4.366006 21 6 0 3.013420 7.630123 6.283451 22 6 0 2.262063 6.939422 7.351211 23 6 0 1.045832 5.496367 8.872313 24 6 0 1.312626 6.747668 9.348187 25 6 0 0.937488 7.290946 10.666655 26 6 0 0.276094 6.509093 11.619727 27 6 0 -0.070860 7.034708 12.851403 28 6 0 0.242173 8.363337 13.153618 29 6 0 0.903802 9.153553 12.210398 30 6 0 1.245977 8.618103 10.980533 31 6 0 -0.114786 8.912004 14.429832 32 1 0 4.499214 5.454009 0.509939 33 1 0 5.911670 8.889922 2.388900 34 1 0 0.828844 6.476682 4.642017 35 1 0 -0.575627 10.418473 4.502602 36 1 0 3.614525 8.435870 6.691263 37 1 0 0.521736 4.686842 9.357326 38 1 0 0.028622 5.476066 11.404082 39 1 0 -0.582938 6.421404 13.583717 40 1 0 1.146235 10.183575 12.445303 41 1 0 1.758430 9.223410 10.243618 42 1 0 5.254735 8.279637 4.805364 43 1 0 5.585328 6.549930 5.046304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.219051 0.000000 3 F 5.968454 5.277407 0.000000 4 O 2.844520 4.941689 4.201262 0.000000 5 H 3.741654 5.165529 4.306601 0.981366 0.000000 6 N 7.591714 7.087108 4.046698 4.790853 4.066460 7 N 5.582103 6.118753 4.041119 2.738337 1.906781 8 N 5.633906 6.233857 2.970900 2.935139 2.479212 9 N 2.563329 5.673946 5.375262 4.200460 5.166616 10 N 9.356191 11.814463 12.317058 11.745378 12.724590 11 C 6.831481 6.640079 4.506280 3.998260 3.126514 12 C 6.899872 6.815667 2.996928 4.226304 3.719376 13 C 4.677566 6.148008 2.760001 2.414318 2.473593 14 C 3.359586 4.914200 2.964726 1.380186 1.915479 15 C 3.709396 3.696585 2.424023 2.484120 2.965954 16 C 3.604783 2.336946 3.596288 2.816571 3.211119 17 C 4.711638 1.342616 3.982063 4.139241 4.430406 18 C 5.631594 2.404887 3.561842 5.053243 5.374503 19 C 5.817199 3.570047 2.343147 4.847563 5.134237 20 C 5.124605 4.060439 1.354850 3.793114 4.076490 21 C 2.870460 4.867218 3.270685 2.402178 3.218897 22 C 1.744305 5.041131 4.697883 2.907151 3.875397 23 C 1.715809 6.062096 7.089174 4.511995 5.438658 24 C 2.544663 6.213672 6.695020 4.943132 5.918683 25 C 3.990986 7.240701 7.748330 6.396778 7.375035 26 C 4.709922 8.110229 9.083113 7.369407 8.333942 27 C 6.083615 9.198150 10.126034 8.699402 9.670591 28 C 6.771223 9.508096 10.017525 9.166824 10.146247 29 C 6.299667 8.784920 8.829962 8.412690 9.382809 30 C 4.983853 7.639498 7.618020 7.029384 7.998897 31 C 8.201445 10.768435 11.274454 10.593178 11.572537 32 H 7.345067 6.952750 5.482847 4.581236 3.628975 33 H 7.406053 7.247550 2.705972 4.916406 4.563233 34 H 3.021480 2.588245 4.469979 2.446531 2.848223 35 H 6.252226 2.678157 4.492717 6.023133 6.395666 36 H 3.736281 5.609746 3.081558 3.329181 4.064986 37 H 2.446261 6.670269 8.123144 5.281582 6.152406 38 H 4.436236 8.108685 9.419157 7.231157 8.163188 39 H 6.781613 9.953861 11.140017 9.495374 10.453933 40 H 7.123339 9.266944 8.971207 9.025234 9.977633 41 H 4.914179 7.224276 6.693198 6.572892 7.515217 42 H 5.278072 6.488269 2.223813 3.351359 3.508747 43 H 4.675891 6.978805 3.801703 2.605814 2.692139 6 7 8 9 10 6 N 0.000000 7 N 2.248467 0.000000 8 N 2.185105 1.355120 0.000000 9 N 8.206576 6.633242 6.149406 0.000000 10 N 15.709611 14.235739 13.659436 7.611346 0.000000 11 C 1.352896 1.319457 2.091024 7.838497 15.439744 12 C 1.319408 2.198252 1.341125 7.206694 14.606994 13 C 3.609285 2.432366 1.453141 4.883667 12.306017 14 C 4.484147 2.897045 2.443738 3.775334 11.366919 15 C 4.979661 3.819409 3.322517 3.616394 10.990352 16 C 5.604638 4.324930 4.244972 4.047964 11.164601 17 C 6.215377 5.296911 5.186277 4.846652 11.415370 18 C 6.502150 5.970122 5.560529 5.112842 11.272583 19 C 5.740315 5.445592 4.776250 5.061517 11.469714 20 C 4.828096 4.348512 3.566618 4.539946 11.489728 21 C 5.804380 4.365001 3.776246 2.407718 9.942131 22 C 7.096233 5.405884 5.046552 1.298620 8.870149 23 C 9.185663 7.243791 7.167321 2.301995 7.770078 24 C 9.315058 7.569745 7.250282 1.377210 6.861967 25 C 10.647680 8.982124 8.575846 2.457466 5.387590 26 C 11.821962 10.040989 9.745723 3.742089 4.827030 27 C 13.057809 11.340733 10.976548 4.877062 3.506120 28 C 13.242224 11.693206 11.178250 5.071642 2.591438 29 C 12.212720 10.805589 10.181421 4.217599 3.507896 30 C 10.884928 9.434395 8.844113 2.833514 4.829390 31 C 14.602451 13.098008 12.545938 6.472170 1.157152 32 H 2.148866 2.100081 3.132337 8.599337 16.209118 33 H 2.146806 3.227243 2.130213 7.349735 14.523538 34 H 5.892993 4.291776 4.494156 4.144006 11.261419 35 H 7.547252 7.053715 6.641273 5.532744 11.010126 36 H 6.066042 4.910762 4.057145 2.556252 9.688504 37 H 10.037165 8.013095 8.054370 3.344557 7.738014 38 H 11.858797 9.954151 9.801141 4.101776 5.627890 39 H 13.965469 12.177934 11.882699 5.842742 3.486023 40 H 12.534902 11.281212 10.551589 4.846775 3.489141 41 H 10.110205 8.807566 8.110655 2.452306 5.647603 42 H 3.933087 3.308079 2.067021 4.950997 12.110995 43 H 4.151841 2.772462 2.082466 5.052816 12.335254 11 12 13 14 15 11 C 0.000000 12 C 2.090358 0.000000 13 C 3.480875 2.540797 0.000000 14 C 4.075259 3.611435 1.516189 0.000000 15 C 4.744890 4.148975 2.688989 1.558898 0.000000 16 C 5.149805 5.062321 3.900248 2.590444 1.483247 17 C 5.901823 5.763771 4.991014 3.821412 2.454771 18 C 6.483466 5.911510 5.304281 4.364344 2.818378 19 C 5.934770 4.988582 4.492627 3.866169 2.424392 20 C 4.978828 3.931482 3.169191 2.667214 1.473106 21 C 5.513165 4.809183 2.595712 1.471008 1.576663 22 C 6.628496 6.181682 3.869525 2.619287 2.688896 23 C 8.499839 8.398092 6.064061 4.791378 4.901633 24 C 8.812068 8.386473 6.018180 4.834563 4.749832 25 C 10.215567 9.658818 7.290276 6.184906 5.985661 26 C 11.294903 10.883395 8.484522 7.339564 7.201061 27 C 12.588295 12.073598 9.680117 8.584393 8.375033 28 C 12.909758 12.179846 9.844030 8.843330 8.524398 29 C 11.984953 11.105857 8.841766 7.918005 7.531966 30 C 10.620618 9.803220 7.517915 6.550677 6.204360 31 C 14.307250 13.515571 11.199393 10.235812 9.881181 32 H 1.080480 3.134251 4.463490 4.898221 5.531025 33 H 3.148273 1.079843 2.883128 4.049953 4.422439 34 H 5.199454 5.469948 4.173206 2.767813 2.221642 35 H 7.550795 6.963097 6.335565 5.358780 3.802449 36 H 5.990966 4.920757 2.755679 2.180636 2.208279 37 H 9.263178 9.315322 7.004432 5.731768 5.879431 38 H 11.217372 11.001959 8.602334 7.404823 7.372917 39 H 13.435926 13.014201 10.603220 9.482683 9.311496 40 H 12.417976 11.381984 9.212296 8.390502 7.930591 41 H 9.949132 8.988200 6.788949 5.914174 5.499379 42 H 4.146583 2.668551 1.085601 2.172717 2.892311 43 H 3.889001 3.185351 1.093167 2.118547 3.548755 16 17 18 19 20 16 C 0.000000 17 C 1.343571 0.000000 18 C 2.412729 1.450762 0.000000 19 C 2.755358 2.366079 1.343540 0.000000 20 C 2.439486 2.729342 2.352153 1.328361 0.000000 21 C 2.641378 3.734558 4.061129 3.635129 2.647812 22 C 3.126536 4.171918 4.687215 4.608781 3.885846 23 C 4.788736 5.655889 6.387745 6.667917 6.161641 24 C 4.881469 5.632634 6.061161 6.220628 5.788960 25 C 6.133669 6.712629 6.953201 7.132957 6.847789 26 C 7.194827 7.751489 8.102197 8.400440 8.145455 27 C 8.400646 8.856484 9.073812 9.368439 9.202679 28 C 8.690998 9.057959 9.052181 9.245800 9.154681 29 C 7.842108 8.192952 8.044937 8.115852 8.026964 30 C 6.536140 6.986372 6.935333 6.982377 6.794952 31 C 10.052613 10.348736 10.259420 10.455570 10.431945 32 H 5.707007 6.396642 7.105660 6.703142 5.843005 33 H 5.501260 6.101840 5.996639 4.901869 3.902125 34 H 1.081336 2.107273 3.397050 3.836327 3.427460 35 H 3.303203 2.189341 1.088205 2.158261 3.323899 36 H 3.480470 4.387177 4.376248 3.699650 2.720781 37 H 5.620122 6.435906 7.255650 7.638080 7.172688 38 H 7.237229 7.858689 8.392088 8.765298 8.457147 39 H 9.255430 9.706756 9.995068 10.353335 10.194240 40 H 8.339820 8.609840 8.283946 8.264663 8.243586 41 H 5.994180 6.429372 6.234308 6.137609 5.938564 42 H 4.295632 5.226606 5.241650 4.225441 2.928552 43 H 4.685159 5.877785 6.282844 5.519285 4.196022 21 22 23 24 25 21 C 0.000000 22 C 1.477064 0.000000 23 C 3.889283 2.423917 0.000000 24 C 3.614421 2.219485 1.365060 0.000000 25 C 4.861791 3.587511 2.540062 1.474529 0.000000 26 C 6.101271 4.727524 3.027605 2.508228 1.398958 27 C 7.280474 5.975258 4.409835 3.777426 2.419824 28 C 7.444233 6.306775 5.214878 4.270545 2.796153 29 C 6.473023 5.509895 4.953584 3.761339 2.419418 30 C 5.114933 4.125818 3.772252 2.483449 1.398224 31 C 8.820001 7.723170 6.625679 5.704820 4.230439 32 H 6.346376 7.349442 9.047482 9.483803 10.918750 33 H 5.015424 6.461317 8.787903 8.612325 9.788791 34 H 2.965991 3.099674 4.347816 4.738725 6.080386 35 H 4.881350 5.317034 6.778689 6.365532 7.075767 36 H 1.084835 2.122274 4.471671 3.899746 4.927588 37 H 4.931541 3.482434 1.079465 2.207396 2.944241 38 H 6.306334 4.853393 2.728549 2.737214 2.159543 39 H 8.227313 6.870698 5.070099 4.651808 3.402506 40 H 6.926393 6.141610 5.894596 4.628744 3.402127 41 H 4.449325 3.719713 4.034739 2.670175 2.141803 42 H 2.762265 4.151338 6.480859 6.206803 7.346487 43 H 3.051566 4.063052 6.029541 6.066406 7.330748 26 27 28 29 30 26 C 0.000000 27 C 1.383356 0.000000 28 C 2.406697 1.398063 0.000000 29 C 2.781381 2.418752 1.397089 0.000000 30 C 2.407731 2.782329 2.407245 1.384326 0.000000 31 C 3.717991 2.453082 1.434287 2.453926 3.719640 32 H 11.932113 13.255033 13.654640 12.787273 11.411764 33 H 11.074124 12.194115 12.177834 11.027695 9.780528 34 H 6.999644 8.277371 8.737906 8.028178 6.703467 35 H 8.164689 9.022590 8.929303 7.949770 6.965856 36 H 6.256785 7.313867 7.289723 6.190634 4.903169 37 H 2.915373 4.251144 5.292127 5.313898 4.314411 38 H 1.083924 2.129319 3.382723 3.865230 3.396137 39 H 2.145432 1.083812 2.153345 3.400153 3.866133 40 H 3.865300 3.400236 2.152279 1.083928 2.146207 41 H 3.385042 3.864875 3.392176 2.145575 1.082611 42 H 8.623065 9.728852 9.737871 8.633011 7.370035 43 H 8.449823 9.651271 9.877565 8.945377 7.636908 31 32 33 34 35 31 C 0.000000 32 H 15.066856 0.000000 33 H 13.464869 4.163055 0.000000 34 H 10.130279 5.620635 6.060973 0.000000 35 H 10.051453 8.145015 6.992084 4.186848 0.000000 36 H 8.603483 6.919749 4.898302 3.974651 5.126239 37 H 6.632306 9.730628 9.760954 5.052917 7.591057 38 H 4.580547 11.775781 11.293280 6.882376 8.510166 39 H 2.671735 14.060148 13.175638 9.052633 9.921857 40 H 2.673092 13.268918 11.203310 8.644829 8.130590 41 H 4.596771 10.791885 8.891412 6.307660 6.311518 42 H 11.039114 5.196697 2.577461 4.781825 6.217669 43 H 11.230373 4.791586 3.555820 4.774196 7.295108 36 37 38 39 40 36 H 0.000000 37 H 5.543325 0.000000 38 H 6.620409 2.248388 0.000000 39 H 8.317614 4.700148 2.453259 0.000000 40 H 6.500455 6.335589 4.949126 4.294177 0.000000 41 H 4.084671 4.784911 4.287365 4.948686 2.478733 42 H 2.504259 7.485307 8.872167 10.704716 8.881071 43 H 3.185392 6.906227 8.511845 10.533348 9.362377 41 42 43 41 H 0.000000 42 H 6.533718 0.000000 43 H 6.986037 1.777422 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185898 0.0636863 0.0615227 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3681143843 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000428 -0.000124 0.000083 Rot= 1.000000 0.000002 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3285. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3442 1160. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3285. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2840 106. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005491 A.U. after 7 cycles NFock= 7 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 0.000006178 0.000005420 0.000011888 2 9 -0.000042878 -0.000024991 -0.000013872 3 9 -0.000032614 -0.000004696 0.000017274 4 8 -0.000004275 0.000001646 -0.000044803 5 1 -0.000005343 0.000007634 0.000046249 6 7 -0.000004326 -0.000006349 -0.000041058 7 7 -0.000000138 0.000020866 0.000008439 8 7 0.000025485 -0.000021567 -0.000041680 9 7 -0.000003900 -0.000001175 0.000004864 10 7 0.000010736 -0.000029441 -0.000058015 11 6 -0.000004540 -0.000027510 0.000004936 12 6 -0.000018220 0.000017118 0.000080384 13 6 -0.000024267 0.000009606 0.000011728 14 6 0.000049340 -0.000003633 -0.000020287 15 6 -0.000036630 -0.000005345 0.000042894 16 6 -0.000011485 0.000010313 -0.000006060 17 6 0.000063385 0.000029376 0.000016432 18 6 -0.000013709 -0.000005098 0.000003171 19 6 -0.000005874 -0.000003443 -0.000009162 20 6 0.000054950 0.000014454 -0.000023005 21 6 -0.000008976 -0.000008244 -0.000017108 22 6 0.000000729 -0.000004669 -0.000015482 23 6 -0.000005085 0.000016334 0.000005728 24 6 0.000002118 -0.000005843 -0.000002435 25 6 0.000003779 0.000015235 0.000007031 26 6 0.000003809 0.000000759 -0.000016352 27 6 -0.000003798 0.000007333 0.000013149 28 6 -0.000008361 -0.000013286 0.000000617 29 6 -0.000001136 0.000020895 0.000017001 30 6 -0.000002562 -0.000034782 -0.000012516 31 6 -0.000003704 0.000034549 0.000052696 32 1 0.000000301 -0.000000666 -0.000005530 33 1 0.000005822 0.000000771 0.000000010 34 1 -0.000000120 -0.000003126 -0.000001963 35 1 0.000008590 0.000006174 0.000001127 36 1 0.000005515 0.000003733 -0.000004401 37 1 -0.000001646 -0.000009812 -0.000004846 38 1 -0.000003585 -0.000002856 -0.000001121 39 1 -0.000000092 0.000000663 -0.000001955 40 1 -0.000000068 -0.000003928 -0.000001076 41 1 0.000002104 0.000004552 -0.000001843 42 1 0.000000071 -0.000002674 0.000000838 43 1 0.000004424 -0.000004296 -0.000001883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080384 RMS 0.000019889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065560 RMS 0.000009364 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= -7.14D-08 DEPred=-8.35D-08 R= 8.55D-01 Trust test= 8.55D-01 RLast= 2.91D-03 DXMaxT set to 2.33D-01 ITU= 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00215 0.00661 0.01075 0.01110 0.01171 Eigenvalues --- 0.01450 0.01520 0.01695 0.01747 0.01803 Eigenvalues --- 0.01848 0.01878 0.02036 0.02085 0.02115 Eigenvalues --- 0.02118 0.02171 0.02178 0.02206 0.02209 Eigenvalues --- 0.02228 0.02232 0.02235 0.02240 0.02328 Eigenvalues --- 0.02387 0.02403 0.02473 0.02522 0.02554 Eigenvalues --- 0.02580 0.02589 0.02704 0.02947 0.04412 Eigenvalues --- 0.04677 0.04721 0.05382 0.05748 0.06580 Eigenvalues --- 0.08228 0.09176 0.09243 0.11247 0.13029 Eigenvalues --- 0.13503 0.15768 0.15961 0.15988 0.15991 Eigenvalues --- 0.16000 0.16001 0.16007 0.16033 0.16101 Eigenvalues --- 0.16603 0.17403 0.17775 0.20257 0.20971 Eigenvalues --- 0.22044 0.22738 0.22964 0.23145 0.23375 Eigenvalues --- 0.23915 0.24113 0.24395 0.24605 0.24702 Eigenvalues --- 0.24987 0.25000 0.25489 0.25892 0.26293 Eigenvalues --- 0.27522 0.30193 0.30608 0.30665 0.32228 Eigenvalues --- 0.33000 0.33258 0.34323 0.34560 0.34985 Eigenvalues --- 0.35004 0.35242 0.35352 0.35389 0.35442 Eigenvalues --- 0.35473 0.35478 0.35652 0.35770 0.35825 Eigenvalues --- 0.35960 0.36020 0.36338 0.36455 0.40384 Eigenvalues --- 0.42152 0.42737 0.45687 0.46012 0.46224 Eigenvalues --- 0.47056 0.47954 0.48300 0.49084 0.49482 Eigenvalues --- 0.50125 0.51653 0.51943 0.52511 0.54549 Eigenvalues --- 0.54744 0.55491 0.58448 0.58681 0.60693 Eigenvalues --- 0.64807 0.66803 1.35733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-9.40371822D-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: 1.49052 -0.25589 -0.25708 -0.09191 0.06279 RFO-DIIS coefs: 0.05156 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040370 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29626 -0.00001 0.00005 -0.00004 0.00000 3.29626 R2 3.24241 -0.00000 0.00000 -0.00001 -0.00001 3.24240 R3 2.53718 0.00005 -0.00006 0.00009 0.00004 2.53721 R4 2.56030 -0.00004 0.00006 -0.00008 -0.00002 2.56028 R5 1.85451 -0.00005 -0.00001 -0.00007 -0.00008 1.85443 R6 2.60817 -0.00001 0.00004 -0.00002 0.00002 2.60819 R7 2.55660 0.00001 0.00002 0.00002 0.00004 2.55664 R8 2.49332 0.00005 -0.00001 0.00005 0.00004 2.49336 R9 2.56081 -0.00001 0.00005 -0.00005 0.00000 2.56081 R10 2.49341 -0.00000 -0.00002 0.00000 -0.00001 2.49340 R11 2.53436 -0.00004 0.00001 -0.00005 -0.00004 2.53432 R12 2.74604 -0.00000 -0.00004 0.00002 -0.00002 2.74602 R13 2.45404 0.00001 -0.00002 0.00001 -0.00001 2.45403 R14 2.60255 0.00000 0.00000 0.00001 0.00002 2.60257 R15 2.18670 -0.00007 -0.00002 -0.00001 -0.00003 2.18667 R16 2.04181 0.00000 0.00001 -0.00000 0.00001 2.04182 R17 2.04061 0.00000 0.00001 -0.00000 0.00001 2.04061 R18 2.86518 -0.00002 0.00000 -0.00005 -0.00005 2.86514 R19 2.05149 -0.00000 -0.00000 -0.00001 -0.00001 2.05148 R20 2.06579 0.00000 0.00001 -0.00000 0.00000 2.06579 R21 2.94589 0.00001 0.00000 0.00008 0.00009 2.94598 R22 2.77980 -0.00001 -0.00000 -0.00002 -0.00002 2.77978 R23 2.80293 -0.00000 -0.00002 -0.00000 -0.00002 2.80291 R24 2.78377 0.00001 0.00005 0.00002 0.00007 2.78384 R25 2.97946 -0.00001 -0.00007 -0.00005 -0.00012 2.97934 R26 2.53898 -0.00001 0.00001 -0.00002 -0.00001 2.53897 R27 2.04343 0.00000 0.00001 0.00000 0.00001 2.04344 R28 2.74154 -0.00000 0.00002 -0.00002 -0.00000 2.74154 R29 2.53892 0.00000 -0.00002 0.00001 -0.00001 2.53891 R30 2.05641 -0.00000 0.00000 -0.00001 -0.00000 2.05641 R31 2.51024 0.00001 -0.00007 0.00004 -0.00003 2.51021 R32 2.79125 -0.00000 0.00003 -0.00002 0.00001 2.79125 R33 2.05004 0.00000 0.00001 0.00000 0.00001 2.05005 R34 2.57959 -0.00001 -0.00000 -0.00001 -0.00002 2.57957 R35 2.03989 0.00001 0.00000 0.00001 0.00001 2.03991 R36 2.78646 -0.00000 -0.00000 -0.00000 -0.00001 2.78645 R37 2.64365 -0.00000 -0.00000 -0.00001 -0.00001 2.64364 R38 2.64226 -0.00002 -0.00000 -0.00002 -0.00002 2.64224 R39 2.61416 0.00001 0.00002 0.00000 0.00002 2.61418 R40 2.04832 0.00000 0.00000 0.00001 0.00001 2.04833 R41 2.64196 -0.00000 -0.00001 0.00000 -0.00001 2.64195 R42 2.04811 -0.00000 0.00000 -0.00001 -0.00000 2.04810 R43 2.64012 0.00000 0.00000 0.00000 0.00001 2.64012 R44 2.71041 -0.00000 -0.00001 -0.00000 -0.00001 2.71040 R45 2.61600 0.00002 0.00001 0.00001 0.00002 2.61602 R46 2.04833 -0.00000 0.00000 -0.00001 -0.00001 2.04832 R47 2.04584 0.00000 0.00000 0.00001 0.00001 2.04585 A1 1.55221 0.00001 -0.00003 0.00005 0.00002 1.55223 A2 1.87100 0.00000 -0.00001 0.00004 0.00003 1.87103 A3 1.79635 -0.00000 0.00006 -0.00005 0.00002 1.79637 A4 1.79500 0.00001 0.00007 -0.00007 0.00001 1.79501 A5 1.90648 0.00002 -0.00005 0.00009 0.00004 1.90652 A6 2.09418 0.00000 -0.00004 -0.00000 -0.00004 2.09413 A7 2.28241 -0.00002 0.00010 -0.00009 0.00000 2.28241 A8 1.95569 0.00000 0.00001 0.00001 0.00001 1.95570 A9 1.99957 -0.00001 -0.00008 0.00005 -0.00003 1.99954 A10 2.15804 0.00000 0.00003 -0.00004 -0.00001 2.15804 A11 2.12558 0.00001 0.00005 -0.00001 0.00003 2.12561 A12 1.92734 -0.00001 -0.00000 -0.00003 -0.00003 1.92730 A13 2.21087 0.00000 0.00004 -0.00001 0.00003 2.21090 A14 2.14496 0.00001 -0.00004 0.00004 0.00000 2.14496 A15 1.93301 -0.00001 -0.00005 -0.00001 -0.00006 1.93295 A16 1.88744 0.00001 0.00007 -0.00003 0.00005 1.88749 A17 1.90097 -0.00000 -0.00005 0.00001 -0.00004 1.90093 A18 1.95810 -0.00000 0.00003 -0.00000 0.00003 1.95813 A19 1.87547 0.00001 -0.00002 0.00003 0.00001 1.87548 A20 1.90819 -0.00000 0.00002 -0.00000 0.00001 1.90820 A21 1.96960 0.00000 -0.00011 0.00007 -0.00004 1.96956 A22 2.01154 -0.00001 -0.00002 -0.00001 -0.00004 2.01151 A23 2.00323 -0.00000 0.00004 -0.00008 -0.00004 2.00318 A24 2.12847 0.00001 0.00009 0.00002 0.00011 2.12857 A25 2.10601 0.00000 0.00010 -0.00002 0.00007 2.10608 A26 2.03737 0.00001 -0.00005 -0.00001 -0.00007 2.03730 A27 2.14997 -0.00001 -0.00011 -0.00000 -0.00011 2.14986 A28 1.94099 -0.00000 0.00002 -0.00001 0.00001 1.94100 A29 2.08268 0.00000 0.00007 0.00003 0.00010 2.08279 A30 2.10247 0.00000 0.00006 0.00000 0.00006 2.10253 A31 2.10248 0.00000 0.00005 0.00000 0.00005 2.10253 A32 2.08094 -0.00000 -0.00001 -0.00001 -0.00002 2.08093 A33 2.09968 -0.00000 -0.00004 0.00001 -0.00003 2.09965 A34 2.11035 -0.00002 0.00002 -0.00005 -0.00003 2.11032 A35 2.07328 0.00001 0.00005 0.00002 0.00007 2.07335 A36 2.08322 0.00001 -0.00008 0.00005 -0.00003 2.08319 A37 2.01877 -0.00001 -0.00002 -0.00002 -0.00004 2.01873 A38 2.06739 0.00001 0.00000 0.00005 0.00006 2.06745 A39 2.17816 -0.00001 0.00001 -0.00003 -0.00003 2.17813 A40 2.15310 0.00000 0.00005 0.00002 0.00007 2.15317 A41 2.05842 0.00001 -0.00003 0.00003 0.00000 2.05842 A42 2.12366 0.00000 0.00004 -0.00002 0.00002 2.12369 A43 2.09035 -0.00001 -0.00001 -0.00001 -0.00002 2.09033 A44 2.18802 -0.00000 0.00003 -0.00005 -0.00002 2.18800 A45 2.02993 -0.00001 -0.00001 -0.00004 -0.00005 2.02988 A46 2.15338 -0.00001 0.00002 -0.00001 0.00001 2.15339 A47 1.93351 -0.00000 -0.00002 -0.00000 -0.00002 1.93349 A48 1.93631 0.00001 -0.00002 0.00005 0.00003 1.93633 A49 1.98943 -0.00001 0.00001 -0.00003 -0.00002 1.98940 A50 2.19586 0.00000 0.00000 -0.00002 -0.00001 2.19585 A51 2.09766 0.00000 -0.00001 0.00005 0.00003 2.09769 A52 1.93485 -0.00000 0.00003 -0.00004 -0.00001 1.93484 A53 2.10151 -0.00001 0.00002 -0.00004 -0.00002 2.10149 A54 2.24682 0.00001 -0.00005 0.00008 0.00003 2.24685 A55 1.99252 0.00000 -0.00002 0.00002 -0.00000 1.99252 A56 2.07670 0.00000 -0.00001 0.00001 0.00000 2.07670 A57 2.21396 -0.00000 0.00003 -0.00003 -0.00000 2.21396 A58 2.12179 -0.00000 0.00002 -0.00003 -0.00000 2.12179 A59 2.08784 -0.00000 -0.00001 0.00001 -0.00000 2.08784 A60 2.07356 0.00000 -0.00001 0.00002 0.00000 2.07356 A61 2.10924 -0.00000 0.00001 -0.00001 -0.00000 2.10924 A62 2.10023 0.00000 -0.00001 0.00001 0.00001 2.10023 A63 2.07372 -0.00000 -0.00000 -0.00000 -0.00000 2.07371 A64 2.09139 -0.00000 0.00000 -0.00001 -0.00000 2.09139 A65 2.10028 -0.00000 0.00001 -0.00001 -0.00000 2.10028 A66 2.09151 0.00000 -0.00001 0.00002 0.00001 2.09152 A67 2.09165 0.00000 -0.00001 0.00002 0.00001 2.09166 A68 2.09458 0.00000 0.00000 -0.00000 0.00000 2.09458 A69 2.09696 -0.00001 0.00001 -0.00002 -0.00001 2.09695 A70 2.09218 -0.00001 0.00001 -0.00003 -0.00002 2.09216 A71 2.09104 0.00000 -0.00002 0.00003 0.00001 2.09106 A72 2.09996 0.00000 0.00001 0.00000 0.00001 2.09997 A73 2.10835 0.00000 0.00000 0.00001 0.00001 2.10836 A74 2.07411 0.00000 -0.00002 0.00002 0.00000 2.07411 A75 2.10072 -0.00000 0.00002 -0.00003 -0.00001 2.10071 A76 3.14110 -0.00001 -0.00004 -0.00006 -0.00010 3.14099 A77 3.14211 -0.00001 0.00015 -0.00029 -0.00014 3.14197 D1 0.01118 0.00000 0.00013 -0.00001 0.00012 0.01131 D2 3.12912 0.00000 0.00012 -0.00004 0.00008 3.12920 D3 -0.01017 -0.00000 -0.00013 0.00001 -0.00012 -0.01030 D4 3.13551 -0.00000 -0.00004 0.00005 0.00001 3.13552 D5 -0.80480 0.00000 0.00003 0.00025 0.00028 -0.80452 D6 1.75180 0.00001 -0.00001 0.00038 0.00037 1.75217 D7 2.97351 0.00000 -0.00004 0.00031 0.00027 2.97377 D8 -0.00868 0.00000 0.00005 0.00007 0.00012 -0.00856 D9 3.13352 -0.00000 0.00003 -0.00008 -0.00005 3.13347 D10 0.00881 -0.00000 -0.00008 0.00011 0.00003 0.00884 D11 -3.12554 -0.00000 0.00006 -0.00008 -0.00002 -3.12556 D12 0.00093 0.00000 -0.00006 0.00027 0.00021 0.00114 D13 3.12762 -0.00000 0.00006 -0.00007 -0.00001 3.12761 D14 0.00491 -0.00000 0.00000 -0.00021 -0.00021 0.00470 D15 -3.13728 -0.00000 0.00002 -0.00006 -0.00004 -3.13732 D16 -0.00647 -0.00000 0.00009 -0.00025 -0.00016 -0.00663 D17 3.12820 -0.00000 -0.00004 -0.00007 -0.00011 3.12809 D18 -3.13102 0.00000 -0.00004 0.00014 0.00010 -3.13092 D19 0.00365 0.00000 -0.00017 0.00032 0.00015 0.00380 D20 -0.88352 -0.00000 -0.00057 0.00017 -0.00039 -0.88391 D21 -3.03571 0.00000 -0.00063 0.00020 -0.00043 -3.03614 D22 1.17541 0.00000 -0.00066 0.00021 -0.00044 1.17497 D23 2.23949 -0.00001 -0.00042 -0.00025 -0.00067 2.23882 D24 0.08730 -0.00000 -0.00048 -0.00022 -0.00071 0.08659 D25 -1.98476 -0.00000 -0.00051 -0.00021 -0.00072 -1.98548 D26 -0.00891 -0.00000 -0.00009 -0.00000 -0.00009 -0.00900 D27 -3.12832 -0.00000 -0.00008 0.00003 -0.00004 -3.12836 D28 0.00078 -0.00000 -0.00002 0.00001 -0.00001 0.00078 D29 -3.13923 0.00000 0.00003 -0.00002 0.00001 -3.13922 D30 1.14147 -0.00000 -0.00001 0.00005 0.00003 1.14150 D31 -1.37080 -0.00000 0.00008 -0.00008 0.00000 -1.37080 D32 -2.67857 0.00000 0.00003 -0.00003 0.00000 -2.67857 D33 -3.03086 -0.00000 0.00007 0.00001 0.00008 -3.03078 D34 0.74006 -0.00000 0.00016 -0.00012 0.00004 0.74011 D35 -0.56771 0.00000 0.00012 -0.00007 0.00004 -0.56767 D36 -0.93295 0.00000 0.00009 0.00002 0.00012 -0.93284 D37 2.83797 -0.00000 0.00019 -0.00010 0.00008 2.83805 D38 1.53019 0.00000 0.00014 -0.00006 0.00008 1.53027 D39 -0.04610 -0.00001 -0.00007 -0.00015 -0.00022 -0.04632 D40 -2.56691 -0.00000 0.00018 -0.00011 0.00007 -2.56684 D41 2.45233 -0.00000 -0.00019 0.00001 -0.00018 2.45215 D42 -0.06848 0.00000 0.00006 0.00005 0.00011 -0.06837 D43 0.09710 0.00001 0.00008 0.00002 0.00010 0.09720 D44 2.66482 0.00000 0.00007 -0.00004 0.00002 2.66485 D45 -2.35393 0.00000 0.00009 0.00004 0.00013 -2.35380 D46 0.21379 -0.00000 0.00007 -0.00002 0.00006 0.21385 D47 -2.87585 0.00000 0.00042 0.00002 0.00044 -2.87541 D48 0.27930 0.00000 0.00038 -0.00005 0.00033 0.27963 D49 -0.28367 -0.00000 0.00015 -0.00001 0.00014 -0.28352 D50 2.87148 -0.00000 0.00012 -0.00009 0.00003 2.87151 D51 2.28776 0.00000 0.00040 0.00004 0.00044 2.28820 D52 -0.84028 0.00000 0.00036 -0.00004 0.00032 -0.83995 D53 0.07871 -0.00000 -0.00054 -0.00006 -0.00061 0.07810 D54 3.06595 -0.00000 -0.00051 -0.00005 -0.00057 3.06539 D55 -2.47182 -0.00000 -0.00028 -0.00003 -0.00031 -2.47213 D56 0.51543 -0.00000 -0.00025 -0.00001 -0.00027 0.51516 D57 1.24730 -0.00001 -0.00054 -0.00008 -0.00063 1.24667 D58 -2.04864 -0.00001 -0.00051 -0.00007 -0.00058 -2.04922 D59 -0.19928 -0.00000 -0.00014 -0.00001 -0.00015 -0.19943 D60 -2.55655 -0.00000 -0.00010 -0.00007 -0.00017 -2.55673 D61 2.31891 0.00000 0.00012 0.00004 0.00016 2.31907 D62 -0.03835 0.00000 0.00016 -0.00002 0.00014 -0.03822 D63 3.13687 -0.00000 -0.00005 -0.00007 -0.00012 3.13675 D64 -0.20024 0.00000 -0.00014 0.00005 -0.00010 -0.20034 D65 -0.01842 -0.00000 -0.00001 0.00001 -0.00001 -0.01843 D66 2.92765 0.00000 -0.00011 0.00012 0.00002 2.92767 D67 -2.83346 0.00000 0.00013 0.00002 0.00015 -2.83331 D68 0.50551 0.00000 0.00016 0.00004 0.00020 0.50572 D69 0.49949 0.00000 0.00022 -0.00009 0.00013 0.49962 D70 -2.44473 0.00000 0.00026 -0.00007 0.00019 -2.44454 D71 -0.27216 -0.00000 -0.00035 0.00008 -0.00026 -0.27242 D72 2.65790 0.00000 -0.00039 0.00007 -0.00031 2.65758 D73 2.73524 0.00000 0.00039 -0.00001 0.00038 2.73562 D74 -0.24608 0.00000 0.00037 -0.00003 0.00034 -0.24574 D75 -0.11901 -0.00000 0.00029 -0.00005 0.00023 -0.11878 D76 2.99758 -0.00000 0.00027 -0.00009 0.00018 2.99776 D77 1.21450 0.00001 0.00034 -0.00002 0.00032 1.21482 D78 -1.95209 0.00000 0.00032 -0.00006 0.00027 -1.95183 D79 -2.71248 0.00000 0.00030 0.00003 0.00032 -2.71216 D80 0.40411 0.00000 0.00028 -0.00001 0.00027 0.40438 D81 0.00766 0.00000 0.00012 -0.00001 0.00010 0.00776 D82 -3.13566 0.00000 0.00007 0.00001 0.00008 -3.13558 D83 -3.13846 -0.00000 0.00001 -0.00006 -0.00005 -3.13850 D84 0.00141 -0.00000 -0.00003 -0.00003 -0.00007 0.00135 D85 -3.10173 -0.00000 -0.00032 -0.00020 -0.00052 -3.10225 D86 0.03997 -0.00000 -0.00031 -0.00019 -0.00050 0.03946 D87 0.04166 -0.00000 -0.00027 -0.00023 -0.00050 0.04116 D88 -3.09983 -0.00000 -0.00026 -0.00022 -0.00048 -3.10031 D89 -3.13972 -0.00000 -0.00001 -0.00000 -0.00001 -3.13973 D90 0.00456 -0.00000 -0.00003 -0.00002 -0.00005 0.00452 D91 0.00177 -0.00000 -0.00002 -0.00001 -0.00003 0.00174 D92 -3.13714 -0.00000 -0.00004 -0.00003 -0.00006 -3.13720 D93 3.14028 -0.00000 0.00001 0.00000 0.00001 3.14029 D94 -0.00085 0.00000 0.00001 0.00000 0.00001 -0.00084 D95 -0.00121 0.00000 0.00001 0.00001 0.00002 -0.00119 D96 3.14084 0.00000 0.00002 0.00001 0.00003 3.14087 D97 -0.00115 0.00000 0.00001 0.00000 0.00001 -0.00113 D98 -3.14134 0.00000 -0.00000 0.00000 -0.00000 -3.14134 D99 3.13779 0.00000 0.00003 0.00002 0.00005 3.13784 D100 -0.00240 0.00000 0.00002 0.00002 0.00003 -0.00237 D101 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D102 -3.14074 0.00000 -0.00001 0.00001 -0.00000 -3.14074 D103 3.14015 0.00000 0.00001 0.00001 0.00002 3.14017 D104 -0.00054 0.00000 0.00000 0.00001 0.00001 -0.00053 D105 0.00060 -0.00000 -0.00001 -0.00001 -0.00001 0.00058 D106 -3.14158 -0.00000 -0.00001 -0.00000 -0.00001 -3.14159 D107 3.14129 -0.00000 0.00001 -0.00001 -0.00000 3.14129 D108 -0.00089 -0.00000 0.00001 -0.00000 0.00000 -0.00088 D109 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D110 3.14117 -0.00000 -0.00001 -0.00000 -0.00001 3.14116 D111 -3.14096 -0.00000 -0.00000 -0.00001 -0.00001 -3.14097 D112 0.00016 -0.00000 -0.00001 -0.00001 -0.00001 0.00015 Item Value Threshold Converged? Maximum Force 0.000066 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.002266 0.000006 NO RMS Displacement 0.000404 0.000004 NO Predicted change in Energy=-4.449787D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.679920 5.296374 7.290546 2 9 0 -1.137267 7.908079 3.756741 3 9 0 3.819861 9.713771 3.895144 4 8 0 3.132500 5.686960 4.876422 5 1 0 3.389571 5.429103 3.965149 6 7 0 5.359883 7.365376 0.981371 7 7 0 4.539156 5.973071 2.544530 8 7 0 5.011440 7.104057 3.122604 9 7 0 2.004634 7.549871 8.468197 10 7 0 -0.403106 9.353949 15.459666 11 6 0 4.768372 6.181410 1.261953 12 6 0 5.490374 7.919486 2.171678 13 6 0 4.924421 7.274277 4.563103 14 6 0 3.515495 7.001260 5.052128 15 6 0 2.373201 8.052028 4.905981 16 6 0 1.032919 7.533659 4.538659 17 6 0 0.077252 8.368380 4.096940 18 6 0 0.273494 9.800871 4.215947 19 6 0 1.550582 10.217368 4.190226 20 6 0 2.587398 9.405840 4.366110 21 6 0 3.013588 7.630206 6.283527 22 6 0 2.262351 6.939446 7.351339 23 6 0 1.046275 5.496267 8.872480 24 6 0 1.312861 6.747624 9.348301 25 6 0 0.937578 7.290913 10.666718 26 6 0 0.275731 6.509185 11.619572 27 6 0 -0.071342 7.034810 12.851222 28 6 0 0.242017 8.363320 13.153605 29 6 0 0.904081 9.153424 12.210591 30 6 0 1.246371 8.617947 10.980758 31 6 0 -0.115057 8.911999 14.429774 32 1 0 4.499033 5.453698 0.510064 33 1 0 5.910471 8.890324 2.388612 34 1 0 0.828951 6.476794 4.642268 35 1 0 -0.575512 10.418534 4.502071 36 1 0 3.614761 8.435936 6.691290 37 1 0 0.522323 4.686648 9.357507 38 1 0 0.027958 5.476257 11.403777 39 1 0 -0.583773 6.421602 13.583366 40 1 0 1.146764 10.183354 12.445622 41 1 0 1.759156 9.223167 10.243996 42 1 0 5.254956 8.279561 4.805327 43 1 0 5.585356 6.549790 5.046117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.219706 0.000000 3 F 5.968375 5.277575 0.000000 4 O 2.844387 4.941455 4.201259 0.000000 5 H 3.741495 5.165368 4.306789 0.981323 0.000000 6 N 7.591349 7.085913 4.046813 4.790588 4.066228 7 N 5.581918 6.118455 4.041581 2.738295 1.906726 8 N 5.633691 6.233393 2.971075 2.935039 2.479075 9 N 2.563309 5.674300 5.374972 4.200400 5.166541 10 N 9.356145 11.814736 12.316700 11.745312 12.724494 11 C 6.831233 6.639422 4.506765 3.998117 3.126391 12 C 6.899498 6.814556 2.996732 4.226036 3.719129 13 C 4.677374 6.147845 2.759955 2.414275 2.473455 14 C 3.359537 4.914117 2.964619 1.380197 1.915479 15 C 3.709504 3.696601 2.424048 2.484141 2.966127 16 C 3.605127 2.336941 3.596394 2.816492 3.211212 17 C 4.712206 1.342636 3.982200 4.139100 4.430370 18 C 5.632201 2.404949 3.561912 5.053158 5.374495 19 C 5.817637 3.570050 2.343142 4.847467 5.134202 20 C 5.124798 4.060511 1.354842 3.793103 4.076604 21 C 2.870458 4.867388 3.270427 2.402142 3.218865 22 C 1.744307 5.041507 4.697660 2.907077 3.875313 23 C 1.715803 6.062631 7.089006 4.511893 5.438516 24 C 2.544645 6.214124 6.694775 4.943055 5.918577 25 C 3.990965 7.241110 7.748034 6.396708 7.374934 26 C 4.709897 8.110338 9.082787 7.369345 8.333833 27 C 6.083601 9.198282 10.125692 8.699352 9.670497 28 C 6.771203 9.508455 10.017174 9.166763 10.146154 29 C 6.299652 8.785532 8.829634 8.412625 9.382727 30 C 4.983822 7.640162 7.617717 7.029302 7.998800 31 C 8.201419 10.768770 11.274079 10.593113 11.572440 32 H 7.344867 6.952178 5.483453 4.581147 3.628928 33 H 7.405605 7.246185 2.705245 4.916082 4.562944 34 H 3.021740 2.588195 4.470096 2.446427 2.848320 35 H 6.252927 2.678333 4.492701 6.023063 6.395670 36 H 3.736251 5.609990 3.081130 3.329143 4.064924 37 H 2.446248 6.670865 8.123001 5.281456 6.152226 38 H 4.436216 8.108556 9.418845 7.231109 8.163079 39 H 6.781595 9.953820 11.139660 9.495328 10.453832 40 H 7.123317 9.267704 8.970877 9.025159 9.977551 41 H 4.914148 7.225178 6.692916 6.572798 7.515124 42 H 5.277935 6.488301 2.223710 3.351336 3.508656 43 H 4.675568 6.978618 3.801642 2.605719 2.691822 6 7 8 9 10 6 N 0.000000 7 N 2.248460 0.000000 8 N 2.185081 1.355121 0.000000 9 N 8.206357 6.633244 6.149390 0.000000 10 N 15.709471 14.235765 13.659517 7.611343 0.000000 11 C 1.352918 1.319450 2.091024 7.838423 15.439696 12 C 1.319431 2.198265 1.341105 7.206465 14.606896 13 C 3.609256 2.432325 1.453129 4.883735 12.306204 14 C 4.483905 2.897085 2.443661 3.775342 11.366945 15 C 4.979389 3.819669 3.322557 3.616267 10.990139 16 C 5.604037 4.325007 4.244809 4.047933 11.164409 17 C 6.214416 5.296798 5.185947 4.846921 11.415499 18 C 6.501190 5.970055 5.560246 5.113264 11.272920 19 C 5.739459 5.445544 4.775988 5.061891 11.470076 20 C 4.827694 4.348726 3.566580 4.539973 11.489681 21 C 5.804144 4.365037 3.776199 2.407743 9.942163 22 C 7.095958 5.405843 5.046463 1.298617 8.870143 23 C 9.185335 7.243653 7.167189 2.301996 7.770034 24 C 9.314801 7.569690 7.250230 1.377220 6.861942 25 C 10.647454 8.982094 8.575834 2.457471 5.387569 26 C 11.821716 10.040946 9.745731 3.742098 4.826989 27 C 13.057597 11.340718 10.976588 4.877076 3.506060 28 C 13.242043 11.693210 11.178287 5.071643 2.591418 29 C 12.212562 10.805608 10.181445 4.217596 3.507910 30 C 10.884744 9.434392 8.844105 2.833498 4.829398 31 C 14.602279 13.098016 12.545984 6.472163 1.157138 32 H 2.148885 2.100097 3.132349 8.599293 16.209056 33 H 2.146844 3.227256 2.130200 7.349403 14.523383 34 H 5.892460 4.291837 4.494002 4.143845 11.261087 35 H 7.546258 7.053647 6.640988 5.533221 11.010538 36 H 6.065865 4.910787 4.057109 2.556368 9.688674 37 H 10.036794 8.012895 8.054195 3.344573 7.737988 38 H 11.858530 9.954094 9.801156 4.101799 5.627837 39 H 13.965243 12.177909 11.882747 5.842756 3.485944 40 H 12.534769 11.281243 10.551609 4.846761 3.489193 41 H 10.110036 8.807570 8.110623 2.452272 5.647627 42 H 3.933113 3.308091 2.067043 4.951127 12.111272 43 H 4.151889 2.772198 2.082425 5.052955 12.335598 11 12 13 14 15 11 C 0.000000 12 C 2.090405 0.000000 13 C 3.480847 2.540769 0.000000 14 C 4.075202 3.611132 1.516165 0.000000 15 C 4.744996 4.148583 2.689086 1.558944 0.000000 16 C 5.149659 5.061657 3.900214 2.590422 1.483236 17 C 5.901405 5.762814 4.990933 3.821376 2.454792 18 C 6.483093 5.910540 5.304273 4.364354 2.818398 19 C 5.934468 4.987661 4.492618 3.866149 2.424398 20 C 4.978894 3.930909 3.169234 2.667206 1.473143 21 C 5.513118 4.808893 2.595732 1.470995 1.576599 22 C 6.628377 6.181384 3.869495 2.619269 2.688848 23 C 8.499620 8.397783 6.063998 4.791362 4.901608 24 C 8.811934 8.386226 6.018210 4.834567 4.749737 25 C 10.215458 9.658611 7.290358 6.184916 5.985517 26 C 11.294756 10.883204 8.484659 7.339587 7.200837 27 C 12.588179 12.073441 9.680285 8.584428 8.374806 28 C 12.909686 12.179694 9.844168 8.843348 8.524210 29 C 11.984919 11.105695 8.841856 7.918011 7.531848 30 C 10.620563 9.803025 7.517965 6.550669 6.204267 31 C 14.307183 13.515430 11.199539 10.235824 9.880973 32 H 1.080484 3.134299 4.463472 4.898228 5.531235 33 H 3.148327 1.079846 2.883108 4.049541 4.421783 34 H 5.199309 5.469373 4.173143 2.767773 2.221624 35 H 7.550409 6.962108 6.335562 5.358793 3.802421 36 H 5.990943 4.920522 2.755693 2.180597 2.208209 37 H 9.262896 9.314983 7.004328 5.731737 5.879423 38 H 11.217190 11.001773 8.602503 7.404864 7.372660 39 H 13.435786 13.014051 10.603414 9.482722 9.311229 40 H 12.417973 11.381826 9.212358 8.390493 7.930504 41 H 9.949108 8.987985 6.788934 5.914143 5.499366 42 H 4.146624 2.668554 1.085597 2.172714 2.892475 43 H 3.888839 3.185512 1.093169 2.118534 3.548844 16 17 18 19 20 16 C 0.000000 17 C 1.343567 0.000000 18 C 2.412699 1.450760 0.000000 19 C 2.755300 2.366043 1.343534 0.000000 20 C 2.439517 2.729397 2.352180 1.328345 0.000000 21 C 2.641390 3.734720 4.061378 3.635342 2.647830 22 C 3.126622 4.172244 4.687642 4.609124 3.885917 23 C 4.788858 5.656308 6.388279 6.668330 6.161753 24 C 4.881483 5.632972 6.061655 6.221043 5.789023 25 C 6.133607 6.712904 6.953657 7.133363 6.847809 26 C 7.194596 7.751515 8.102398 8.400657 8.145374 27 C 8.400414 8.856519 9.074027 9.368680 9.202598 28 C 8.690866 9.058165 9.052583 9.246188 9.154656 29 C 7.842117 8.193368 8.045568 8.116415 8.027027 30 C 6.536198 6.986850 6.936026 6.982980 6.795049 31 C 10.052454 10.348911 10.259791 10.455940 10.431897 32 H 5.706992 6.396342 7.105397 6.702948 5.843190 33 H 5.500342 6.100594 5.995311 4.900561 3.901163 34 H 1.081342 2.107257 3.397024 3.836273 3.427493 35 H 3.303164 2.189375 1.088203 2.158237 3.323858 36 H 3.480494 4.387389 4.376577 3.699953 2.720781 37 H 5.620274 6.436366 7.256227 7.638519 7.172821 38 H 7.236899 7.858542 8.392108 8.765377 8.457016 39 H 9.255111 9.706656 9.995144 10.353472 10.194106 40 H 8.339899 8.610370 8.284711 8.265337 8.243693 41 H 5.994391 6.430066 6.235247 6.138409 5.938762 42 H 4.295705 5.226692 5.241823 4.225617 2.928700 43 H 4.685104 5.877705 6.282880 5.519337 4.196091 21 22 23 24 25 21 C 0.000000 22 C 1.477068 0.000000 23 C 3.889305 2.423938 0.000000 24 C 3.614452 2.219501 1.365052 0.000000 25 C 4.861821 3.587519 2.540051 1.474525 0.000000 26 C 6.101305 4.727535 3.027582 2.508219 1.398953 27 C 7.280516 5.975276 4.409826 3.777426 2.419827 28 C 7.444262 6.306778 5.214868 4.270540 2.796152 29 C 6.473045 5.509893 4.953585 3.761341 2.419424 30 C 5.114946 4.125804 3.772235 2.483434 1.398211 31 C 8.820020 7.723164 6.625665 5.704808 4.230431 32 H 6.346385 7.349370 9.047284 9.483690 10.918651 33 H 5.014997 6.460911 8.787524 8.611995 9.788505 34 H 2.965928 3.099636 4.347799 4.738593 6.080180 35 H 4.881598 5.317504 6.779335 6.366120 7.076322 36 H 1.084842 2.122301 4.471730 3.899853 4.927719 37 H 4.931561 3.482457 1.079472 2.207409 2.944260 38 H 6.306381 4.853420 2.728522 2.737212 2.159546 39 H 8.227355 6.870715 5.070083 4.651804 3.402505 40 H 6.926400 6.141595 5.894593 4.628739 3.402128 41 H 4.449319 3.719683 4.034729 2.670161 2.141796 42 H 2.762330 4.151358 6.480853 6.206896 7.346638 43 H 3.051634 4.063034 6.029446 6.066477 7.330911 26 27 28 29 30 26 C 0.000000 27 C 1.383367 0.000000 28 C 2.406701 1.398059 0.000000 29 C 2.781390 2.418757 1.397092 0.000000 30 C 2.407717 2.782324 2.407244 1.384337 0.000000 31 C 3.717992 2.453075 1.434280 2.453915 3.719632 32 H 11.931952 13.254902 13.654567 12.787259 11.411736 33 H 11.073876 12.193901 12.177609 11.027441 9.780235 34 H 6.999276 8.277006 8.737638 8.028045 6.703374 35 H 8.164952 9.022865 8.929798 7.950534 6.966689 36 H 6.256952 7.314046 7.289868 6.190740 4.903257 37 H 2.915371 4.251158 5.292149 5.313936 4.314429 38 H 1.083928 2.129329 3.382729 3.865243 3.396129 39 H 2.145438 1.083810 2.153345 3.400158 3.866125 40 H 3.865304 3.400239 2.152284 1.083923 2.146217 41 H 3.385034 3.864875 3.392178 2.145580 1.082616 42 H 8.623273 9.729095 9.738086 8.633174 7.370157 43 H 8.450093 9.651587 9.877829 8.945554 7.637017 31 32 33 34 35 31 C 0.000000 32 H 15.066785 0.000000 33 H 13.464659 4.163111 0.000000 34 H 10.129987 5.620617 6.060193 0.000000 35 H 10.051913 8.144736 6.990716 4.186823 0.000000 36 H 8.603622 6.919771 4.897938 3.974602 5.126574 37 H 6.632325 9.730356 9.760560 5.052932 7.591773 38 H 4.580550 11.775568 11.293052 6.881909 8.510219 39 H 2.671737 14.059977 13.175443 9.052185 9.921968 40 H 2.673087 13.268945 11.203048 8.644763 8.131516 41 H 4.596764 10.791906 8.891078 6.307709 6.312628 42 H 11.039339 5.196749 2.577449 4.781848 6.217839 43 H 11.230661 4.791377 3.556140 4.774077 7.295167 36 37 38 39 40 36 H 0.000000 37 H 5.543379 0.000000 38 H 6.620604 2.248355 0.000000 39 H 8.317808 4.700148 2.453263 0.000000 40 H 6.500524 6.335626 4.949134 4.294182 0.000000 41 H 4.084693 4.784937 4.287362 4.948684 2.478738 42 H 2.504306 7.485265 8.872405 10.704986 8.881204 43 H 3.185496 6.906062 8.512167 10.533717 9.362508 41 42 43 41 H 0.000000 42 H 6.533768 0.000000 43 H 6.986035 1.777428 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185990 0.0636870 0.0615227 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3749331362 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000588 -0.000252 0.000155 Rot= 1.000000 0.000005 0.000002 -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= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1685 196. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1876 5. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005496 A.U. after 7 cycles NFock= 7 Conv=0.50D-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 -0.000005243 0.000004566 -0.000001347 2 9 -0.000030539 -0.000014958 -0.000006687 3 9 -0.000023408 -0.000004930 0.000010067 4 8 -0.000009644 0.000015334 -0.000011304 5 1 0.000000822 -0.000002918 0.000011330 6 7 0.000001585 -0.000011069 -0.000031996 7 7 0.000025995 0.000004590 0.000013933 8 7 0.000005264 -0.000016812 -0.000030161 9 7 -0.000007950 0.000002215 0.000008429 10 7 0.000008573 -0.000014381 -0.000026799 11 6 -0.000015010 0.000012058 -0.000002526 12 6 -0.000008487 -0.000000271 0.000046681 13 6 -0.000022576 0.000010781 0.000009124 14 6 0.000031171 -0.000023388 -0.000005765 15 6 -0.000023617 0.000011138 0.000019811 16 6 -0.000007511 -0.000003042 -0.000004286 17 6 0.000048532 0.000029831 0.000010776 18 6 -0.000016999 -0.000016340 -0.000003827 19 6 -0.000004090 0.000013351 0.000000991 20 6 0.000042096 -0.000005718 -0.000011611 21 6 -0.000002933 -0.000000291 -0.000001194 22 6 0.000002730 -0.000013511 -0.000005085 23 6 0.000004464 0.000005177 0.000007972 24 6 0.000001180 0.000004294 -0.000008339 25 6 0.000001288 0.000010512 0.000003779 26 6 -0.000001398 -0.000000355 -0.000004279 27 6 -0.000000337 0.000002291 0.000002431 28 6 0.000000249 -0.000006369 -0.000002374 29 6 -0.000001036 0.000007048 0.000008716 30 6 0.000000395 -0.000015479 -0.000005674 31 6 -0.000009400 0.000018461 0.000026214 32 1 0.000001609 0.000000850 -0.000001860 33 1 0.000005166 -0.000002989 -0.000003264 34 1 0.000000524 -0.000000027 -0.000001091 35 1 0.000005435 0.000005195 -0.000000602 36 1 0.000002079 0.000001919 -0.000002707 37 1 0.000001188 -0.000005266 -0.000005149 38 1 -0.000002795 -0.000000045 -0.000000476 39 1 -0.000000805 0.000000191 -0.000000612 40 1 0.000000505 -0.000001327 -0.000000458 41 1 0.000000411 0.000002171 0.000000037 42 1 0.000000273 -0.000001529 -0.000000912 43 1 0.000002245 -0.000000960 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048532 RMS 0.000012875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035201 RMS 0.000005784 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= -5.20D-08 DEPred=-4.45D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.68D-03 DXMaxT set to 2.33D-01 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00194 0.00549 0.01066 0.01097 0.01165 Eigenvalues --- 0.01450 0.01526 0.01672 0.01758 0.01803 Eigenvalues --- 0.01848 0.01877 0.02009 0.02094 0.02117 Eigenvalues --- 0.02118 0.02171 0.02178 0.02207 0.02209 Eigenvalues --- 0.02228 0.02235 0.02240 0.02310 0.02366 Eigenvalues --- 0.02399 0.02470 0.02511 0.02548 0.02568 Eigenvalues --- 0.02580 0.02688 0.02923 0.03332 0.04364 Eigenvalues --- 0.04667 0.04794 0.05698 0.05853 0.06588 Eigenvalues --- 0.08210 0.09101 0.09228 0.11162 0.12941 Eigenvalues --- 0.13466 0.15670 0.15923 0.15985 0.15989 Eigenvalues --- 0.16000 0.16000 0.16006 0.16028 0.16068 Eigenvalues --- 0.16525 0.17699 0.17763 0.20186 0.20987 Eigenvalues --- 0.22029 0.22731 0.22938 0.23189 0.23349 Eigenvalues --- 0.23914 0.24145 0.24201 0.24587 0.24820 Eigenvalues --- 0.24996 0.25031 0.25483 0.25867 0.26578 Eigenvalues --- 0.27552 0.30232 0.30556 0.30704 0.32281 Eigenvalues --- 0.33151 0.33351 0.34338 0.34492 0.34984 Eigenvalues --- 0.35019 0.35292 0.35354 0.35382 0.35446 Eigenvalues --- 0.35459 0.35475 0.35640 0.35794 0.35905 Eigenvalues --- 0.35959 0.36017 0.36322 0.36872 0.40441 Eigenvalues --- 0.42147 0.42734 0.45487 0.46010 0.46091 Eigenvalues --- 0.47022 0.47796 0.48107 0.48949 0.49524 Eigenvalues --- 0.50157 0.51273 0.51884 0.52645 0.53542 Eigenvalues --- 0.54745 0.56272 0.57526 0.58832 0.62325 Eigenvalues --- 0.64603 0.65927 1.33227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.93154167D-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: 1.50939 -0.04976 -0.45963 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041848 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29626 -0.00001 0.00002 -0.00002 -0.00000 3.29626 R2 3.24240 -0.00000 -0.00001 -0.00000 -0.00001 3.24239 R3 2.53721 0.00004 -0.00001 0.00006 0.00005 2.53727 R4 2.56028 -0.00003 0.00002 -0.00005 -0.00003 2.56025 R5 1.85443 -0.00001 -0.00005 -0.00001 -0.00006 1.85437 R6 2.60819 -0.00001 0.00003 -0.00003 0.00000 2.60820 R7 2.55664 -0.00000 0.00003 -0.00001 0.00002 2.55667 R8 2.49336 0.00003 0.00002 0.00003 0.00005 2.49341 R9 2.56081 -0.00002 0.00002 -0.00004 -0.00002 2.56079 R10 2.49340 0.00001 -0.00002 0.00001 -0.00000 2.49340 R11 2.53432 -0.00002 -0.00001 -0.00002 -0.00004 2.53428 R12 2.74602 0.00001 -0.00003 0.00003 0.00000 2.74602 R13 2.45403 0.00001 -0.00001 0.00001 0.00000 2.45403 R14 2.60257 -0.00001 0.00002 -0.00001 0.00000 2.60257 R15 2.18667 -0.00003 -0.00001 -0.00001 -0.00002 2.18665 R16 2.04182 0.00000 0.00001 -0.00000 0.00000 2.04182 R17 2.04061 -0.00000 0.00001 -0.00000 0.00000 2.04061 R18 2.86514 -0.00000 -0.00002 -0.00002 -0.00003 2.86510 R19 2.05148 -0.00000 -0.00001 -0.00000 -0.00001 2.05147 R20 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R21 2.94598 0.00001 0.00006 0.00005 0.00011 2.94609 R22 2.77978 0.00000 -0.00002 0.00002 -0.00001 2.77977 R23 2.80291 -0.00000 -0.00002 -0.00001 -0.00003 2.80288 R24 2.78384 0.00000 0.00006 -0.00002 0.00004 2.78388 R25 2.97934 -0.00000 -0.00011 -0.00000 -0.00011 2.97923 R26 2.53897 -0.00001 0.00000 -0.00001 -0.00001 2.53897 R27 2.04344 0.00000 0.00001 -0.00000 0.00001 2.04345 R28 2.74154 -0.00001 0.00001 -0.00003 -0.00003 2.74151 R29 2.53891 0.00001 -0.00002 0.00002 0.00001 2.53892 R30 2.05641 -0.00000 -0.00000 -0.00000 -0.00000 2.05640 R31 2.51021 0.00001 -0.00005 0.00004 -0.00000 2.51020 R32 2.79125 0.00000 0.00001 -0.00000 0.00001 2.79127 R33 2.05005 0.00000 0.00001 0.00000 0.00001 2.05006 R34 2.57957 0.00000 -0.00001 0.00000 -0.00001 2.57957 R35 2.03991 0.00000 0.00001 -0.00000 0.00001 2.03991 R36 2.78645 0.00000 -0.00001 0.00001 0.00000 2.78645 R37 2.64364 0.00000 -0.00001 0.00000 -0.00000 2.64363 R38 2.64224 -0.00001 -0.00001 -0.00001 -0.00002 2.64221 R39 2.61418 0.00000 0.00002 -0.00000 0.00001 2.61420 R40 2.04833 0.00000 0.00000 -0.00000 0.00000 2.04833 R41 2.64195 -0.00000 -0.00001 -0.00000 -0.00001 2.64194 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.64012 -0.00000 0.00001 -0.00000 0.00000 2.64012 R44 2.71040 0.00000 -0.00001 0.00001 -0.00001 2.71039 R45 2.61602 0.00001 0.00001 0.00001 0.00002 2.61604 R46 2.04832 -0.00000 -0.00000 -0.00000 -0.00001 2.04831 R47 2.04585 0.00000 0.00001 0.00000 0.00001 2.04585 A1 1.55223 -0.00000 0.00000 0.00000 0.00000 1.55224 A2 1.87103 0.00001 0.00001 0.00005 0.00005 1.87108 A3 1.79637 -0.00001 0.00004 -0.00004 -0.00001 1.79636 A4 1.79501 0.00000 0.00004 -0.00002 0.00001 1.79502 A5 1.90652 0.00000 -0.00000 0.00002 0.00002 1.90653 A6 2.09413 0.00001 -0.00004 0.00003 -0.00001 2.09412 A7 2.28241 -0.00001 0.00004 -0.00006 -0.00001 2.28240 A8 1.95570 -0.00000 0.00001 -0.00000 0.00001 1.95571 A9 1.99954 0.00000 -0.00005 0.00003 -0.00001 1.99952 A10 2.15804 -0.00000 0.00001 -0.00003 -0.00002 2.15802 A11 2.12561 0.00000 0.00004 -0.00001 0.00003 2.12564 A12 1.92730 0.00000 -0.00002 0.00001 -0.00001 1.92730 A13 2.21090 -0.00001 0.00004 -0.00004 -0.00000 2.21090 A14 2.14496 0.00000 -0.00002 0.00002 0.00001 2.14497 A15 1.93295 0.00002 -0.00004 0.00005 0.00002 1.93297 A16 1.88749 -0.00001 0.00006 -0.00003 0.00002 1.88751 A17 1.90093 -0.00001 -0.00005 0.00000 -0.00005 1.90088 A18 1.95813 -0.00001 0.00003 -0.00003 0.00000 1.95813 A19 1.87548 -0.00000 -0.00002 0.00002 0.00001 1.87548 A20 1.90820 0.00000 0.00001 -0.00001 -0.00000 1.90820 A21 1.96956 0.00001 -0.00007 0.00007 0.00000 1.96956 A22 2.01151 -0.00001 -0.00002 -0.00005 -0.00007 2.01144 A23 2.00318 -0.00000 -0.00003 0.00002 -0.00001 2.00318 A24 2.12857 0.00000 0.00010 -0.00004 0.00007 2.12864 A25 2.10608 -0.00000 0.00009 -0.00004 0.00005 2.10613 A26 2.03730 0.00000 -0.00007 -0.00001 -0.00008 2.03723 A27 2.14986 -0.00000 -0.00010 -0.00001 -0.00012 2.14974 A28 1.94100 0.00000 0.00002 0.00000 0.00002 1.94102 A29 2.08279 0.00000 0.00009 0.00002 0.00010 2.08289 A30 2.10253 -0.00000 0.00006 0.00001 0.00006 2.10259 A31 2.10253 -0.00000 0.00005 -0.00002 0.00003 2.10256 A32 2.08093 0.00000 -0.00002 0.00001 -0.00001 2.08091 A33 2.09965 0.00000 -0.00003 0.00002 -0.00002 2.09963 A34 2.11032 -0.00001 -0.00001 -0.00004 -0.00004 2.11028 A35 2.07335 0.00000 0.00006 -0.00001 0.00005 2.07340 A36 2.08319 0.00001 -0.00006 0.00005 -0.00001 2.08318 A37 2.01873 -0.00000 -0.00003 0.00001 -0.00002 2.01871 A38 2.06745 0.00001 0.00003 0.00002 0.00006 2.06751 A39 2.17813 -0.00000 -0.00001 -0.00003 -0.00005 2.17809 A40 2.15317 -0.00000 0.00006 -0.00003 0.00003 2.15320 A41 2.05842 0.00000 -0.00002 0.00001 -0.00001 2.05842 A42 2.12369 -0.00000 0.00003 -0.00002 0.00002 2.12370 A43 2.09033 -0.00000 -0.00001 0.00001 0.00000 2.09033 A44 2.18800 0.00000 -0.00000 0.00002 0.00002 2.18802 A45 2.02988 -0.00000 -0.00004 -0.00002 -0.00005 2.02983 A46 2.15339 -0.00000 0.00001 -0.00001 -0.00001 2.15338 A47 1.93349 -0.00000 -0.00002 -0.00002 -0.00004 1.93345 A48 1.93633 0.00000 0.00001 0.00000 0.00002 1.93635 A49 1.98940 0.00000 -0.00001 0.00000 -0.00001 1.98939 A50 2.19585 0.00000 -0.00001 0.00002 0.00000 2.19585 A51 2.09769 -0.00000 0.00003 -0.00002 0.00001 2.09770 A52 1.93484 0.00000 0.00000 -0.00000 0.00000 1.93484 A53 2.10149 -0.00001 0.00000 -0.00004 -0.00004 2.10145 A54 2.24685 0.00001 -0.00001 0.00004 0.00004 2.24688 A55 1.99252 -0.00000 -0.00001 -0.00000 -0.00001 1.99252 A56 2.07670 -0.00000 -0.00000 0.00000 -0.00000 2.07670 A57 2.21396 0.00000 0.00001 -0.00000 0.00001 2.21396 A58 2.12179 -0.00000 0.00001 -0.00001 -0.00000 2.12178 A59 2.08784 0.00000 -0.00000 0.00001 0.00000 2.08784 A60 2.07356 0.00000 -0.00000 0.00000 0.00000 2.07357 A61 2.10924 -0.00000 0.00000 -0.00000 -0.00000 2.10923 A62 2.10023 0.00000 0.00000 0.00001 0.00001 2.10024 A63 2.07371 -0.00000 -0.00000 -0.00000 -0.00001 2.07371 A64 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09138 A65 2.10028 -0.00000 -0.00000 -0.00000 -0.00000 2.10027 A66 2.09152 0.00000 0.00000 0.00000 0.00001 2.09153 A67 2.09166 0.00000 0.00000 0.00001 0.00001 2.09167 A68 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A69 2.09695 -0.00000 -0.00000 -0.00001 -0.00001 2.09694 A70 2.09216 -0.00000 -0.00001 -0.00001 -0.00002 2.09215 A71 2.09106 0.00000 0.00000 0.00001 0.00001 2.09107 A72 2.09997 0.00000 0.00001 -0.00000 0.00000 2.09997 A73 2.10836 0.00000 0.00001 0.00000 0.00001 2.10837 A74 2.07411 0.00000 -0.00001 0.00001 0.00000 2.07412 A75 2.10071 -0.00000 -0.00000 -0.00002 -0.00002 2.10069 A76 3.14099 -0.00000 -0.00004 -0.00002 -0.00006 3.14093 A77 3.14197 0.00000 0.00024 -0.00013 0.00011 3.14208 D1 0.01131 -0.00000 0.00006 -0.00005 0.00001 0.01132 D2 3.12920 -0.00000 0.00004 -0.00002 0.00003 3.12923 D3 -0.01030 0.00000 -0.00006 0.00006 -0.00001 -0.01030 D4 3.13552 0.00000 0.00001 0.00005 0.00006 3.13558 D5 -0.80452 0.00000 0.00016 0.00015 0.00031 -0.80421 D6 1.75217 0.00001 0.00021 0.00012 0.00033 1.75250 D7 2.97377 -0.00000 0.00014 0.00009 0.00022 2.97400 D8 -0.00856 -0.00001 0.00007 -0.00018 -0.00011 -0.00867 D9 3.13347 0.00000 -0.00003 0.00011 0.00008 3.13355 D10 0.00884 -0.00000 0.00002 -0.00006 -0.00004 0.00880 D11 -3.12556 0.00000 0.00001 0.00004 0.00005 -3.12551 D12 0.00114 -0.00001 0.00014 -0.00035 -0.00021 0.00093 D13 3.12761 -0.00001 0.00006 -0.00037 -0.00032 3.12729 D14 0.00470 0.00001 -0.00013 0.00033 0.00020 0.00490 D15 -3.13732 0.00000 -0.00003 0.00005 0.00002 -3.13730 D16 -0.00663 0.00001 -0.00010 0.00026 0.00016 -0.00647 D17 3.12809 0.00000 -0.00009 0.00017 0.00008 3.12817 D18 -3.13092 0.00001 -0.00001 0.00029 0.00028 -3.13064 D19 0.00380 0.00000 0.00001 0.00020 0.00020 0.00400 D20 -0.88391 -0.00000 -0.00048 -0.00003 -0.00050 -0.88441 D21 -3.03614 -0.00000 -0.00053 0.00000 -0.00053 -3.03667 D22 1.17497 0.00000 -0.00055 0.00004 -0.00051 1.17446 D23 2.23882 -0.00000 -0.00058 -0.00006 -0.00063 2.23819 D24 0.08659 -0.00000 -0.00063 -0.00003 -0.00066 0.08593 D25 -1.98548 0.00000 -0.00065 0.00001 -0.00064 -1.98613 D26 -0.00900 0.00000 -0.00005 0.00003 -0.00001 -0.00902 D27 -3.12836 0.00000 -0.00003 -0.00000 -0.00003 -3.12839 D28 0.00078 0.00000 -0.00000 0.00001 0.00001 0.00078 D29 -3.13922 -0.00000 0.00000 -0.00001 -0.00001 -3.13923 D30 1.14150 -0.00000 0.00005 -0.00014 -0.00009 1.14141 D31 -1.37080 -0.00000 0.00005 -0.00010 -0.00006 -1.37085 D32 -2.67857 0.00000 0.00002 -0.00005 -0.00003 -2.67860 D33 -3.03078 -0.00000 0.00012 -0.00017 -0.00005 -3.03083 D34 0.74011 -0.00000 0.00011 -0.00013 -0.00002 0.74009 D35 -0.56767 0.00000 0.00009 -0.00008 0.00001 -0.56765 D36 -0.93284 -0.00000 0.00014 -0.00019 -0.00005 -0.93289 D37 2.83805 -0.00000 0.00013 -0.00015 -0.00002 2.83803 D38 1.53027 0.00000 0.00011 -0.00010 0.00002 1.53029 D39 -0.04632 -0.00000 -0.00018 0.00001 -0.00017 -0.04649 D40 -2.56684 -0.00000 0.00008 0.00005 0.00014 -2.56670 D41 2.45215 0.00000 -0.00019 0.00002 -0.00018 2.45197 D42 -0.06837 0.00000 0.00007 0.00006 0.00013 -0.06824 D43 0.09720 0.00000 0.00007 0.00006 0.00013 0.09733 D44 2.66485 0.00000 0.00002 0.00008 0.00009 2.66494 D45 -2.35380 -0.00000 0.00011 -0.00005 0.00006 -2.35374 D46 0.21385 -0.00000 0.00006 -0.00003 0.00002 0.21387 D47 -2.87541 0.00000 0.00045 0.00002 0.00046 -2.87495 D48 0.27963 0.00000 0.00037 0.00000 0.00037 0.27999 D49 -0.28352 -0.00000 0.00017 -0.00002 0.00015 -0.28338 D50 2.87151 -0.00000 0.00009 -0.00004 0.00005 2.87156 D51 2.28820 0.00000 0.00044 0.00002 0.00046 2.28866 D52 -0.83995 -0.00000 0.00036 0.00000 0.00037 -0.83959 D53 0.07810 -0.00000 -0.00062 0.00001 -0.00061 0.07749 D54 3.06539 -0.00000 -0.00057 0.00002 -0.00055 3.06483 D55 -2.47213 0.00000 -0.00034 0.00006 -0.00029 -2.47242 D56 0.51516 0.00000 -0.00029 0.00006 -0.00023 0.51493 D57 1.24667 -0.00000 -0.00063 0.00001 -0.00062 1.24605 D58 -2.04922 -0.00000 -0.00058 0.00001 -0.00057 -2.04979 D59 -0.19943 -0.00000 -0.00015 -0.00006 -0.00021 -0.19964 D60 -2.55673 -0.00000 -0.00015 -0.00003 -0.00019 -2.55691 D61 2.31907 0.00000 0.00014 -0.00002 0.00013 2.31920 D62 -0.03822 0.00000 0.00013 0.00001 0.00015 -0.03807 D63 3.13675 0.00000 -0.00010 0.00004 -0.00006 3.13669 D64 -0.20034 -0.00000 -0.00012 0.00003 -0.00010 -0.20043 D65 -0.01843 0.00000 -0.00002 0.00006 0.00003 -0.01840 D66 2.92767 -0.00000 -0.00004 0.00004 0.00000 2.92767 D67 -2.83331 -0.00000 0.00014 -0.00009 0.00005 -2.83325 D68 0.50572 -0.00000 0.00019 -0.00009 0.00010 0.50582 D69 0.49962 -0.00000 0.00017 -0.00007 0.00010 0.49972 D70 -2.44454 0.00000 0.00022 -0.00007 0.00015 -2.44439 D71 -0.27242 0.00000 -0.00030 0.00012 -0.00018 -0.27261 D72 2.65758 0.00000 -0.00035 0.00013 -0.00022 2.65736 D73 2.73562 -0.00000 0.00042 -0.00010 0.00032 2.73594 D74 -0.24574 -0.00000 0.00037 -0.00011 0.00026 -0.24548 D75 -0.11878 -0.00000 0.00026 -0.00006 0.00019 -0.11859 D76 2.99776 -0.00000 0.00024 -0.00003 0.00021 2.99797 D77 1.21482 0.00000 0.00033 -0.00003 0.00029 1.21511 D78 -1.95183 0.00000 0.00031 0.00000 0.00031 -1.95152 D79 -2.71216 -0.00000 0.00032 -0.00007 0.00025 -2.71191 D80 0.40438 0.00000 0.00030 -0.00003 0.00027 0.40465 D81 0.00776 -0.00000 0.00005 -0.00005 0.00000 0.00776 D82 -3.13558 -0.00000 0.00004 -0.00003 0.00002 -3.13556 D83 -3.13850 -0.00000 -0.00003 -0.00004 -0.00007 -3.13858 D84 0.00135 -0.00000 -0.00004 -0.00001 -0.00006 0.00129 D85 -3.10225 -0.00000 -0.00043 -0.00018 -0.00061 -3.10286 D86 0.03946 -0.00000 -0.00042 -0.00018 -0.00060 0.03886 D87 0.04116 -0.00000 -0.00042 -0.00020 -0.00063 0.04053 D88 -3.10031 -0.00000 -0.00041 -0.00021 -0.00062 -3.10093 D89 -3.13973 -0.00000 -0.00001 -0.00001 -0.00003 -3.13976 D90 0.00452 -0.00000 -0.00004 -0.00003 -0.00007 0.00445 D91 0.00174 -0.00000 -0.00003 -0.00001 -0.00003 0.00170 D92 -3.13720 -0.00000 -0.00005 -0.00002 -0.00007 -3.13727 D93 3.14029 0.00000 0.00001 0.00001 0.00002 3.14031 D94 -0.00084 0.00000 0.00001 0.00001 0.00003 -0.00082 D95 -0.00119 0.00000 0.00002 0.00001 0.00003 -0.00116 D96 3.14087 0.00000 0.00002 0.00001 0.00003 3.14090 D97 -0.00113 0.00000 0.00002 0.00000 0.00002 -0.00112 D98 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D99 3.13784 0.00000 0.00004 0.00002 0.00006 3.13790 D100 -0.00237 0.00000 0.00003 0.00001 0.00004 -0.00233 D101 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00004 D102 -3.14074 -0.00000 -0.00002 0.00000 -0.00001 -3.14076 D103 3.14017 0.00000 0.00002 0.00001 0.00002 3.14020 D104 -0.00053 0.00000 0.00000 0.00001 0.00001 -0.00052 D105 0.00058 0.00000 -0.00000 -0.00001 -0.00001 0.00057 D106 -3.14159 -0.00000 -0.00000 -0.00000 -0.00001 -3.14159 D107 3.14129 0.00000 0.00001 -0.00000 0.00001 3.14129 D108 -0.00088 0.00000 0.00001 -0.00000 0.00001 -0.00087 D109 0.00004 -0.00000 -0.00001 -0.00000 -0.00001 0.00004 D110 3.14116 -0.00000 -0.00001 -0.00000 -0.00001 3.14115 D111 -3.14097 -0.00000 -0.00001 -0.00000 -0.00001 -3.14098 D112 0.00015 -0.00000 -0.00001 -0.00000 -0.00001 0.00013 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002043 0.000006 NO RMS Displacement 0.000418 0.000004 NO Predicted change in Energy=-3.116173D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.680441 5.296197 7.290814 2 9 0 -1.137043 7.907796 3.756362 3 9 0 3.820077 9.713882 3.895758 4 8 0 3.132483 5.687030 4.876378 5 1 0 3.389680 5.429114 3.965191 6 7 0 5.359040 7.365681 0.981209 7 7 0 4.539549 5.972853 2.544548 8 7 0 5.011374 7.104067 3.122531 9 7 0 2.004724 7.549843 8.468280 10 7 0 -0.403356 9.353981 15.459612 11 6 0 4.768129 6.181428 1.261897 12 6 0 5.489682 7.919759 2.171544 13 6 0 4.924452 7.274269 4.563040 14 6 0 3.515573 7.001293 5.052169 15 6 0 2.373209 8.052099 4.906232 16 6 0 1.032999 7.533671 4.538796 17 6 0 0.077398 8.368271 4.096721 18 6 0 0.273559 9.800774 4.215541 19 6 0 1.550644 10.217298 4.189928 20 6 0 2.587472 9.405887 4.366267 21 6 0 3.013728 7.630179 6.283620 22 6 0 2.262588 6.939374 7.351480 23 6 0 1.046691 5.496121 8.872699 24 6 0 1.313044 6.747558 9.348426 25 6 0 0.937631 7.290896 10.666787 26 6 0 0.275234 6.509353 11.619405 27 6 0 -0.071928 7.035013 12.851024 28 6 0 0.241880 8.363373 13.153589 29 6 0 0.904474 9.153304 12.210802 30 6 0 1.246849 8.617777 10.981003 31 6 0 -0.115292 8.912096 14.429709 32 1 0 4.498926 5.453636 0.510033 33 1 0 5.909390 8.890778 2.388419 34 1 0 0.829038 6.476813 4.642529 35 1 0 -0.575463 10.418487 4.501501 36 1 0 3.614957 8.435896 6.691343 37 1 0 0.522910 4.686407 9.357761 38 1 0 0.027055 5.476554 11.403451 39 1 0 -0.584789 6.421947 13.582983 40 1 0 1.147500 10.183118 12.445967 41 1 0 1.760036 9.222868 10.244410 42 1 0 5.255050 8.279523 4.805282 43 1 0 5.585405 6.549733 5.045958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220251 0.000000 3 F 5.968283 5.277728 0.000000 4 O 2.844412 4.941162 4.201183 0.000000 5 H 3.741515 5.165142 4.306890 0.981291 0.000000 6 N 7.591178 7.084804 4.046857 4.790383 4.066057 7 N 5.582061 6.118512 4.042117 2.738423 1.906850 8 N 5.633657 6.233037 2.971229 2.934996 2.478999 9 N 2.563300 5.674593 5.374619 4.200437 5.166566 10 N 9.356125 11.815067 12.316235 11.745362 12.724520 11 C 6.831200 6.638807 4.507134 3.998029 3.126323 12 C 6.899298 6.813609 2.996560 4.225824 3.718937 13 C 4.677299 6.147666 2.759823 2.414262 2.473368 14 C 3.359554 4.914031 2.964481 1.380199 1.915494 15 C 3.709604 3.696606 2.424047 2.484138 2.966281 16 C 3.605423 2.336933 3.596474 2.816359 3.211250 17 C 4.712708 1.342664 3.982299 4.138896 4.430255 18 C 5.632747 2.404996 3.561966 5.053023 5.374411 19 C 5.818039 3.570076 2.343137 4.847345 5.134127 20 C 5.124963 4.060575 1.354826 3.793040 4.076656 21 C 2.870465 4.867546 3.270153 2.402137 3.218873 22 C 1.744307 5.041845 4.697413 2.907098 3.875329 23 C 1.715800 6.063149 7.088803 4.511935 5.438540 24 C 2.544641 6.214520 6.694467 4.943106 5.918609 25 C 3.990963 7.241464 7.747657 6.396765 7.374969 26 C 4.709889 8.110340 9.082382 7.369431 8.333888 27 C 6.083602 9.198320 10.125258 8.699442 9.670557 28 C 6.771200 9.508777 10.016726 9.166821 10.146190 29 C 6.299657 8.786161 8.829210 8.412660 9.382746 30 C 4.983813 7.640841 7.617325 7.029320 7.998807 31 C 8.201414 10.769072 11.273603 10.593168 11.572472 32 H 7.344906 6.951669 5.483946 4.581114 3.628932 33 H 7.405303 7.244980 2.704588 4.915807 4.562705 34 H 3.021946 2.588142 4.470190 2.446283 2.848393 35 H 6.253577 2.678464 4.492680 6.022963 6.395610 36 H 3.736232 5.610214 3.080685 3.329135 4.064897 37 H 2.446219 6.671467 8.122826 5.281469 6.152218 38 H 4.436214 8.108269 9.418462 7.231228 8.163161 39 H 6.781591 9.953653 11.139211 9.495430 10.453901 40 H 7.123316 9.268520 8.970448 9.025167 9.977549 41 H 4.914144 7.226150 6.692552 6.572787 7.515111 42 H 5.277873 6.488241 2.223458 3.351323 3.508589 43 H 4.675412 6.978445 3.801471 2.605732 2.691664 6 7 8 9 10 6 N 0.000000 7 N 2.248459 0.000000 8 N 2.185080 1.355112 0.000000 9 N 8.206192 6.633463 6.149446 0.000000 10 N 15.709319 14.235983 13.659611 7.611339 0.000000 11 C 1.352929 1.319449 2.091026 7.838426 15.439704 12 C 1.319457 2.198256 1.341085 7.206292 14.606766 13 C 3.609257 2.432313 1.453131 4.883815 12.306340 14 C 4.483733 2.897305 2.443661 3.775366 11.366971 15 C 4.979172 3.820189 3.322689 3.616107 10.989907 16 C 5.603506 4.325398 4.244742 4.047883 11.164267 17 C 6.213481 5.296986 5.185689 4.847158 11.415693 18 C 6.500207 5.970248 5.560017 5.113650 11.273286 19 C 5.738595 5.445745 4.775792 5.062193 11.470362 20 C 4.827281 4.349136 3.566588 4.539935 11.489563 21 C 5.803965 4.365263 3.776224 2.407755 9.942172 22 C 7.095781 5.406044 5.046480 1.298618 8.870140 23 C 9.185163 7.243813 7.167191 2.301990 7.770016 24 C 9.314638 7.569891 7.250276 1.377222 6.861928 25 C 10.647294 8.982305 8.575901 2.457473 5.387554 26 C 11.821574 10.041178 9.745849 3.742105 4.826964 27 C 13.057460 11.340959 10.976716 4.877087 3.506022 28 C 13.241886 11.693429 11.178373 5.071643 2.591405 29 C 12.212392 10.805808 10.181486 4.217595 3.507914 30 C 10.884564 9.434578 8.844124 2.833484 4.829401 31 C 14.602118 13.098234 12.546072 6.472158 1.157128 32 H 2.148888 2.100117 3.132359 8.599350 16.209102 33 H 2.146869 3.227248 2.130186 7.349098 14.523134 34 H 5.892051 4.292247 4.493971 4.143670 11.260825 35 H 7.545224 7.053841 6.640759 5.533699 11.011039 36 H 6.065708 4.910943 4.057113 2.556451 9.688770 37 H 10.036597 8.013002 8.054159 3.344580 7.738010 38 H 11.858414 9.954349 9.801319 4.101821 5.627801 39 H 13.965116 12.178160 11.882903 5.842766 3.485896 40 H 12.534580 11.281419 10.551613 4.846748 3.489223 41 H 10.109840 8.807733 8.110590 2.452248 5.647636 42 H 3.933123 3.308109 2.067057 4.951223 12.111432 43 H 4.152012 2.771941 2.082395 5.053096 12.335852 11 12 13 14 15 11 C 0.000000 12 C 2.090429 0.000000 13 C 3.480846 2.540747 0.000000 14 C 4.075197 3.610911 1.516147 0.000000 15 C 4.745126 4.148304 2.689170 1.559002 0.000000 16 C 5.149546 5.061123 3.900164 2.590396 1.483220 17 C 5.900972 5.761969 4.990814 3.821330 2.454796 18 C 6.482657 5.909659 5.304223 4.364366 2.818412 19 C 5.934123 4.986840 4.492573 3.866147 2.424415 20 C 4.978907 3.930420 3.169225 2.667191 1.473164 21 C 5.513121 4.808676 2.595753 1.470993 1.576540 22 C 6.628367 6.181183 3.869506 2.619283 2.688798 23 C 8.499591 8.397599 6.063992 4.791386 4.901586 24 C 8.811928 8.386059 6.018273 4.834599 4.749618 25 C 10.215458 9.658456 7.290455 6.184949 5.985341 26 C 11.294761 10.883097 8.484846 7.339646 7.200574 27 C 12.588194 12.073341 9.680482 8.584489 8.374538 28 C 12.909692 12.179553 9.844295 8.843378 8.523987 29 C 11.984923 11.105514 8.841903 7.918019 7.531705 30 C 10.620557 9.802827 7.517980 6.550664 6.204154 31 C 14.307187 13.515290 11.199671 10.235849 9.880731 32 H 1.080487 3.134323 4.463479 4.898288 5.531478 33 H 3.148350 1.079846 2.883086 4.049207 4.421237 34 H 5.199265 5.468954 4.173089 2.767735 2.221606 35 H 7.549946 6.961202 6.335532 5.358827 3.802403 36 H 5.990936 4.920322 2.755690 2.180563 2.208135 37 H 9.262828 9.314778 7.004281 5.731741 5.879422 38 H 11.217207 11.001711 8.602761 7.404956 7.372363 39 H 13.435801 13.013976 10.603658 9.482796 9.310917 40 H 12.417967 11.381612 9.212345 8.390473 7.930398 41 H 9.949096 8.987742 6.788853 5.914108 5.499348 42 H 4.146646 2.668530 1.085593 2.172695 2.892563 43 H 3.888793 3.185654 1.093171 2.118525 3.548920 16 17 18 19 20 16 C 0.000000 17 C 1.343563 0.000000 18 C 2.412675 1.450745 0.000000 19 C 2.755272 2.366018 1.343538 0.000000 20 C 2.439539 2.729428 2.352201 1.328343 0.000000 21 C 2.641403 3.734882 4.061645 3.635566 2.647844 22 C 3.126702 4.172560 4.688066 4.609454 3.885967 23 C 4.788999 5.656744 6.388810 6.668721 6.161836 24 C 4.881489 5.633288 6.062109 6.221387 5.789024 25 C 6.133539 6.713159 6.954067 7.133675 6.847753 26 C 7.194335 7.751484 8.102510 8.400754 8.145206 27 C 8.400158 8.856506 9.074159 9.368792 9.202422 28 C 8.690738 9.058362 9.052945 9.246465 9.154544 29 C 7.842155 8.193817 8.046208 8.116898 8.027018 30 C 6.536286 6.987360 6.936732 6.983513 6.795081 31 C 10.052302 10.349082 10.260125 10.456195 10.431761 32 H 5.707024 6.396041 7.105077 6.702721 5.843328 33 H 5.499550 6.099462 5.994085 4.899362 3.900302 34 H 1.081346 2.107246 3.396998 3.836247 3.427520 35 H 3.303136 2.189397 1.088201 2.158215 3.323825 36 H 3.480513 4.387592 4.376920 3.700251 2.720770 37 H 5.620456 6.436859 7.256814 7.638946 7.172931 38 H 7.236514 7.858299 8.392002 8.765324 8.456794 39 H 9.254755 9.706485 9.995109 10.353466 10.193871 40 H 8.340026 8.610964 8.285522 8.265947 8.243735 41 H 5.994664 6.430839 6.236253 6.139177 5.938916 42 H 4.295699 5.226664 5.241875 4.225666 2.928720 43 H 4.685056 5.877608 6.282879 5.519340 4.196094 21 22 23 24 25 21 C 0.000000 22 C 1.477075 0.000000 23 C 3.889315 2.423941 0.000000 24 C 3.614469 2.219509 1.365048 0.000000 25 C 4.861835 3.587525 2.540052 1.474526 0.000000 26 C 6.101328 4.727544 3.027570 2.508214 1.398950 27 C 7.280542 5.975290 4.409826 3.777429 2.419830 28 C 7.444272 6.306781 5.214870 4.270540 2.796151 29 C 6.473047 5.509897 4.953599 3.761348 2.419431 30 C 5.114940 4.125796 3.772233 2.483426 1.398199 31 C 8.820025 7.723164 6.625665 5.704805 4.230427 32 H 6.346453 7.349424 9.047316 9.483737 10.918700 33 H 5.014635 6.460583 8.787231 8.611707 9.788227 34 H 2.965856 3.099588 4.347812 4.738463 6.079984 35 H 4.881895 5.318001 6.780003 6.366699 7.076865 36 H 1.084847 2.122324 4.471754 3.899920 4.927804 37 H 4.931563 3.482456 1.079476 2.207429 2.944301 38 H 6.306424 4.853444 2.728506 2.737215 2.159551 39 H 8.227385 6.870729 5.070075 4.651803 3.402505 40 H 6.926386 6.141587 5.894603 4.628740 3.402128 41 H 4.449299 3.719670 4.034737 2.670159 2.141791 42 H 2.762365 4.151381 6.480857 6.206971 7.346750 43 H 3.051671 4.063049 6.029425 6.066584 7.331088 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406703 1.398057 0.000000 29 C 2.781397 2.418761 1.397093 0.000000 30 C 2.407705 2.782319 2.407242 1.384347 0.000000 31 C 3.717995 2.453073 1.434277 2.453906 3.719627 32 H 11.931985 13.254943 13.654615 12.787323 11.411792 33 H 11.073663 12.193693 12.177344 11.027117 9.779894 34 H 6.998897 8.276637 8.737391 8.027954 6.703323 35 H 8.165144 9.023080 8.930294 7.951365 6.967591 36 H 6.257085 7.314183 7.289960 6.190785 4.903284 37 H 2.915392 4.251196 5.292198 5.314001 4.314472 38 H 1.083930 2.129333 3.382729 3.865252 3.396122 39 H 2.145441 1.083808 2.153345 3.400161 3.866118 40 H 3.865307 3.400242 2.152289 1.083919 2.146225 41 H 3.385028 3.864873 3.392175 2.145582 1.082620 42 H 8.623477 9.729310 9.738230 8.633234 7.370185 43 H 8.450430 9.651941 9.878068 8.945652 7.637056 31 32 33 34 35 31 C 0.000000 32 H 15.066829 0.000000 33 H 13.464394 4.163135 0.000000 34 H 10.129721 5.620720 6.059556 0.000000 35 H 10.052376 8.144384 6.989445 4.186802 0.000000 36 H 8.603710 6.919817 4.897602 3.974543 5.126958 37 H 6.632375 9.730346 9.760258 5.052987 7.592524 38 H 4.580551 11.775598 11.292901 6.881407 8.510149 39 H 2.671743 14.060008 13.175271 9.051720 9.921982 40 H 2.673083 13.269008 11.202679 8.644754 8.132561 41 H 4.596755 10.791975 8.890671 6.307824 6.313879 42 H 11.039489 5.196781 2.577406 4.781824 6.217905 43 H 11.230916 4.791293 3.556400 4.774003 7.295204 36 37 38 39 40 36 H 0.000000 37 H 5.543393 0.000000 38 H 6.620778 2.248344 0.000000 39 H 8.317966 4.700170 2.453260 0.000000 40 H 6.500525 6.335690 4.949140 4.294186 0.000000 41 H 4.084647 4.784988 4.287362 4.948680 2.478736 42 H 2.504313 7.485232 8.872678 10.705249 8.881200 43 H 3.185525 6.905974 8.512619 10.534155 9.362511 41 42 43 41 H 0.000000 42 H 6.533693 0.000000 43 H 6.985915 1.777424 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186043 0.0636868 0.0615227 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3719124484 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000588 -0.000305 0.000196 Rot= 1.000000 0.000006 0.000001 -0.000018 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2449 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2302. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3324 1223. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005499 A.U. after 7 cycles NFock= 7 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 -0.000005661 0.000005663 -0.000007784 2 9 -0.000013235 -0.000003096 -0.000001339 3 9 -0.000011666 -0.000000024 0.000001419 4 8 -0.000008554 0.000020009 0.000014443 5 1 0.000007660 -0.000009863 -0.000011434 6 7 -0.000000007 -0.000007683 -0.000011246 7 7 -0.000015619 0.000005476 0.000014440 8 7 0.000020830 -0.000025597 -0.000012383 9 7 -0.000005995 0.000002743 0.000007311 10 7 -0.000000460 -0.000000941 -0.000006045 11 6 0.000018004 0.000019025 -0.000001583 12 6 -0.000019655 0.000005822 0.000007581 13 6 -0.000006598 0.000005811 0.000007887 14 6 0.000008612 -0.000031618 -0.000004945 15 6 -0.000007723 0.000021795 -0.000001944 16 6 -0.000003248 -0.000011361 -0.000001559 17 6 0.000023919 0.000021654 0.000007281 18 6 -0.000012435 -0.000017296 -0.000007831 19 6 -0.000001964 0.000019551 0.000008467 20 6 0.000019478 -0.000016219 -0.000001212 21 6 0.000001816 0.000002186 0.000005678 22 6 0.000001244 -0.000013838 0.000000023 23 6 0.000004630 -0.000003316 0.000007679 24 6 0.000000998 0.000008075 -0.000009393 25 6 -0.000000466 0.000003359 0.000000809 26 6 -0.000004275 -0.000000408 0.000004543 27 6 0.000001415 -0.000001719 -0.000005980 28 6 0.000000012 0.000001853 -0.000005097 29 6 -0.000001600 -0.000004230 0.000000498 30 6 0.000003364 0.000000852 0.000000388 31 6 0.000000863 0.000001711 0.000010803 32 1 0.000000393 0.000001272 0.000001359 33 1 0.000004190 -0.000004084 -0.000004645 34 1 0.000000372 0.000002685 -0.000000425 35 1 0.000001824 0.000003325 -0.000002674 36 1 -0.000000173 -0.000000363 -0.000000737 37 1 0.000001922 -0.000001289 -0.000003516 38 1 -0.000002117 0.000001481 -0.000000532 39 1 -0.000001526 -0.000000004 0.000000423 40 1 0.000000722 0.000000864 0.000000144 41 1 -0.000000630 -0.000000059 0.000001059 42 1 0.000001357 -0.000002307 -0.000001820 43 1 -0.000000021 0.000000100 0.000001890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031618 RMS 0.000008868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015210 RMS 0.000003994 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= -2.59D-08 DEPred=-3.12D-08 R= 8.33D-01 Trust test= 8.33D-01 RLast= 2.75D-03 DXMaxT set to 2.33D-01 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00529 0.01025 0.01089 0.01168 Eigenvalues --- 0.01450 0.01556 0.01656 0.01750 0.01803 Eigenvalues --- 0.01852 0.01876 0.02007 0.02100 0.02118 Eigenvalues --- 0.02123 0.02172 0.02178 0.02207 0.02209 Eigenvalues --- 0.02228 0.02235 0.02240 0.02311 0.02395 Eigenvalues --- 0.02405 0.02491 0.02526 0.02529 0.02563 Eigenvalues --- 0.02608 0.02661 0.02951 0.04341 0.04479 Eigenvalues --- 0.04806 0.04831 0.05647 0.05811 0.06596 Eigenvalues --- 0.08291 0.09048 0.09225 0.11212 0.12828 Eigenvalues --- 0.13456 0.15526 0.15840 0.15987 0.15995 Eigenvalues --- 0.15999 0.16000 0.16003 0.16021 0.16067 Eigenvalues --- 0.16523 0.17689 0.17879 0.20244 0.21027 Eigenvalues --- 0.22031 0.22682 0.22938 0.23065 0.23338 Eigenvalues --- 0.23914 0.24082 0.24154 0.24627 0.24825 Eigenvalues --- 0.24996 0.25018 0.25586 0.25871 0.26684 Eigenvalues --- 0.27203 0.29920 0.30674 0.30752 0.32307 Eigenvalues --- 0.33025 0.33332 0.34342 0.34516 0.34984 Eigenvalues --- 0.35035 0.35275 0.35350 0.35370 0.35441 Eigenvalues --- 0.35460 0.35476 0.35616 0.35782 0.35808 Eigenvalues --- 0.35959 0.36022 0.36297 0.36856 0.40463 Eigenvalues --- 0.42195 0.42736 0.45503 0.46011 0.46106 Eigenvalues --- 0.46895 0.47367 0.48140 0.49181 0.49428 Eigenvalues --- 0.50240 0.50920 0.51845 0.52673 0.53527 Eigenvalues --- 0.54779 0.56238 0.57013 0.58783 0.62241 Eigenvalues --- 0.64718 0.67887 1.32719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.67363130D-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: 1.41428 -0.41428 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027930 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29626 -0.00001 -0.00000 -0.00002 -0.00002 3.29624 R2 3.24239 0.00000 -0.00000 0.00000 0.00000 3.24239 R3 2.53727 0.00001 0.00002 0.00003 0.00005 2.53732 R4 2.56025 -0.00001 -0.00001 -0.00002 -0.00003 2.56022 R5 1.85437 0.00002 -0.00003 0.00002 -0.00001 1.85437 R6 2.60820 -0.00001 0.00000 -0.00003 -0.00003 2.60817 R7 2.55667 -0.00001 0.00001 -0.00002 -0.00001 2.55666 R8 2.49341 0.00000 0.00002 0.00001 0.00003 2.49345 R9 2.56079 -0.00001 -0.00001 -0.00002 -0.00002 2.56077 R10 2.49340 0.00001 -0.00000 0.00002 0.00002 2.49341 R11 2.53428 0.00000 -0.00002 -0.00000 -0.00002 2.53426 R12 2.74602 0.00001 0.00000 0.00002 0.00002 2.74604 R13 2.45403 0.00000 0.00000 0.00001 0.00001 2.45404 R14 2.60257 -0.00001 0.00000 -0.00002 -0.00002 2.60256 R15 2.18665 -0.00001 -0.00001 0.00000 -0.00001 2.18665 R16 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 -0.00001 -0.00000 -0.00002 2.86509 R19 2.05147 -0.00000 -0.00000 -0.00000 -0.00001 2.05147 R20 2.06579 0.00000 0.00000 0.00000 0.00000 2.06580 R21 2.94609 0.00001 0.00004 0.00007 0.00011 2.94620 R22 2.77977 0.00000 -0.00000 0.00000 0.00000 2.77977 R23 2.80288 0.00000 -0.00001 -0.00001 -0.00002 2.80286 R24 2.78388 -0.00000 0.00002 -0.00003 -0.00001 2.78387 R25 2.97923 0.00000 -0.00005 0.00002 -0.00003 2.97920 R26 2.53897 0.00000 -0.00000 0.00000 -0.00000 2.53896 R27 2.04345 -0.00000 0.00000 -0.00001 -0.00000 2.04345 R28 2.74151 -0.00001 -0.00001 -0.00004 -0.00005 2.74146 R29 2.53892 0.00001 0.00000 0.00002 0.00003 2.53895 R30 2.05640 -0.00000 -0.00000 0.00000 -0.00000 2.05640 R31 2.51020 0.00001 -0.00000 0.00003 0.00003 2.51024 R32 2.79127 -0.00000 0.00001 -0.00000 0.00000 2.79127 R33 2.05006 -0.00000 0.00000 -0.00000 0.00000 2.05007 R34 2.57957 0.00000 -0.00000 0.00001 0.00000 2.57957 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78645 0.00000 0.00000 0.00001 0.00001 2.78646 R37 2.64363 0.00000 -0.00000 0.00001 0.00000 2.64364 R38 2.64221 0.00000 -0.00001 -0.00000 -0.00001 2.64220 R39 2.61420 -0.00000 0.00001 -0.00001 -0.00000 2.61420 R40 2.04833 -0.00000 0.00000 -0.00000 -0.00000 2.04833 R41 2.64194 0.00000 -0.00000 0.00000 -0.00000 2.64194 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.64012 -0.00000 0.00000 -0.00000 -0.00000 2.64012 R44 2.71039 0.00000 -0.00000 0.00001 0.00001 2.71040 R45 2.61604 -0.00000 0.00001 0.00000 0.00001 2.61604 R46 2.04831 0.00000 -0.00000 0.00000 -0.00000 2.04831 R47 2.04585 -0.00000 0.00000 -0.00000 0.00000 2.04586 A1 1.55224 -0.00000 0.00000 -0.00001 -0.00001 1.55223 A2 1.87108 0.00001 0.00002 0.00002 0.00004 1.87113 A3 1.79636 -0.00001 -0.00000 -0.00002 -0.00002 1.79634 A4 1.79502 -0.00001 0.00000 -0.00001 -0.00000 1.79502 A5 1.90653 0.00000 0.00001 -0.00000 0.00001 1.90654 A6 2.09412 0.00000 -0.00000 0.00002 0.00002 2.09414 A7 2.28240 -0.00001 -0.00000 -0.00003 -0.00003 2.28237 A8 1.95571 -0.00000 0.00000 -0.00001 -0.00000 1.95570 A9 1.99952 0.00001 -0.00001 0.00001 0.00001 1.99953 A10 2.15802 -0.00001 -0.00001 -0.00001 -0.00001 2.15801 A11 2.12564 -0.00001 0.00001 -0.00001 0.00001 2.12565 A12 1.92730 0.00000 -0.00000 0.00001 0.00001 1.92730 A13 2.21090 -0.00001 -0.00000 -0.00003 -0.00003 2.21087 A14 2.14497 0.00000 0.00000 0.00002 0.00002 2.14499 A15 1.93297 0.00001 0.00001 0.00002 0.00002 1.93299 A16 1.88751 -0.00001 0.00001 -0.00002 -0.00001 1.88750 A17 1.90088 -0.00000 -0.00002 0.00001 -0.00001 1.90088 A18 1.95813 -0.00000 0.00000 -0.00001 -0.00001 1.95812 A19 1.87548 -0.00000 0.00000 0.00000 0.00001 1.87549 A20 1.90820 0.00000 -0.00000 -0.00001 -0.00001 1.90818 A21 1.96956 0.00000 0.00000 0.00003 0.00003 1.96959 A22 2.01144 -0.00000 -0.00003 -0.00001 -0.00003 2.01140 A23 2.00318 -0.00000 -0.00000 0.00001 0.00001 2.00318 A24 2.12864 0.00000 0.00003 -0.00001 0.00002 2.12865 A25 2.10613 -0.00000 0.00002 -0.00004 -0.00002 2.10611 A26 2.03723 -0.00000 -0.00003 -0.00002 -0.00005 2.03718 A27 2.14974 0.00000 -0.00005 0.00003 -0.00001 2.14973 A28 1.94102 -0.00000 0.00001 0.00001 0.00001 1.94104 A29 2.08289 -0.00000 0.00004 -0.00001 0.00003 2.08292 A30 2.10259 0.00000 0.00003 -0.00000 0.00002 2.10261 A31 2.10256 -0.00000 0.00001 -0.00002 -0.00001 2.10255 A32 2.08091 0.00000 -0.00000 0.00001 0.00001 2.08092 A33 2.09963 0.00000 -0.00001 0.00001 0.00000 2.09963 A34 2.11028 -0.00000 -0.00002 -0.00002 -0.00004 2.11024 A35 2.07340 -0.00000 0.00002 -0.00002 -0.00000 2.07339 A36 2.08318 0.00001 -0.00001 0.00004 0.00004 2.08321 A37 2.01871 -0.00000 -0.00001 0.00003 0.00002 2.01873 A38 2.06751 0.00000 0.00002 -0.00000 0.00002 2.06753 A39 2.17809 -0.00000 -0.00002 -0.00002 -0.00004 2.17805 A40 2.15320 -0.00001 0.00001 -0.00005 -0.00004 2.15316 A41 2.05842 0.00000 -0.00000 0.00001 0.00001 2.05842 A42 2.12370 -0.00001 0.00001 -0.00003 -0.00003 2.12368 A43 2.09033 0.00000 0.00000 0.00003 0.00003 2.09036 A44 2.18802 -0.00000 0.00001 0.00001 0.00001 2.18803 A45 2.02983 0.00000 -0.00002 -0.00000 -0.00003 2.02980 A46 2.15338 -0.00000 -0.00000 -0.00001 -0.00001 2.15337 A47 1.93345 0.00000 -0.00001 -0.00001 -0.00003 1.93343 A48 1.93635 0.00000 0.00001 0.00000 0.00001 1.93636 A49 1.98939 0.00000 -0.00000 0.00002 0.00001 1.98940 A50 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09770 -0.00000 0.00000 -0.00002 -0.00002 2.09768 A52 1.93484 0.00000 0.00000 0.00001 0.00001 1.93485 A53 2.10145 -0.00000 -0.00002 -0.00003 -0.00005 2.10141 A54 2.24688 0.00000 0.00002 0.00002 0.00004 2.24692 A55 1.99252 -0.00000 -0.00000 -0.00000 -0.00000 1.99251 A56 2.07670 -0.00000 -0.00000 -0.00000 -0.00000 2.07670 A57 2.21396 0.00000 0.00000 0.00000 0.00001 2.21397 A58 2.12178 -0.00000 -0.00000 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0.00012 0.00001 0.00013 -3.13051 D19 0.00400 0.00000 0.00008 0.00018 0.00026 0.00427 D20 -0.88441 0.00000 -0.00021 0.00018 -0.00003 -0.88444 D21 -3.03667 0.00000 -0.00022 0.00019 -0.00003 -3.03670 D22 1.17446 0.00000 -0.00021 0.00020 -0.00001 1.17445 D23 2.23819 -0.00000 -0.00026 -0.00008 -0.00035 2.23784 D24 0.08593 -0.00000 -0.00027 -0.00008 -0.00035 0.08558 D25 -1.98613 -0.00000 -0.00027 -0.00006 -0.00033 -1.98646 D26 -0.00902 0.00000 -0.00001 0.00004 0.00003 -0.00898 D27 -3.12839 0.00000 -0.00001 0.00000 -0.00001 -3.12840 D28 0.00078 0.00000 0.00000 0.00002 0.00003 0.00081 D29 -3.13923 -0.00000 -0.00000 -0.00001 -0.00001 -3.13924 D30 1.14141 0.00000 -0.00004 -0.00004 -0.00008 1.14134 D31 -1.37085 -0.00000 -0.00002 -0.00007 -0.00009 -1.37094 D32 -2.67860 0.00000 -0.00001 -0.00003 -0.00004 -2.67864 D33 -3.03083 0.00000 -0.00002 -0.00005 -0.00007 -3.03090 D34 0.74009 -0.00000 -0.00001 -0.00008 -0.00009 0.74000 D35 -0.56765 0.00000 0.00001 -0.00005 -0.00004 -0.56769 D36 -0.93289 0.00000 -0.00002 -0.00007 -0.00009 -0.93297 D37 2.83803 -0.00000 -0.00001 -0.00009 -0.00010 2.83793 D38 1.53029 0.00000 0.00001 -0.00006 -0.00005 1.53024 D39 -0.04649 -0.00000 -0.00007 0.00002 -0.00005 -0.04654 D40 -2.56670 -0.00000 0.00006 -0.00002 0.00004 -2.56666 D41 2.45197 0.00000 -0.00007 0.00006 -0.00001 2.45196 D42 -0.06824 0.00000 0.00005 0.00002 0.00007 -0.06817 D43 0.09733 0.00000 0.00005 0.00001 0.00006 0.09739 D44 2.66494 0.00000 0.00004 0.00002 0.00005 2.66499 D45 -2.35374 -0.00000 0.00003 -0.00001 0.00002 -2.35372 D46 0.21387 -0.00000 0.00001 -0.00000 0.00001 0.21388 D47 -2.87495 -0.00000 0.00019 -0.00003 0.00016 -2.87478 D48 0.27999 -0.00000 0.00015 -0.00001 0.00014 0.28013 D49 -0.28338 0.00000 0.00006 0.00002 0.00008 -0.28330 D50 2.87156 0.00000 0.00002 0.00004 0.00006 2.87162 D51 2.28866 0.00000 0.00019 0.00000 0.00019 2.28885 D52 -0.83959 0.00000 0.00015 0.00002 0.00017 -0.83941 D53 0.07749 0.00000 -0.00025 0.00002 -0.00023 0.07726 D54 3.06483 0.00000 -0.00023 0.00007 -0.00016 3.06467 D55 -2.47242 0.00000 -0.00012 -0.00001 -0.00013 -2.47255 D56 0.51493 -0.00000 -0.00010 0.00004 -0.00006 0.51487 D57 1.24605 0.00000 -0.00026 0.00001 -0.00024 1.24580 D58 -2.04979 -0.00000 -0.00024 0.00006 -0.00018 -2.04997 D59 -0.19964 -0.00000 -0.00009 -0.00004 -0.00013 -0.19977 D60 -2.55691 -0.00000 -0.00008 -0.00002 -0.00009 -2.55701 D61 2.31920 -0.00000 0.00005 -0.00006 -0.00001 2.31919 D62 -0.03807 -0.00000 0.00006 -0.00004 0.00002 -0.03805 D63 3.13669 0.00000 -0.00003 0.00004 0.00001 3.13670 D64 -0.20043 -0.00000 -0.00004 0.00001 -0.00003 -0.20046 D65 -0.01840 0.00000 0.00001 0.00002 0.00004 -0.01836 D66 2.92767 -0.00000 0.00000 -0.00001 -0.00001 2.92766 D67 -2.83325 -0.00000 0.00002 -0.00012 -0.00010 -2.83335 D68 0.50582 -0.00000 0.00004 -0.00014 -0.00010 0.50572 D69 0.49972 -0.00000 0.00004 -0.00009 -0.00005 0.49967 D70 -2.44439 -0.00000 0.00006 -0.00011 -0.00005 -2.44445 D71 -0.27261 0.00000 -0.00008 0.00016 0.00008 -0.27253 D72 2.65736 0.00000 -0.00009 0.00018 0.00009 2.65745 D73 2.73594 -0.00000 0.00013 -0.00007 0.00006 2.73600 D74 -0.24548 -0.00000 0.00011 -0.00013 -0.00002 -0.24549 D75 -0.11859 -0.00000 0.00008 -0.00005 0.00003 -0.11856 D76 2.99797 -0.00000 0.00009 -0.00001 0.00007 2.99805 D77 1.21511 -0.00000 0.00012 -0.00002 0.00010 1.21521 D78 -1.95152 0.00000 0.00013 0.00001 0.00014 -1.95137 D79 -2.71191 -0.00000 0.00010 -0.00006 0.00005 -2.71186 D80 0.40465 -0.00000 0.00011 -0.00002 0.00009 0.40474 D81 0.00776 -0.00000 0.00000 -0.00007 -0.00007 0.00769 D82 -3.13556 -0.00000 0.00001 -0.00004 -0.00003 -3.13559 D83 -3.13858 -0.00000 -0.00003 -0.00004 -0.00007 -3.13865 D84 0.00129 0.00000 -0.00002 -0.00001 -0.00003 0.00126 D85 -3.10286 -0.00000 -0.00025 -0.00020 -0.00046 -3.10332 D86 0.03886 -0.00000 -0.00025 -0.00021 -0.00046 0.03840 D87 0.04053 -0.00000 -0.00026 -0.00024 -0.00050 0.04003 D88 -3.10093 -0.00000 -0.00026 -0.00025 -0.00050 -3.10144 D89 -3.13976 -0.00000 -0.00001 -0.00002 -0.00003 -3.13979 D90 0.00445 -0.00000 -0.00003 -0.00003 -0.00006 0.00439 D91 0.00170 -0.00000 -0.00001 -0.00001 -0.00003 0.00168 D92 -3.13727 -0.00000 -0.00003 -0.00003 -0.00006 -3.13733 D93 3.14031 0.00000 0.00001 0.00002 0.00002 3.14033 D94 -0.00082 0.00000 0.00001 0.00002 0.00003 -0.00079 D95 -0.00116 0.00000 0.00001 0.00001 0.00002 -0.00114 D96 3.14090 0.00000 0.00001 0.00001 0.00002 3.14093 D97 -0.00112 0.00000 0.00001 0.00000 0.00001 -0.00110 D98 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13790 0.00000 0.00002 0.00002 0.00004 3.13794 D100 -0.00233 0.00000 0.00002 0.00001 0.00003 -0.00230 D101 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D102 -3.14076 0.00000 -0.00001 0.00000 -0.00000 -3.14076 D103 3.14020 0.00000 0.00001 0.00001 0.00002 3.14022 D104 -0.00052 0.00000 0.00000 0.00001 0.00001 -0.00051 D105 0.00057 -0.00000 -0.00000 -0.00001 -0.00001 0.00056 D106 -3.14159 -0.00000 -0.00000 -0.00000 -0.00001 3.14159 D107 3.14129 -0.00000 0.00000 -0.00001 -0.00000 3.14129 D108 -0.00087 -0.00000 0.00000 -0.00000 0.00000 -0.00087 D109 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14115 -0.00000 -0.00000 -0.00000 -0.00001 3.14115 D111 -3.14098 -0.00000 -0.00000 -0.00000 -0.00001 -3.14099 D112 0.00013 -0.00000 -0.00001 -0.00000 -0.00001 0.00013 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001489 0.000006 NO RMS Displacement 0.000279 0.000004 NO Predicted change in Energy=-1.336818D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.680571 5.296112 7.290887 2 9 0 -1.137035 7.907559 3.756278 3 9 0 3.819998 9.713991 3.896032 4 8 0 3.132473 5.687033 4.876320 5 1 0 3.389803 5.429056 3.965191 6 7 0 5.358843 7.365874 0.981178 7 7 0 4.539703 5.972838 2.544528 8 7 0 5.011421 7.104073 3.122527 9 7 0 2.004736 7.549819 8.468281 10 7 0 -0.403361 9.354058 15.459582 11 6 0 4.768251 6.181469 1.261871 12 6 0 5.489409 7.919941 2.171546 13 6 0 4.924446 7.274290 4.563041 14 6 0 3.515583 7.001269 5.052160 15 6 0 2.373146 8.052097 4.906310 16 6 0 1.032983 7.533598 4.538844 17 6 0 0.077390 8.368144 4.096651 18 6 0 0.273446 9.800643 4.215383 19 6 0 1.550515 10.217271 4.189900 20 6 0 2.587369 9.405890 4.366354 21 6 0 3.013745 7.630128 6.283629 22 6 0 2.262647 6.939306 7.351511 23 6 0 1.046867 5.496046 8.872789 24 6 0 1.313103 6.747535 9.348453 25 6 0 0.937657 7.290909 10.666795 26 6 0 0.274824 6.509523 11.619242 27 6 0 -0.072333 7.035200 12.850854 28 6 0 0.241909 8.363420 13.153582 29 6 0 0.904919 9.153199 12.210963 30 6 0 1.247290 8.617650 10.981167 31 6 0 -0.115257 8.912166 14.429697 32 1 0 4.499155 5.453654 0.509991 33 1 0 5.908958 8.891028 2.388414 34 1 0 0.829049 6.476741 4.642626 35 1 0 -0.575636 10.418346 4.501184 36 1 0 3.614983 8.435850 6.691330 37 1 0 0.523199 4.686273 9.357873 38 1 0 0.026267 5.476845 11.403149 39 1 0 -0.585536 6.422260 13.582679 40 1 0 1.148277 10.182906 12.446249 41 1 0 1.760795 9.222632 10.244705 42 1 0 5.254997 8.279558 4.805273 43 1 0 5.585433 6.549796 5.045981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220347 0.000000 3 F 5.968236 5.277774 0.000000 4 O 2.844463 4.941046 4.201196 0.000000 5 H 3.741577 5.165161 4.307031 0.981288 0.000000 6 N 7.591181 7.084563 4.046983 4.790341 4.066045 7 N 5.582161 6.118565 4.042371 2.738473 1.906896 8 N 5.633693 6.233036 2.971442 2.935002 2.478994 9 N 2.563305 5.674652 5.374410 4.200470 5.166611 10 N 9.356136 11.815158 12.315925 11.745409 12.724573 11 C 6.831299 6.638814 4.507404 3.998059 3.126369 12 C 6.899230 6.813317 2.996565 4.225734 3.718873 13 C 4.677291 6.147638 2.759864 2.414269 2.473347 14 C 3.359572 4.914013 2.964484 1.380184 1.915509 15 C 3.709625 3.696597 2.424032 2.484151 2.966419 16 C 3.605476 2.336928 3.596495 2.816302 3.211351 17 C 4.712824 1.342691 3.982294 4.138813 4.430305 18 C 5.632896 2.404995 3.561955 5.052986 5.374482 19 C 5.818147 3.570115 2.343118 4.847353 5.134246 20 C 5.124983 4.060587 1.354808 3.793034 4.076769 21 C 2.870461 4.867592 3.270038 2.402131 3.218896 22 C 1.744298 5.041929 4.697292 2.907122 3.875371 23 C 1.715800 6.063292 7.088683 4.511984 5.438599 24 C 2.544649 6.214600 6.694272 4.943152 5.918664 25 C 3.990976 7.241536 7.747416 6.396815 7.375026 26 C 4.709899 8.110120 9.082117 7.369508 8.333967 27 C 6.083612 9.198148 10.124969 8.699514 9.670631 28 C 6.771212 9.508870 10.016436 9.166868 10.146243 29 C 6.299674 8.786517 8.828944 8.412686 9.382784 30 C 4.983825 7.641220 7.617081 7.029338 7.998838 31 C 8.201430 10.769176 11.273299 10.593217 11.572527 32 H 7.345051 6.951738 5.484250 4.581169 3.629004 33 H 7.405195 7.244603 2.704429 4.915702 4.562633 34 H 3.021963 2.588115 4.470231 2.446225 2.848513 35 H 6.253815 2.678452 4.492652 6.022967 6.395703 36 H 3.736224 5.610285 3.080482 3.329125 4.064893 37 H 2.446190 6.671651 8.122717 5.281491 6.152248 38 H 4.436224 8.107791 9.418206 7.231334 8.163263 39 H 6.781599 9.953312 11.138911 9.495516 10.453987 40 H 7.123331 9.269058 8.970183 9.025172 9.977568 41 H 4.914167 7.226792 6.692339 6.572786 7.515130 42 H 5.277854 6.488208 2.223407 3.351320 3.508568 43 H 4.675390 6.978426 3.801483 2.605793 2.691646 6 7 8 9 10 6 N 0.000000 7 N 2.248467 0.000000 8 N 2.185091 1.355100 0.000000 9 N 8.206131 6.633535 6.149466 0.000000 10 N 15.709235 14.236051 13.659619 7.611340 0.000000 11 C 1.352924 1.319458 2.091021 7.838478 15.439750 12 C 1.319475 2.198242 1.341074 7.206165 14.606620 13 C 3.609271 2.432324 1.453141 4.883802 12.306322 14 C 4.483686 2.897363 2.443682 3.775374 11.366977 15 C 4.979152 3.820380 3.322819 3.616027 10.989797 16 C 5.603409 4.325547 4.244810 4.047844 11.164214 17 C 6.213249 5.297057 5.185697 4.847212 11.415750 18 C 6.499957 5.970326 5.560056 5.113777 11.273398 19 C 5.738443 5.445889 4.775893 5.062229 11.470331 20 C 4.827231 4.349311 3.566720 4.539853 11.489423 21 C 5.803904 4.365322 3.776242 2.407749 9.942166 22 C 7.095741 5.406120 5.046504 1.298622 8.870143 23 C 9.185147 7.243903 7.167214 2.301982 7.770023 24 C 9.314593 7.569974 7.250298 1.377213 6.861932 25 C 10.647238 8.982387 8.575921 2.457469 5.387552 26 C 11.821548 10.041298 9.745922 3.742107 4.826958 27 C 13.057421 11.341069 10.976777 4.877089 3.506015 28 C 13.241810 11.693500 11.178383 5.071641 2.591404 29 C 12.212291 10.805846 10.181450 4.217593 3.507915 30 C 10.884466 9.434612 8.844083 2.833475 4.829404 31 C 14.602036 13.098303 12.546079 6.472159 1.157124 32 H 2.148875 2.100127 3.132354 8.599443 16.209197 33 H 2.146866 3.227238 2.130188 7.348917 14.522919 34 H 5.892011 4.292422 4.494049 4.143594 11.260742 35 H 7.544937 7.053917 6.640806 5.533953 11.011306 36 H 6.065619 4.910958 4.057095 2.556463 9.688779 37 H 10.036570 8.013066 8.054155 3.344580 7.738061 38 H 11.858426 9.954510 9.801444 4.101830 5.627790 39 H 13.965095 12.178293 11.882994 5.842769 3.485885 40 H 12.534448 11.281424 10.551534 4.846741 3.489232 41 H 10.109720 8.807736 8.110504 2.452242 5.647635 42 H 3.933104 3.308107 2.067057 4.951197 12.111394 43 H 4.152102 2.771949 2.082399 5.053076 12.335827 11 12 13 14 15 11 C 0.000000 12 C 2.090421 0.000000 13 C 3.480858 2.540728 0.000000 14 C 4.075235 3.610802 1.516138 0.000000 15 C 4.745283 4.148192 2.689229 1.559063 0.000000 16 C 5.149663 5.060939 3.900169 2.590400 1.483209 17 C 5.900991 5.761673 4.990791 3.821324 2.454777 18 C 6.482663 5.909364 5.304256 4.364418 2.818427 19 C 5.934212 4.986619 4.492637 3.866220 2.424447 20 C 4.979051 3.930276 3.169281 2.667231 1.473160 21 C 5.513162 4.808548 2.595731 1.470993 1.576526 22 C 6.628429 6.181074 3.869490 2.619294 2.688777 23 C 8.499681 8.397507 6.063968 4.791394 4.901568 24 C 8.811996 8.385945 6.018259 4.834607 4.749548 25 C 10.215522 9.658333 7.290444 6.184959 5.985250 26 C 11.294850 10.883021 8.484918 7.339679 7.200413 27 C 12.588274 12.073250 9.680538 8.584516 8.374380 28 C 12.909743 12.179411 9.844275 8.843383 8.523883 29 C 11.984953 11.105331 8.841810 7.918006 7.531671 30 C 10.620586 9.802643 7.517874 6.550646 6.204135 31 C 14.307235 13.515142 11.199649 10.235855 9.880626 32 H 1.080486 3.134316 4.463496 4.898349 5.531676 33 H 3.148336 1.079844 2.883073 4.049071 4.421037 34 H 5.199423 5.468823 4.173092 2.767727 2.221601 35 H 7.549927 6.960893 6.335600 5.358925 3.802444 36 H 5.990933 4.920172 2.755636 2.180546 2.208104 37 H 9.262900 9.314674 7.004228 5.731730 5.879412 38 H 11.217326 11.001688 8.602909 7.405015 7.372156 39 H 13.435896 13.013914 10.603759 9.482835 9.310722 40 H 12.417971 11.381387 9.212191 8.390441 7.930405 41 H 9.949108 8.987518 6.788669 5.914073 5.499417 42 H 4.146636 2.668482 1.085590 2.172680 2.892579 43 H 3.888822 3.185733 1.093172 2.118524 3.548973 16 17 18 19 20 16 C 0.000000 17 C 1.343562 0.000000 18 C 2.412678 1.450721 0.000000 19 C 2.755305 2.366024 1.343553 0.000000 20 C 2.439538 2.729405 2.352203 1.328360 0.000000 21 C 2.641404 3.734933 4.061776 3.635665 2.647843 22 C 3.126716 4.172653 4.688226 4.609552 3.885954 23 C 4.789039 5.656883 6.388988 6.668814 6.161817 24 C 4.881465 5.633363 6.062241 6.221423 5.788948 25 C 6.133496 6.713217 6.954183 7.133678 6.847646 26 C 7.194134 7.751311 8.102382 8.400589 8.145010 27 C 8.399979 8.856367 9.074062 9.368636 9.202224 28 C 8.690691 9.058426 9.053066 9.246448 9.154414 29 C 7.842252 8.194094 8.046567 8.117049 8.026978 30 C 6.536407 6.987666 6.937123 6.983698 6.795063 31 C 10.052258 10.349151 10.260248 10.456172 10.431626 32 H 5.707204 6.396123 7.105129 6.702854 5.843512 33 H 5.499282 6.099071 5.993681 4.899010 3.900037 34 H 1.081345 2.107246 3.396992 3.836279 3.427525 35 H 3.303157 2.189388 1.088201 2.158205 3.323830 36 H 3.480515 4.387655 4.377082 3.700358 2.720751 37 H 5.620514 6.437031 7.257021 7.639062 7.172924 38 H 7.236186 7.857934 8.391681 8.765040 8.456543 39 H 9.254492 9.706217 9.994876 10.353218 10.193626 40 H 8.340214 8.611385 8.286049 8.266213 8.243751 41 H 5.994947 6.431374 6.236908 6.139559 5.939008 42 H 4.295678 5.226625 5.241901 4.225708 2.928740 43 H 4.685068 5.877598 6.282922 5.519403 4.196136 21 22 23 24 25 21 C 0.000000 22 C 1.477076 0.000000 23 C 3.889301 2.423924 0.000000 24 C 3.614457 2.219502 1.365050 0.000000 25 C 4.861826 3.587524 2.540062 1.474530 0.000000 26 C 6.101328 4.727545 3.027571 2.508218 1.398952 27 C 7.280540 5.975291 4.409830 3.777433 2.419831 28 C 7.444262 6.306783 5.214880 4.270544 2.796150 29 C 6.473034 5.509902 4.953616 3.761355 2.419432 30 C 5.114922 4.125796 3.772246 2.483428 1.398193 31 C 8.820017 7.723168 6.625680 5.704812 4.230430 32 H 6.346525 7.349525 9.047457 9.483853 10.918811 33 H 5.014462 6.460428 8.787090 8.611538 9.788044 34 H 2.965820 3.099552 4.347814 4.738401 6.079907 35 H 4.882104 5.318264 6.780301 6.366962 7.077124 36 H 1.084848 2.122333 4.471737 3.899918 4.927807 37 H 4.931538 3.482431 1.079475 2.207450 2.944347 38 H 6.306436 4.853448 2.728500 2.737220 2.159555 39 H 8.227386 6.870730 5.070075 4.651806 3.402506 40 H 6.926365 6.141589 5.894621 4.628745 3.402126 41 H 4.449278 3.719678 4.034760 2.670168 2.141791 42 H 2.762337 4.151357 6.480817 6.206940 7.346720 43 H 3.051634 4.063016 6.029381 6.066562 7.331072 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406702 1.398056 0.000000 29 C 2.781398 2.418760 1.397091 0.000000 30 C 2.407702 2.782316 2.407241 1.384351 0.000000 31 C 3.717999 2.453077 1.434280 2.453903 3.719628 32 H 11.932111 13.255063 13.654716 12.787411 11.411880 33 H 11.073536 12.193547 12.177136 11.026858 9.779636 34 H 6.998672 8.276435 8.737314 8.028007 6.703396 35 H 8.165104 9.023081 8.930570 7.951939 6.968195 36 H 6.257133 7.314223 7.289964 6.190750 4.903236 37 H 2.915428 4.251239 5.292253 5.314062 4.314524 38 H 1.083929 2.129330 3.382726 3.865252 3.396119 39 H 2.145441 1.083808 2.153345 3.400160 3.866116 40 H 3.865307 3.400242 2.152289 1.083919 2.146228 41 H 3.385029 3.864871 3.392171 2.145580 1.082620 42 H 8.623533 9.729350 9.738190 8.633115 7.370054 43 H 8.450559 9.652046 9.878040 8.945495 7.636880 31 32 33 34 35 31 C 0.000000 32 H 15.066928 0.000000 33 H 13.464179 4.163118 0.000000 34 H 10.129648 5.620948 6.059350 0.000000 35 H 10.052656 8.144403 6.989025 4.186812 0.000000 36 H 8.603714 6.919841 4.897407 3.974509 5.127214 37 H 6.632435 9.730473 9.760108 5.053006 7.592860 38 H 4.580552 11.775744 11.292835 6.881055 8.509867 39 H 2.671748 14.060136 13.175159 9.051439 9.921812 40 H 2.673081 13.269079 11.202369 8.644888 8.133349 41 H 4.596751 10.792055 8.890361 6.308039 6.314798 42 H 11.039446 5.196775 2.577356 4.781801 6.217972 43 H 11.230886 4.791318 3.556500 4.774015 7.295291 36 37 38 39 40 36 H 0.000000 37 H 5.543366 0.000000 38 H 6.620863 2.248354 0.000000 39 H 8.318028 4.700205 2.453256 0.000000 40 H 6.500457 6.335752 4.949139 4.294186 0.000000 41 H 4.084546 4.785046 4.287365 4.948678 2.478730 42 H 2.504253 7.485170 8.872812 10.705336 8.881013 43 H 3.185443 6.905892 8.512881 10.534340 9.362255 41 42 43 41 H 0.000000 42 H 6.533472 0.000000 43 H 6.985603 1.777415 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185984 0.0636868 0.0615231 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3667645788 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000287 -0.000192 0.000133 Rot= 1.000000 0.000004 -0.000002 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2820. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2344 1833. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 2240 2148. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005500 A.U. after 6 cycles NFock= 6 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 -0.000000476 0.000005963 -0.000003784 2 9 0.000001725 0.000004412 0.000000762 3 9 0.000002019 -0.000000222 -0.000002825 4 8 -0.000005271 0.000012073 0.000017439 5 1 0.000006748 -0.000006800 -0.000013933 6 7 0.000005208 -0.000004427 0.000008001 7 7 0.000004635 -0.000014820 0.000009917 8 7 -0.000001212 -0.000006907 -0.000002462 9 7 -0.000001465 0.000000723 0.000000974 10 7 -0.000001046 0.000003161 0.000003285 11 6 -0.000004119 0.000023351 -0.000000938 12 6 -0.000000169 0.000002707 -0.000013393 13 6 -0.000003196 0.000003069 0.000000608 14 6 -0.000005640 -0.000019115 -0.000001213 15 6 0.000004451 0.000015482 -0.000009029 16 6 0.000001150 -0.000008730 -0.000000046 17 6 -0.000000460 0.000005706 0.000003375 18 6 -0.000001929 -0.000005556 -0.000005163 19 6 0.000000363 0.000009689 0.000007461 20 6 -0.000000945 -0.000010388 0.000003766 21 6 0.000001336 0.000001049 0.000003608 22 6 0.000000360 -0.000004665 -0.000000379 23 6 -0.000000919 -0.000004957 0.000004579 24 6 -0.000000069 0.000002987 -0.000003613 25 6 -0.000000770 -0.000002602 -0.000000693 26 6 -0.000004172 0.000000844 0.000004905 27 6 0.000001321 -0.000003042 -0.000006280 28 6 0.000001333 0.000004625 -0.000002075 29 6 -0.000000705 -0.000006702 -0.000003309 30 6 0.000003589 0.000006642 0.000002957 31 6 -0.000000183 -0.000003941 -0.000000223 32 1 -0.000000018 -0.000000205 0.000002436 33 1 0.000002220 -0.000002262 -0.000002193 34 1 -0.000000166 0.000002380 -0.000000375 35 1 -0.000000261 0.000001087 -0.000002405 36 1 -0.000000750 -0.000001264 0.000000696 37 1 0.000000397 0.000000537 -0.000000285 38 1 -0.000002008 0.000001167 -0.000001036 39 1 -0.000001456 0.000000058 0.000000461 40 1 0.000000728 0.000001225 0.000000453 41 1 -0.000000708 -0.000000964 0.000000690 42 1 0.000001785 -0.000000856 -0.000001344 43 1 -0.000001255 -0.000000512 0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023351 RMS 0.000005409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016487 RMS 0.000002689 Search for a local minimum. Step number 14 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.60D-08 DEPred=-1.34D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.49D-03 DXMaxT set to 2.33D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00176 0.00454 0.00901 0.01085 0.01188 Eigenvalues --- 0.01453 0.01560 0.01579 0.01748 0.01803 Eigenvalues --- 0.01852 0.01878 0.01994 0.02096 0.02115 Eigenvalues --- 0.02119 0.02171 0.02177 0.02207 0.02209 Eigenvalues --- 0.02227 0.02235 0.02239 0.02311 0.02396 Eigenvalues --- 0.02461 0.02500 0.02523 0.02541 0.02561 Eigenvalues --- 0.02591 0.02680 0.02991 0.04430 0.04778 Eigenvalues --- 0.04985 0.05336 0.05742 0.05924 0.06603 Eigenvalues --- 0.08388 0.09060 0.09231 0.11284 0.12707 Eigenvalues --- 0.13180 0.15744 0.15838 0.15988 0.15997 Eigenvalues --- 0.16000 0.16002 0.16010 0.16045 0.16097 Eigenvalues --- 0.16556 0.17590 0.17753 0.20353 0.21112 Eigenvalues --- 0.22061 0.22587 0.22996 0.23036 0.23343 Eigenvalues --- 0.23951 0.24148 0.24192 0.24666 0.24826 Eigenvalues --- 0.24996 0.25042 0.25631 0.25941 0.26856 Eigenvalues --- 0.27347 0.30031 0.30750 0.30947 0.32240 Eigenvalues --- 0.32804 0.33291 0.34333 0.34670 0.34989 Eigenvalues --- 0.35023 0.35303 0.35352 0.35407 0.35453 Eigenvalues --- 0.35473 0.35485 0.35582 0.35684 0.35811 Eigenvalues --- 0.35961 0.36035 0.36418 0.36447 0.40427 Eigenvalues --- 0.42192 0.42739 0.45975 0.46027 0.46566 Eigenvalues --- 0.47028 0.47614 0.48158 0.49242 0.49812 Eigenvalues --- 0.50283 0.51659 0.52289 0.52757 0.54541 Eigenvalues --- 0.54981 0.56092 0.57161 0.58763 0.61628 Eigenvalues --- 0.64822 0.69294 1.34800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.58439296D-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: 1.89194 -0.89194 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033891 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29624 -0.00000 -0.00002 -0.00001 -0.00002 3.29622 R2 3.24239 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00004 -0.00001 0.00003 2.53735 R4 2.56022 0.00000 -0.00003 0.00001 -0.00002 2.56020 R5 1.85437 0.00002 -0.00000 0.00002 0.00001 1.85438 R6 2.60817 -0.00001 -0.00002 -0.00001 -0.00003 2.60814 R7 2.55666 -0.00001 -0.00001 -0.00000 -0.00001 2.55664 R8 2.49345 -0.00001 0.00003 -0.00002 0.00001 2.49346 R9 2.56077 -0.00000 -0.00002 0.00001 -0.00002 2.56075 R10 2.49341 0.00000 0.00001 -0.00000 0.00001 2.49342 R11 2.53426 0.00001 -0.00002 0.00001 -0.00000 2.53426 R12 2.74604 0.00000 0.00002 -0.00001 0.00000 2.74604 R13 2.45404 0.00000 0.00001 -0.00000 0.00001 2.45405 R14 2.60256 -0.00000 -0.00001 0.00001 -0.00001 2.60255 R15 2.18665 0.00000 -0.00001 0.00000 -0.00000 2.18664 R16 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 R17 2.04061 -0.00000 -0.00000 0.00000 -0.00000 2.04061 R18 2.86509 0.00000 -0.00002 0.00000 -0.00001 2.86507 R19 2.05147 0.00000 -0.00001 0.00000 -0.00000 2.05146 R20 2.06580 -0.00000 0.00000 -0.00000 0.00000 2.06580 R21 2.94620 0.00000 0.00010 0.00000 0.00010 2.94630 R22 2.77977 -0.00000 0.00000 -0.00001 -0.00001 2.77976 R23 2.80286 0.00000 -0.00002 0.00000 -0.00001 2.80284 R24 2.78387 -0.00001 -0.00001 -0.00001 -0.00002 2.78385 R25 2.97920 0.00000 -0.00002 0.00002 -0.00001 2.97920 R26 2.53896 0.00000 -0.00000 0.00001 0.00000 2.53897 R27 2.04345 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74146 -0.00000 -0.00004 0.00000 -0.00004 2.74143 R29 2.53895 0.00000 0.00002 0.00000 0.00002 2.53897 R30 2.05640 0.00000 -0.00000 0.00000 -0.00000 2.05640 R31 2.51024 0.00001 0.00003 -0.00000 0.00003 2.51027 R32 2.79127 -0.00000 0.00000 -0.00000 -0.00000 2.79127 R33 2.05007 -0.00000 0.00000 -0.00000 0.00000 2.05007 R34 2.57957 0.00000 0.00000 -0.00000 0.00000 2.57957 R35 2.03991 -0.00000 -0.00000 0.00000 -0.00000 2.03991 R36 2.78646 0.00000 0.00001 -0.00000 0.00000 2.78646 R37 2.64364 0.00000 0.00000 0.00000 0.00000 2.64364 R38 2.64220 0.00000 -0.00001 0.00000 -0.00000 2.64220 R39 2.61420 -0.00000 -0.00000 -0.00000 -0.00000 2.61419 R40 2.04833 -0.00000 -0.00000 0.00000 -0.00000 2.04833 R41 2.64194 0.00000 -0.00000 0.00000 0.00000 2.64194 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.64012 -0.00000 -0.00000 -0.00000 -0.00000 2.64012 R44 2.71040 0.00000 0.00001 0.00000 0.00001 2.71040 R45 2.61604 -0.00000 0.00001 -0.00000 0.00000 2.61605 R46 2.04831 0.00000 -0.00000 0.00000 0.00000 2.04831 R47 2.04586 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A1 1.55223 0.00000 -0.00001 0.00001 0.00000 1.55223 A2 1.87113 0.00000 0.00004 -0.00001 0.00003 1.87115 A3 1.79634 -0.00000 -0.00002 0.00001 -0.00001 1.79633 A4 1.79502 -0.00001 -0.00000 -0.00002 -0.00002 1.79499 A5 1.90654 0.00000 0.00001 0.00002 0.00002 1.90657 A6 2.09414 -0.00000 0.00002 -0.00002 -0.00000 2.09414 A7 2.28237 -0.00000 -0.00003 0.00000 -0.00002 2.28235 A8 1.95570 -0.00000 -0.00000 0.00000 -0.00000 1.95570 A9 1.99953 0.00001 0.00001 0.00001 0.00002 1.99955 A10 2.15801 -0.00000 -0.00001 0.00001 -0.00001 2.15800 A11 2.12565 -0.00001 0.00001 -0.00002 -0.00001 2.12563 A12 1.92730 -0.00000 0.00001 -0.00002 -0.00001 1.92729 A13 2.21087 -0.00000 -0.00003 0.00001 -0.00002 2.21085 A14 2.14499 0.00000 0.00002 0.00001 0.00003 2.14503 A15 1.93299 0.00000 0.00002 -0.00002 0.00001 1.93300 A16 1.88750 -0.00000 -0.00001 -0.00000 -0.00001 1.88750 A17 1.90088 0.00000 -0.00001 -0.00000 -0.00001 1.90087 A18 1.95812 0.00000 -0.00001 0.00002 0.00001 1.95813 A19 1.87549 -0.00000 0.00001 -0.00000 0.00000 1.87549 A20 1.90818 0.00000 -0.00001 0.00001 -0.00000 1.90818 A21 1.96959 0.00000 0.00003 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0.00015 2.65761 D73 2.73600 -0.00000 0.00005 -0.00005 0.00000 2.73600 D74 -0.24549 -0.00000 -0.00001 -0.00003 -0.00004 -0.24553 D75 -0.11856 -0.00000 0.00003 -0.00002 0.00001 -0.11855 D76 2.99805 -0.00000 0.00006 -0.00007 -0.00001 2.99804 D77 1.21521 -0.00000 0.00009 -0.00003 0.00006 1.21527 D78 -1.95137 -0.00000 0.00013 -0.00008 0.00005 -1.95133 D79 -2.71186 -0.00000 0.00004 0.00000 0.00004 -2.71182 D80 0.40474 -0.00000 0.00008 -0.00005 0.00003 0.40477 D81 0.00769 -0.00000 -0.00006 0.00005 -0.00001 0.00767 D82 -3.13559 -0.00000 -0.00003 0.00004 0.00002 -3.13557 D83 -3.13865 -0.00000 -0.00006 -0.00001 -0.00008 -3.13873 D84 0.00126 -0.00000 -0.00003 -0.00002 -0.00005 0.00121 D85 -3.10332 -0.00000 -0.00041 -0.00015 -0.00056 -3.10388 D86 0.03840 -0.00000 -0.00041 -0.00015 -0.00056 0.03784 D87 0.04003 -0.00000 -0.00045 -0.00015 -0.00060 0.03943 D88 -3.10144 -0.00000 -0.00045 -0.00015 -0.00060 -3.10203 D89 -3.13979 -0.00000 -0.00003 -0.00001 -0.00003 -3.13982 D90 0.00439 -0.00000 -0.00006 -0.00002 -0.00007 0.00431 D91 0.00168 -0.00000 -0.00002 -0.00001 -0.00003 0.00164 D92 -3.13733 -0.00000 -0.00005 -0.00002 -0.00007 -3.13741 D93 3.14033 0.00000 0.00002 0.00001 0.00003 3.14036 D94 -0.00079 0.00000 0.00002 0.00001 0.00003 -0.00076 D95 -0.00114 0.00000 0.00002 0.00001 0.00003 -0.00111 D96 3.14093 0.00000 0.00002 0.00001 0.00003 3.14096 D97 -0.00110 0.00000 0.00001 0.00001 0.00002 -0.00109 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D99 3.13794 0.00000 0.00004 0.00002 0.00006 3.13800 D100 -0.00230 0.00000 0.00003 0.00001 0.00004 -0.00226 D101 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D102 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D103 3.14022 0.00000 0.00002 0.00001 0.00003 3.14025 D104 -0.00051 0.00000 0.00001 0.00000 0.00002 -0.00049 D105 0.00056 -0.00000 -0.00001 -0.00000 -0.00001 0.00055 D106 3.14159 -0.00000 -0.00001 -0.00000 -0.00001 3.14158 D107 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D108 -0.00087 -0.00000 0.00000 -0.00000 0.00000 -0.00087 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D110 3.14115 -0.00000 -0.00000 -0.00000 -0.00001 3.14114 D111 -3.14099 -0.00000 -0.00001 -0.00000 -0.00001 -3.14100 D112 0.00013 -0.00000 -0.00001 -0.00000 -0.00001 0.00011 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001850 0.000006 NO RMS Displacement 0.000339 0.000004 NO Predicted change in Energy=-7.921973D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.680750 5.296103 7.290938 2 9 0 -1.137046 7.907276 3.756130 3 9 0 3.819856 9.714096 3.896132 4 8 0 3.132548 5.687068 4.876398 5 1 0 3.390059 5.428972 3.965348 6 7 0 5.358677 7.365934 0.981201 7 7 0 4.539901 5.972777 2.544654 8 7 0 5.011485 7.104098 3.122578 9 7 0 2.004732 7.549859 8.468276 10 7 0 -0.403238 9.354007 15.459641 11 6 0 4.768233 6.181480 1.261965 12 6 0 5.489227 7.920054 2.171552 13 6 0 4.924443 7.274414 4.563078 14 6 0 3.515591 7.001315 5.052170 15 6 0 2.373062 8.052124 4.906313 16 6 0 1.032953 7.533513 4.538840 17 6 0 0.077344 8.367980 4.096527 18 6 0 0.273281 9.800487 4.215112 19 6 0 1.550325 10.217242 4.189755 20 6 0 2.587213 9.405906 4.366328 21 6 0 3.013719 7.630185 6.283611 22 6 0 2.262680 6.939337 7.351516 23 6 0 1.047029 5.496020 8.872839 24 6 0 1.313159 6.747549 9.348463 25 6 0 0.937689 7.290922 10.666801 26 6 0 0.274323 6.509705 11.619017 27 6 0 -0.072812 7.035364 12.850641 28 6 0 0.241969 8.363402 13.153609 29 6 0 0.905487 9.153017 12.211212 30 6 0 1.247840 8.617485 10.981402 31 6 0 -0.115177 8.912134 14.429739 32 1 0 4.499195 5.453608 0.510121 33 1 0 5.908675 8.891198 2.388353 34 1 0 0.829066 6.476658 4.642699 35 1 0 -0.575887 10.418172 4.500696 36 1 0 3.614927 8.435947 6.691280 37 1 0 0.523485 4.686180 9.357943 38 1 0 0.025295 5.477183 11.402717 39 1 0 -0.586433 6.422557 13.582285 40 1 0 1.149255 10.182586 12.446679 41 1 0 1.761731 9.222347 10.245112 42 1 0 5.254912 8.279724 4.805241 43 1 0 5.585475 6.550009 5.046088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220448 0.000000 3 F 5.968179 5.277792 0.000000 4 O 2.844394 4.941029 4.201223 0.000000 5 H 3.741516 5.165312 4.307181 0.981294 0.000000 6 N 7.591056 7.084328 4.047055 4.790281 4.066006 7 N 5.582100 6.118635 4.042576 2.738485 1.906890 8 N 5.633637 6.233051 2.971608 2.935006 2.478978 9 N 2.563300 5.674755 5.374300 4.200423 5.166590 10 N 9.356137 11.815401 12.315801 11.745351 12.724535 11 C 6.831176 6.638641 4.507509 3.998003 3.126325 12 C 6.899111 6.813116 2.996592 4.225678 3.718831 13 C 4.677230 6.147628 2.759887 2.414275 2.473312 14 C 3.359535 4.914013 2.964487 1.380168 1.915517 15 C 3.709634 3.696589 2.424011 2.484191 2.966584 16 C 3.605509 2.336928 3.596505 2.816311 3.211532 17 C 4.712919 1.342708 3.982284 4.138812 4.430469 18 C 5.633042 2.404982 3.561939 5.053012 5.374647 19 C 5.818244 3.570146 2.343105 4.847410 5.134443 20 C 5.124988 4.060584 1.354797 3.793062 4.076929 21 C 2.870446 4.867627 3.269954 2.402098 3.218900 22 C 1.744285 5.042009 4.697209 2.907071 3.875348 23 C 1.715802 6.063419 7.088607 4.511921 5.438543 24 C 2.544647 6.214714 6.694166 4.943093 5.918622 25 C 3.990977 7.241671 7.747298 6.396759 7.374988 26 C 4.709898 8.109881 9.081954 7.369471 8.333934 27 C 6.083610 9.197987 10.124807 8.699471 9.670595 28 C 6.771213 9.509067 10.016313 9.166811 10.146206 29 C 6.299676 8.787049 8.828869 8.412616 9.382744 30 C 4.983826 7.641770 7.617013 7.029264 7.998796 31 C 8.201434 10.769396 11.273177 10.593163 11.572492 32 H 7.344925 6.951566 5.484372 4.581113 3.628964 33 H 7.405093 7.244384 2.704389 4.915658 4.562603 34 H 3.021961 2.588102 4.470257 2.446242 2.848708 35 H 6.254076 2.678410 4.492637 6.023039 6.395893 36 H 3.736208 5.610334 3.080344 3.329087 4.064870 37 H 2.446175 6.671816 8.122646 5.281404 6.152159 38 H 4.436220 8.107200 9.418012 7.231315 8.163236 39 H 6.781597 9.952934 11.138724 9.495485 10.453955 40 H 7.123333 9.269836 8.970143 9.025093 9.977526 41 H 4.914173 7.227670 6.692328 6.572704 7.515091 42 H 5.277814 6.488180 2.223351 3.351321 3.508544 43 H 4.675309 6.978429 3.801482 2.605823 2.691575 6 7 8 9 10 6 N 0.000000 7 N 2.248480 0.000000 8 N 2.185085 1.355092 0.000000 9 N 8.206038 6.633518 6.149451 0.000000 10 N 15.709148 14.236019 13.659592 7.611337 0.000000 11 C 1.352917 1.319464 2.090999 7.838388 15.439658 12 C 1.319480 2.198252 1.341072 7.206073 14.606529 13 C 3.609262 2.432316 1.453142 4.883764 12.306258 14 C 4.483603 2.897367 2.443683 3.775365 11.366963 15 C 4.979081 3.820511 3.322911 3.616009 10.989790 16 C 5.603282 4.325663 4.244869 4.047850 11.164262 17 C 6.213037 5.297143 5.185722 4.847302 11.415935 18 C 6.499729 5.970414 5.560101 5.113966 11.273707 19 C 5.738320 5.446044 4.775998 5.062327 11.470480 20 C 4.827171 4.349466 3.566837 4.539842 11.489433 21 C 5.803810 4.365322 3.776237 2.407751 9.942167 22 C 7.095639 5.406098 5.046483 1.298625 8.870143 23 C 9.185033 7.243850 7.167170 2.301982 7.770026 24 C 9.314488 7.569937 7.250268 1.377209 6.861934 25 C 10.647140 8.982355 8.575897 2.457466 5.387553 26 C 11.821460 10.041290 9.745947 3.742113 4.826959 27 C 13.057333 11.341057 10.976794 4.877091 3.506019 28 C 13.241720 11.693469 11.178359 5.071639 2.591404 29 C 12.212195 10.805796 10.181383 4.217585 3.507912 30 C 10.884364 9.434557 8.844008 2.833463 4.829404 31 C 14.601951 13.098275 12.546057 6.472159 1.157121 32 H 2.148865 2.100124 3.132330 8.599352 16.209106 33 H 2.146859 3.227251 2.130203 7.348838 14.522844 34 H 5.891923 4.292550 4.494116 4.143548 11.260726 35 H 7.544671 7.054001 6.640861 5.534303 11.011845 36 H 6.065525 4.910935 4.057072 2.556480 9.688789 37 H 10.036431 8.012979 8.054082 3.344586 7.738097 38 H 11.858345 9.954525 9.801513 4.101841 5.627791 39 H 13.965013 12.178296 11.883040 5.842776 3.485889 40 H 12.534351 11.281359 10.551435 4.846729 3.489229 41 H 10.109616 8.807666 8.110387 2.452226 5.647631 42 H 3.933072 3.308095 2.067053 4.951181 12.111358 43 H 4.152165 2.771929 2.082396 5.052999 12.335687 11 12 13 14 15 11 C 0.000000 12 C 2.090412 0.000000 13 C 3.480841 2.540714 0.000000 14 C 4.075156 3.610717 1.516132 0.000000 15 C 4.745253 4.148113 2.689272 1.559117 0.000000 16 C 5.149585 5.060815 3.900181 2.590412 1.483201 17 C 5.900844 5.761479 4.990783 3.821331 2.454759 18 C 6.482506 5.909167 5.304284 4.364471 2.818442 19 C 5.934161 4.986498 4.492691 3.866292 2.424477 20 C 4.979040 3.930201 3.169323 2.667268 1.473149 21 C 5.513075 4.808451 2.595703 1.470987 1.576522 22 C 6.628331 6.180974 3.869450 2.619279 2.688773 23 C 8.499565 8.397399 6.063915 4.791370 4.901567 24 C 8.811891 8.385843 6.018212 4.834588 4.749527 25 C 10.215423 9.658238 7.290399 6.184944 5.985227 26 C 11.294755 10.882964 8.484968 7.339686 7.200289 27 C 12.588179 12.073189 9.680568 8.584518 8.374273 28 C 12.909649 12.179320 9.844220 8.843370 8.523869 29 C 11.984860 11.105208 8.841670 7.917977 7.531753 30 C 10.620487 9.802512 7.517722 6.550611 6.204230 31 C 14.307146 13.515055 11.199594 10.235844 9.880617 32 H 1.080486 3.134307 4.463477 4.898274 5.531657 33 H 3.148322 1.079842 2.883077 4.049003 4.420941 34 H 5.199378 5.468735 4.173112 2.767734 2.221601 35 H 7.549740 6.960684 6.335672 5.359033 3.802501 36 H 5.990843 4.920070 2.755583 2.180531 2.208089 37 H 9.262757 9.314545 7.004149 5.731686 5.879415 38 H 11.217235 11.001663 8.603043 7.405039 7.371947 39 H 13.435805 13.013876 10.603844 9.482849 9.310563 40 H 12.417878 11.381241 9.211986 8.390399 7.930555 41 H 9.949013 8.987356 6.788424 5.914022 5.499630 42 H 4.146600 2.668442 1.085588 2.172680 2.892590 43 H 3.888867 3.185788 1.093173 2.118522 3.549012 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412690 1.450700 0.000000 19 C 2.755346 2.366037 1.343566 0.000000 20 C 2.439536 2.729381 2.352200 1.328375 0.000000 21 C 2.641402 3.734966 4.061884 3.635741 2.647841 22 C 3.126727 4.172729 4.688382 4.609647 3.885953 23 C 4.789063 5.656995 6.389174 6.668921 6.161818 24 C 4.881468 5.633460 6.062432 6.221518 5.788933 25 C 6.133501 6.713326 6.954398 7.133778 6.847630 26 C 7.193929 7.751119 8.102288 8.400473 8.144872 27 C 8.399816 8.856236 9.074031 9.368557 9.202106 28 C 8.690720 9.058579 9.053337 9.246577 9.154413 29 C 7.842470 8.194524 8.047144 8.117399 8.027102 30 C 6.536649 6.988120 6.937719 6.984067 6.795199 31 C 10.052298 10.349321 10.260540 10.456313 10.431632 32 H 5.707137 6.395986 7.104975 6.702816 5.843515 33 H 5.499142 6.098855 5.993456 4.898842 3.899925 34 H 1.081342 2.107247 3.396994 3.836319 3.427529 35 H 3.303192 2.189373 1.088201 2.158203 3.323845 36 H 3.480514 4.387693 4.377211 3.700435 2.720738 37 H 5.620553 6.437172 7.257234 7.639189 7.172935 38 H 7.235792 7.857470 8.391313 8.764742 8.456303 39 H 9.254217 9.705920 9.994671 10.353018 10.193441 40 H 8.340566 8.612017 8.286859 8.266732 8.243969 41 H 5.995400 6.432122 6.237839 6.140184 5.939294 42 H 4.295665 5.226593 5.241910 4.225726 2.928745 43 H 4.685087 5.877601 6.282957 5.519451 4.196165 21 22 23 24 25 21 C 0.000000 22 C 1.477076 0.000000 23 C 3.889297 2.423921 0.000000 24 C 3.614453 2.219498 1.365052 0.000000 25 C 4.861826 3.587524 2.540065 1.474533 0.000000 26 C 6.101338 4.727548 3.027561 2.508220 1.398954 27 C 7.280547 5.975292 4.409823 3.777433 2.419831 28 C 7.444264 6.306783 5.214882 4.270546 2.796150 29 C 6.473030 5.509900 4.953625 3.761357 2.419430 30 C 5.114913 4.125792 3.772255 2.483429 1.398191 31 C 8.820022 7.723171 6.625685 5.704817 4.230432 32 H 6.346441 7.349427 9.047336 9.483744 10.918709 33 H 5.014375 6.460343 8.787001 8.611453 9.787966 34 H 2.965793 3.099518 4.347785 4.738348 6.079854 35 H 4.882308 5.318547 6.780639 6.367324 7.077532 36 H 1.084848 2.122339 4.471741 3.899929 4.927824 37 H 4.931525 3.482421 1.079474 2.207468 2.944377 38 H 6.306453 4.853454 2.728476 2.737222 2.159557 39 H 8.227399 6.870734 5.070064 4.651808 3.402507 40 H 6.926354 6.141585 5.894632 4.628746 3.402124 41 H 4.449263 3.719675 4.034780 2.670173 2.141791 42 H 2.762322 4.151338 6.480790 6.206919 7.346702 43 H 3.051586 4.062948 6.029296 6.066477 7.330981 26 27 28 29 30 26 C 0.000000 27 C 1.383372 0.000000 28 C 2.406702 1.398057 0.000000 29 C 2.781396 2.418758 1.397089 0.000000 30 C 2.407702 2.782316 2.407242 1.384353 0.000000 31 C 3.718001 2.453082 1.434283 2.453903 3.719632 32 H 11.931993 13.254948 13.654620 12.787334 11.411799 33 H 11.073509 12.193514 12.177062 11.026740 9.779509 34 H 6.998417 8.276222 8.737280 8.028146 6.703557 35 H 8.165137 9.023195 8.931062 7.952808 6.969075 36 H 6.257207 7.314286 7.289979 6.190711 4.903183 37 H 2.915438 4.251256 5.292286 5.314104 4.314565 38 H 1.083929 2.129327 3.382725 3.865250 3.396118 39 H 2.145441 1.083809 2.153345 3.400158 3.866116 40 H 3.865306 3.400241 2.152289 1.083919 2.146228 41 H 3.385030 3.864870 3.392169 2.145579 1.082620 42 H 8.623618 9.729416 9.738164 8.632992 7.369917 43 H 8.450643 9.652089 9.877922 8.945219 7.636589 31 32 33 34 35 31 C 0.000000 32 H 15.066838 0.000000 33 H 13.464108 4.163102 0.000000 34 H 10.129624 5.620914 6.059250 0.000000 35 H 10.053173 8.144204 6.988791 4.186836 0.000000 36 H 8.603730 6.919755 4.897317 3.974484 5.127456 37 H 6.632473 9.730322 9.760001 5.052990 7.593234 38 H 4.580555 11.775610 11.292848 6.880614 8.509565 39 H 2.671751 14.060012 13.175155 9.051119 9.921709 40 H 2.673081 13.269015 11.202218 8.645145 8.134511 41 H 4.596751 10.791995 8.890189 6.308384 6.316072 42 H 11.039418 5.196739 2.577335 4.781797 6.218033 43 H 11.230760 4.791357 3.556569 4.774048 7.295378 36 37 38 39 40 36 H 0.000000 37 H 5.543361 0.000000 38 H 6.620980 2.248329 0.000000 39 H 8.318119 4.700212 2.453255 0.000000 40 H 6.500377 6.335800 4.949137 4.294185 0.000000 41 H 4.084420 4.785095 4.287367 4.948678 2.478726 42 H 2.504217 7.485121 8.872983 10.705460 8.880815 43 H 3.185354 6.905772 8.513125 10.534484 9.361860 41 42 43 41 H 0.000000 42 H 6.533227 0.000000 43 H 6.985146 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185915 0.0636868 0.0615236 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3656240139 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000354 -0.000243 0.000162 Rot= 1.000000 0.000005 -0.000003 -0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3315 2663. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2685 1791. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005501 A.U. after 6 cycles NFock= 6 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 -0.000003425 0.000002558 -0.000002032 2 9 0.000010682 0.000008288 0.000003021 3 9 0.000010109 0.000000302 -0.000005265 4 8 -0.000002775 0.000005190 0.000008024 5 1 0.000002706 -0.000003022 -0.000011816 6 7 -0.000009670 0.000003998 0.000011759 7 7 -0.000004559 -0.000004964 -0.000001233 8 7 -0.000001957 0.000004968 0.000012266 9 7 -0.000001060 0.000000463 -0.000002682 10 7 -0.000003467 0.000005652 0.000008074 11 6 0.000011106 0.000002792 -0.000003204 12 6 0.000009295 -0.000005494 -0.000020275 13 6 0.000002249 -0.000000673 -0.000004318 14 6 -0.000011829 -0.000005040 0.000007406 15 6 0.000010599 0.000002316 -0.000010941 16 6 0.000003146 -0.000002863 0.000000691 17 6 -0.000014200 -0.000006964 -0.000002898 18 6 0.000005003 0.000003633 -0.000001422 19 6 0.000002631 0.000001303 0.000004943 20 6 -0.000012900 -0.000005139 0.000005607 21 6 0.000001904 0.000003981 0.000004546 22 6 0.000002602 0.000000139 0.000002068 23 6 0.000000917 -0.000004963 0.000000881 24 6 -0.000002303 0.000000716 0.000000313 25 6 -0.000001191 -0.000004722 -0.000001609 26 6 -0.000003196 0.000001268 0.000003721 27 6 0.000000520 -0.000002665 -0.000004619 28 6 -0.000000222 0.000005140 -0.000000458 29 6 0.000000116 -0.000005740 -0.000004610 30 6 0.000003114 0.000008160 0.000004639 31 6 0.000003579 -0.000007721 -0.000006517 32 1 -0.000000997 -0.000000356 0.000001487 33 1 0.000000489 -0.000001406 0.000000816 34 1 -0.000000224 0.000000956 -0.000000049 35 1 -0.000001103 -0.000000351 -0.000001013 36 1 -0.000001492 -0.000001137 0.000002073 37 1 -0.000000214 0.000001774 0.000001586 38 1 -0.000001878 0.000001016 -0.000000933 39 1 -0.000001285 0.000000168 0.000000084 40 1 0.000000567 0.000000898 0.000000527 41 1 -0.000000556 -0.000001285 0.000000341 42 1 0.000001077 -0.000000545 0.000000032 43 1 -0.000001910 -0.000000624 0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020275 RMS 0.000005144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012517 RMS 0.000002431 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= -8.72D-09 DEPred=-7.92D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.49D-03 DXMaxT set to 2.33D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00148 0.00398 0.00790 0.01080 0.01184 Eigenvalues --- 0.01452 0.01522 0.01665 0.01748 0.01803 Eigenvalues --- 0.01868 0.01880 0.02018 0.02088 0.02116 Eigenvalues --- 0.02119 0.02171 0.02177 0.02207 0.02209 Eigenvalues --- 0.02227 0.02235 0.02239 0.02313 0.02392 Eigenvalues --- 0.02428 0.02523 0.02524 0.02548 0.02581 Eigenvalues --- 0.02655 0.02926 0.03245 0.04427 0.04931 Eigenvalues --- 0.05253 0.05363 0.05737 0.06176 0.06649 Eigenvalues --- 0.08341 0.09153 0.09249 0.11252 0.13042 Eigenvalues --- 0.13384 0.15780 0.15924 0.15988 0.15990 Eigenvalues --- 0.16000 0.16001 0.16010 0.16055 0.16165 Eigenvalues --- 0.16636 0.17464 0.17779 0.20308 0.21106 Eigenvalues --- 0.22049 0.22676 0.22976 0.23123 0.23427 Eigenvalues --- 0.23926 0.24165 0.24424 0.24618 0.24910 Eigenvalues --- 0.24996 0.25055 0.25619 0.25917 0.27265 Eigenvalues --- 0.28282 0.30251 0.30764 0.31050 0.32394 Eigenvalues --- 0.33175 0.33279 0.34323 0.34605 0.34990 Eigenvalues --- 0.35106 0.35311 0.35354 0.35406 0.35454 Eigenvalues --- 0.35474 0.35488 0.35664 0.35800 0.35818 Eigenvalues --- 0.35968 0.36047 0.36374 0.36971 0.40463 Eigenvalues --- 0.42190 0.42739 0.45986 0.46062 0.46503 Eigenvalues --- 0.47062 0.47979 0.48198 0.49223 0.49811 Eigenvalues --- 0.50332 0.51700 0.52502 0.52749 0.54745 Eigenvalues --- 0.55388 0.56066 0.58674 0.59718 0.61014 Eigenvalues --- 0.64848 0.66838 1.37403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.58190873D-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: 1.77044 -0.77044 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034221 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 -0.00002 0.00000 -0.00001 3.29621 R2 3.24240 0.00000 0.00000 0.00000 0.00001 3.24240 R3 2.53735 -0.00001 0.00002 -0.00002 0.00001 2.53736 R4 2.56020 0.00001 -0.00001 0.00001 -0.00000 2.56019 R5 1.85438 0.00001 0.00001 0.00001 0.00002 1.85439 R6 2.60814 -0.00000 -0.00002 0.00000 -0.00002 2.60812 R7 2.55664 -0.00000 -0.00001 -0.00000 -0.00001 2.55663 R8 2.49346 -0.00001 0.00001 -0.00001 -0.00000 2.49345 R9 2.56075 0.00000 -0.00001 0.00001 -0.00000 2.56075 R10 2.49342 0.00000 0.00001 -0.00000 0.00001 2.49343 R11 2.53426 0.00001 -0.00000 0.00001 0.00001 2.53426 R12 2.74604 -0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45405 -0.00000 0.00000 -0.00000 0.00000 2.45405 R14 2.60255 0.00000 -0.00001 0.00000 -0.00000 2.60255 R15 2.18664 0.00001 -0.00000 0.00000 -0.00000 2.18664 R16 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 R17 2.04061 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R18 2.86507 0.00000 -0.00001 0.00001 0.00000 2.86508 R19 2.05146 0.00000 -0.00000 0.00000 -0.00000 2.05146 R20 2.06580 -0.00000 0.00000 -0.00000 0.00000 2.06580 R21 2.94630 -0.00001 0.00008 -0.00005 0.00003 2.94633 R22 2.77976 0.00000 -0.00001 0.00001 0.00000 2.77976 R23 2.80284 0.00000 -0.00001 0.00001 -0.00000 2.80284 R24 2.78385 -0.00001 -0.00002 -0.00000 -0.00002 2.78383 R25 2.97920 0.00000 -0.00001 0.00001 0.00000 2.97920 R26 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.74143 0.00000 -0.00003 0.00002 -0.00001 2.74141 R29 2.53897 -0.00000 0.00002 -0.00001 0.00001 2.53898 R30 2.05640 0.00000 -0.00000 0.00000 0.00000 2.05640 R31 2.51027 -0.00000 0.00002 -0.00001 0.00001 2.51028 R32 2.79127 0.00000 -0.00000 0.00000 0.00000 2.79127 R33 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R34 2.57957 0.00000 0.00000 -0.00000 0.00000 2.57958 R35 2.03991 -0.00000 -0.00000 0.00000 -0.00000 2.03991 R36 2.78646 -0.00000 0.00000 -0.00000 0.00000 2.78646 R37 2.64364 0.00000 0.00000 -0.00000 0.00000 2.64364 R38 2.64220 0.00000 -0.00000 0.00001 0.00000 2.64220 R39 2.61419 -0.00000 -0.00000 -0.00000 -0.00001 2.61419 R40 2.04833 -0.00000 -0.00000 0.00000 -0.00000 2.04833 R41 2.64194 0.00000 0.00000 0.00000 0.00000 2.64195 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.64012 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R44 2.71040 0.00000 0.00000 -0.00000 0.00000 2.71041 R45 2.61605 -0.00000 0.00000 -0.00000 -0.00000 2.61605 R46 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R47 2.04585 -0.00000 -0.00000 -0.00000 -0.00000 2.04585 A1 1.55223 0.00000 0.00000 0.00000 0.00001 1.55224 A2 1.87115 -0.00000 0.00002 -0.00001 0.00001 1.87117 A3 1.79633 0.00000 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-0.00000 -0.00087 D109 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D110 3.14114 -0.00000 -0.00001 -0.00000 -0.00001 3.14113 D111 -3.14100 -0.00000 -0.00001 -0.00000 -0.00001 -3.14100 D112 0.00011 -0.00000 -0.00001 -0.00000 -0.00001 0.00011 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001953 0.000006 NO RMS Displacement 0.000342 0.000004 NO Predicted change in Energy=-4.936760D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.680662 5.296170 7.290910 2 9 0 -1.137088 7.907008 3.755966 3 9 0 3.819679 9.714125 3.896038 4 8 0 3.132601 5.687115 4.876412 5 1 0 3.390281 5.428961 3.965416 6 7 0 5.358575 7.366001 0.981240 7 7 0 4.540222 5.972703 2.544798 8 7 0 5.011575 7.104155 3.122648 9 7 0 2.004644 7.549916 8.468255 10 7 0 -0.402961 9.353938 15.459774 11 6 0 4.768483 6.181400 1.262090 12 6 0 5.489105 7.920175 2.171566 13 6 0 4.924416 7.274576 4.563130 14 6 0 3.515567 7.001375 5.052177 15 6 0 2.372968 8.052122 4.906258 16 6 0 1.032910 7.533402 4.538759 17 6 0 0.077269 8.367800 4.096381 18 6 0 0.273102 9.800321 4.214889 19 6 0 1.550121 10.217172 4.189610 20 6 0 2.587049 9.405889 4.366235 21 6 0 3.013619 7.630256 6.283583 22 6 0 2.262602 6.939393 7.351496 23 6 0 1.047051 5.496032 8.872864 24 6 0 1.313117 6.747587 9.348459 25 6 0 0.937684 7.290944 10.666815 26 6 0 0.273828 6.509886 11.618823 27 6 0 -0.073228 7.035515 12.850478 28 6 0 0.242111 8.363367 13.153688 29 6 0 0.906096 9.152826 12.211493 30 6 0 1.248372 8.617328 10.981648 31 6 0 -0.114953 8.912066 14.429857 32 1 0 4.499567 5.453437 0.510292 33 1 0 5.908355 8.891419 2.388297 34 1 0 0.829083 6.476540 4.642657 35 1 0 -0.576137 10.417967 4.500348 36 1 0 3.614769 8.436063 6.691245 37 1 0 0.523618 4.686144 9.358006 38 1 0 0.024322 5.477524 11.402316 39 1 0 -0.587233 6.422834 13.581959 40 1 0 1.150289 10.182253 12.447144 41 1 0 1.762617 9.222073 10.245511 42 1 0 5.254772 8.279939 4.805227 43 1 0 5.585497 6.550281 5.046240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220347 0.000000 3 F 5.968155 5.277767 0.000000 4 O 2.844427 4.941009 4.201193 0.000000 5 H 3.741569 5.165428 4.307183 0.981303 0.000000 6 N 7.590993 7.084167 4.046966 4.790196 4.065908 7 N 5.582147 6.118849 4.042682 2.738500 1.906876 8 N 5.633666 6.233114 2.971648 2.935001 2.478936 9 N 2.563294 5.674827 5.374321 4.200434 5.166623 10 N 9.356137 11.815738 12.315860 11.745353 12.724558 11 C 6.831174 6.638743 4.507556 3.997968 3.126272 12 C 6.899081 6.812997 2.996505 4.225619 3.718751 13 C 4.677265 6.147626 2.759865 2.414286 2.473282 14 C 3.359542 4.914014 2.964483 1.380157 1.915523 15 C 3.709598 3.696583 2.424000 2.484187 2.966661 16 C 3.605430 2.336929 3.596488 2.816290 3.211634 17 C 4.712832 1.342712 3.982256 4.138789 4.430572 18 C 5.632984 2.404970 3.561925 5.053000 5.374740 19 C 5.818192 3.570153 2.343103 4.847407 5.134531 20 C 5.124944 4.060575 1.354796 3.793044 4.076983 21 C 2.870442 4.867628 3.269957 2.402100 3.218924 22 C 1.744278 5.042024 4.697214 2.907084 3.875383 23 C 1.715805 6.063490 7.088623 4.511946 5.438591 24 C 2.544643 6.214800 6.694184 4.943109 5.918660 25 C 3.990974 7.241826 7.747330 6.396772 7.375023 26 C 4.709896 8.109695 9.081939 7.369507 8.333985 27 C 6.083605 9.197905 10.124805 8.699497 9.670638 28 C 6.771211 9.509345 10.016369 9.166818 10.146234 29 C 6.299674 8.787639 8.828977 8.412603 9.382757 30 C 4.983825 7.642347 7.617117 7.029251 7.998810 31 C 8.201434 10.769720 11.273242 10.593169 11.572520 32 H 7.344912 6.951711 5.484432 4.581071 3.628912 33 H 7.405053 7.244159 2.704200 4.915596 4.562523 34 H 3.021871 2.588105 4.470243 2.446228 2.848826 35 H 6.254053 2.678374 4.492637 6.023050 6.395999 36 H 3.736214 5.610340 3.080360 3.329087 4.064874 37 H 2.446174 6.671938 8.122667 5.281422 6.152199 38 H 4.436216 8.106661 9.417948 7.231373 8.163304 39 H 6.781594 9.952651 11.138696 9.495525 10.454009 40 H 7.123332 9.270675 8.970296 9.025066 9.977528 41 H 4.914174 7.228547 6.692491 6.572671 7.515090 42 H 5.277855 6.488135 2.223288 3.351329 3.508515 43 H 4.675368 6.978443 3.801446 2.605877 2.691563 6 7 8 9 10 6 N 0.000000 7 N 2.248487 0.000000 8 N 2.185086 1.355090 0.000000 9 N 8.205977 6.633559 6.149459 0.000000 10 N 15.709077 14.236026 13.659553 7.611333 0.000000 11 C 1.352910 1.319468 2.090992 7.838396 15.439658 12 C 1.319478 2.198256 1.341075 7.206028 14.606456 13 C 3.609264 2.432313 1.453144 4.883736 12.306158 14 C 4.483542 2.897419 2.443703 3.775364 11.366947 15 C 4.978993 3.820664 3.322973 3.616033 10.989868 16 C 5.603154 4.325842 4.244926 4.047898 11.164436 17 C 6.212881 5.297344 5.185781 4.847369 11.416207 18 C 6.499572 5.970610 5.560164 5.114067 11.274030 19 C 5.738217 5.446250 4.776080 5.062376 11.470671 20 C 4.827078 4.349631 3.566905 4.539867 11.489537 21 C 5.803748 4.365378 3.776258 2.407753 9.942161 22 C 7.095575 5.406144 5.046498 1.298627 8.870143 23 C 9.184974 7.243886 7.167181 2.301984 7.770029 24 C 9.314425 7.569972 7.250273 1.377208 6.861935 25 C 10.647078 8.982383 8.575892 2.457466 5.387553 26 C 11.821410 10.041345 9.745993 3.742120 4.826964 27 C 13.057278 11.341100 10.976821 4.877094 3.506028 28 C 13.241655 11.693486 11.178335 5.071638 2.591405 29 C 12.212121 10.805789 10.181312 4.217578 3.507905 30 C 10.884289 9.434552 8.843940 2.833454 4.829400 31 C 14.601888 13.098289 12.546028 6.472160 1.157120 32 H 2.148858 2.100120 3.132320 8.599363 16.209124 33 H 2.146850 3.227257 2.130211 7.348774 14.522745 34 H 5.891809 4.292717 4.494170 4.143583 11.260878 35 H 7.544496 7.054197 6.640929 5.534477 11.012318 36 H 6.065480 4.910971 4.057084 2.556467 9.688743 37 H 10.036366 8.012999 8.054081 3.344590 7.738115 38 H 11.858306 9.954607 9.801608 4.101854 5.627799 39 H 13.964967 12.178356 11.883098 5.842783 3.485902 40 H 12.534269 11.281331 10.551324 4.846719 3.489216 41 H 10.109532 8.807638 8.110270 2.452209 5.647623 42 H 3.933056 3.308090 2.067048 4.951165 12.111266 43 H 4.152242 2.771897 2.082395 5.052916 12.335469 11 12 13 14 15 11 C 0.000000 12 C 2.090403 0.000000 13 C 3.480835 2.540718 0.000000 14 C 4.075158 3.610674 1.516133 0.000000 15 C 4.745319 4.148043 2.689275 1.559132 0.000000 16 C 5.149658 5.060718 3.900180 2.590413 1.483200 17 C 5.900935 5.761358 4.990774 3.821329 2.454748 18 C 6.482597 5.909044 5.304280 4.364486 2.818445 19 C 5.934280 4.986410 4.492689 3.866310 2.424481 20 C 4.979127 3.930120 3.169313 2.667274 1.473140 21 C 5.513087 4.808406 2.595692 1.470988 1.576524 22 C 6.628337 6.180932 3.869442 2.619280 2.688779 23 C 8.499569 8.397363 6.063908 4.791375 4.901593 24 C 8.811895 8.385799 6.018187 4.834588 4.749552 25 C 10.215428 9.658189 7.290355 6.184941 5.985269 26 C 11.294766 10.882954 8.485017 7.339705 7.200236 27 C 12.588186 12.073166 9.680585 8.584528 8.374246 28 C 12.909653 12.179260 9.844142 8.843361 8.523939 29 C 11.984859 11.105113 8.841503 7.917948 7.531914 30 C 10.620487 9.802417 7.517557 6.550581 6.204397 31 C 14.307152 13.514992 11.199506 10.235835 9.880698 32 H 1.080485 3.134297 4.463468 4.898274 5.531736 33 H 3.148310 1.079841 2.883091 4.048945 4.420804 34 H 5.199443 5.468654 4.173121 2.767735 2.221605 35 H 7.549820 6.960557 6.335688 5.359073 3.802527 36 H 5.990851 4.920038 2.755558 2.180532 2.208090 37 H 9.262749 9.314501 7.004130 5.731685 5.879452 38 H 11.217250 11.001689 8.603185 7.405078 7.371802 39 H 13.435816 13.013876 10.603915 9.482872 9.310486 40 H 12.417874 11.381117 9.211748 8.390356 7.930786 41 H 9.949009 8.987226 6.788164 5.913971 5.499904 42 H 4.146585 2.668429 1.085587 2.172681 2.892559 43 H 3.888879 3.185852 1.093173 2.118521 3.549008 16 17 18 19 20 16 C 0.000000 17 C 1.343565 0.000000 18 C 2.412700 1.450693 0.000000 19 C 2.755365 2.366043 1.343571 0.000000 20 C 2.439533 2.729367 2.352198 1.328381 0.000000 21 C 2.641401 3.734966 4.061910 3.635751 2.647840 22 C 3.126736 4.172744 4.688424 4.609662 3.885955 23 C 4.789107 5.657059 6.389259 6.668966 6.161840 24 C 4.881520 5.633537 6.062537 6.221569 5.788958 25 C 6.133590 6.713459 6.954566 7.133868 6.847679 26 C 7.193823 7.750974 8.102172 8.400363 8.144805 27 C 8.399768 8.856176 9.074001 9.368503 9.202072 28 C 8.690869 9.058808 9.053614 9.246739 9.154503 29 C 7.842797 8.195015 8.047708 8.117772 8.027311 30 C 6.536983 6.988609 6.938275 6.984436 6.795409 31 C 10.052469 10.349585 10.260856 10.456503 10.431739 32 H 5.707234 6.396113 7.105101 6.702969 5.843621 33 H 5.498969 6.098630 5.993215 4.898628 3.899743 34 H 1.081341 2.107251 3.397002 3.836337 3.427527 35 H 3.303214 2.189364 1.088201 2.158206 3.323859 36 H 3.480516 4.387697 4.377246 3.700446 2.720743 37 H 5.620622 6.437275 7.257356 7.639260 7.172971 38 H 7.235489 7.857047 8.390922 8.764443 8.456126 39 H 9.254063 9.705702 9.994478 10.352850 10.193343 40 H 8.341028 8.612715 8.287663 8.267282 8.244277 41 H 5.995924 6.432883 6.238705 6.140792 5.939644 42 H 4.295630 5.226539 5.241860 4.225671 2.928690 43 H 4.685095 5.877600 6.282949 5.519435 4.196140 21 22 23 24 25 21 C 0.000000 22 C 1.477076 0.000000 23 C 3.889302 2.423926 0.000000 24 C 3.614454 2.219499 1.365053 0.000000 25 C 4.861827 3.587526 2.540065 1.474533 0.000000 26 C 6.101349 4.727555 3.027550 2.508221 1.398955 27 C 7.280552 5.975295 4.409812 3.777432 2.419829 28 C 7.444263 6.306784 5.214882 4.270547 2.796149 29 C 6.473020 5.509898 4.953630 3.761357 2.419428 30 C 5.114902 4.125789 3.772265 2.483431 1.398192 31 C 8.820021 7.723174 6.625686 5.704819 4.230434 32 H 6.346454 7.349432 9.047336 9.483749 10.918718 33 H 5.014308 6.460283 8.786953 8.611393 9.787898 34 H 2.965788 3.099519 4.347823 4.738389 6.079929 35 H 4.882377 5.318643 6.780788 6.367508 7.077799 36 H 1.084848 2.122336 4.471736 3.899916 4.927803 37 H 4.931528 3.482424 1.079474 2.207475 2.944387 38 H 6.306471 4.853464 2.728451 2.737222 2.159557 39 H 8.227411 6.870740 5.070051 4.651808 3.402506 40 H 6.926339 6.141581 5.894642 4.628747 3.402123 41 H 4.449243 3.719670 4.034796 2.670175 2.141792 42 H 2.762316 4.151340 6.480796 6.206908 7.346671 43 H 3.051544 4.062910 6.029260 6.066403 7.330867 26 27 28 29 30 26 C 0.000000 27 C 1.383369 0.000000 28 C 2.406701 1.398058 0.000000 29 C 2.781394 2.418756 1.397087 0.000000 30 C 2.407703 2.782316 2.407242 1.384352 0.000000 31 C 3.718002 2.453085 1.434285 2.453904 3.719633 32 H 11.931991 13.254947 13.654637 12.787362 11.411827 33 H 11.073491 12.193480 12.176979 11.026610 9.779379 34 H 6.998308 8.276168 8.737409 8.028432 6.703849 35 H 8.165061 9.023224 8.931473 7.953575 6.969820 36 H 6.257241 7.314302 7.289944 6.190622 4.903086 37 H 2.915428 4.251251 5.292298 5.314125 4.314590 38 H 1.083928 2.129325 3.382725 3.865247 3.396120 39 H 2.145439 1.083809 2.153345 3.400156 3.866117 40 H 3.865305 3.400241 2.152287 1.083920 2.146227 41 H 3.385031 3.864870 3.392169 2.145579 1.082619 42 H 8.623686 9.729452 9.738097 8.632826 7.369752 43 H 8.450698 9.652085 9.877741 8.944881 7.636256 31 32 33 34 35 31 C 0.000000 32 H 15.066859 0.000000 33 H 13.464020 4.163089 0.000000 34 H 10.129773 5.620999 6.059108 0.000000 35 H 10.053635 8.144316 6.988545 4.186854 0.000000 36 H 8.603693 6.919763 4.897270 3.974481 5.127541 37 H 6.632486 9.730311 9.759947 5.053053 7.593425 38 H 4.580555 11.775593 11.292877 6.880311 8.509154 39 H 2.671752 14.060005 13.175152 9.050965 9.921536 40 H 2.673082 13.269055 11.202047 8.645549 8.135581 41 H 4.596752 10.792035 8.890011 6.308837 6.317186 42 H 11.039340 5.196722 2.577330 4.781778 6.218008 43 H 11.230558 4.791361 3.556660 4.774075 7.295391 36 37 38 39 40 36 H 0.000000 37 H 5.543349 0.000000 38 H 6.621062 2.248285 0.000000 39 H 8.318164 4.700198 2.453254 0.000000 40 H 6.500247 6.335828 4.949136 4.294184 0.000000 41 H 4.084248 4.785127 4.287368 4.948678 2.478725 42 H 2.504206 7.485116 8.873146 10.705553 8.880567 43 H 3.185276 6.905719 8.513353 10.534578 9.361393 41 42 43 41 H 0.000000 42 H 6.532951 0.000000 43 H 6.984648 1.777409 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185847 0.0636861 0.0615237 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3621317494 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000155 -0.000160 0.000104 Rot= 1.000000 0.000003 -0.000003 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1991. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3135 2948. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1991. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1772 1239. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005502 A.U. after 6 cycles NFock= 6 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 0.000003416 -0.000003711 0.000001994 2 9 0.000012662 0.000008554 0.000003053 3 9 0.000010953 0.000002884 -0.000004925 4 8 0.000001292 -0.000002340 0.000001181 5 1 -0.000000335 -0.000000667 -0.000004651 6 7 0.000007794 -0.000002092 0.000013644 7 7 0.000001326 -0.000004334 -0.000005999 8 7 -0.000001384 0.000008458 0.000016217 9 7 0.000002403 -0.000000562 -0.000002121 10 7 -0.000003523 0.000005742 0.000011152 11 6 -0.000007477 -0.000000304 -0.000004038 12 6 -0.000000877 -0.000000154 -0.000018920 13 6 0.000007792 -0.000003318 -0.000003744 14 6 -0.000013517 0.000005009 0.000005490 15 6 0.000012341 -0.000004241 -0.000010587 16 6 0.000002179 0.000002081 0.000001361 17 6 -0.000017433 -0.000011713 -0.000004803 18 6 0.000008195 0.000008113 0.000001296 19 6 0.000003118 -0.000002937 0.000001868 20 6 -0.000017389 -0.000001268 0.000005331 21 6 0.000000850 0.000002730 0.000002809 22 6 -0.000003109 0.000004520 0.000001171 23 6 -0.000004245 -0.000000956 -0.000005279 24 6 0.000000562 -0.000001207 0.000003206 25 6 -0.000000467 -0.000004204 -0.000001441 26 6 -0.000002314 0.000001032 0.000001181 27 6 -0.000000118 -0.000001373 -0.000001680 28 6 -0.000000375 0.000002865 0.000000924 29 6 0.000000467 -0.000002990 -0.000003693 30 6 0.000002148 0.000005881 0.000003983 31 6 0.000003359 -0.000007235 -0.000011340 32 1 -0.000000166 -0.000000983 0.000000619 33 1 -0.000000696 -0.000000674 0.000002345 34 1 -0.000000256 0.000000806 -0.000000253 35 1 -0.000000903 -0.000000723 -0.000000226 36 1 -0.000001468 -0.000001142 0.000002225 37 1 -0.000001143 0.000002325 0.000001353 38 1 -0.000001913 0.000001071 -0.000000631 39 1 -0.000001038 0.000000310 -0.000000282 40 1 0.000000452 0.000000229 0.000000468 41 1 -0.000000244 -0.000001158 0.000000078 42 1 0.000000680 -0.000001242 0.000001209 43 1 -0.000001597 -0.000001083 0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018920 RMS 0.000005386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014407 RMS 0.000002388 Search for a local minimum. Step number 16 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -5.06D-09 DEPred=-4.94D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.31D-03 DXMaxT set to 2.33D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00108 0.00334 0.00728 0.01073 0.01185 Eigenvalues --- 0.01452 0.01514 0.01694 0.01748 0.01803 Eigenvalues --- 0.01865 0.01884 0.02043 0.02078 0.02119 Eigenvalues --- 0.02120 0.02171 0.02176 0.02206 0.02209 Eigenvalues --- 0.02226 0.02235 0.02239 0.02313 0.02394 Eigenvalues --- 0.02452 0.02523 0.02547 0.02552 0.02576 Eigenvalues --- 0.02718 0.03009 0.04405 0.04679 0.05131 Eigenvalues --- 0.05403 0.05740 0.05776 0.06474 0.06795 Eigenvalues --- 0.08301 0.09136 0.09256 0.11199 0.13000 Eigenvalues --- 0.13633 0.15732 0.15943 0.15969 0.15990 Eigenvalues --- 0.16000 0.16001 0.16008 0.16041 0.16183 Eigenvalues --- 0.16587 0.17332 0.17787 0.20301 0.21152 Eigenvalues --- 0.22035 0.22708 0.22950 0.23254 0.23468 Eigenvalues --- 0.23913 0.24203 0.24354 0.24600 0.24918 Eigenvalues --- 0.24998 0.25073 0.25641 0.25883 0.27457 Eigenvalues --- 0.28177 0.30380 0.30546 0.31106 0.32439 Eigenvalues --- 0.33256 0.33501 0.34376 0.34644 0.34988 Eigenvalues --- 0.35114 0.35314 0.35358 0.35400 0.35450 Eigenvalues --- 0.35473 0.35479 0.35650 0.35810 0.35948 Eigenvalues --- 0.35984 0.36091 0.36508 0.37437 0.40561 Eigenvalues --- 0.42180 0.42737 0.45960 0.46084 0.46165 Eigenvalues --- 0.47051 0.48047 0.48223 0.49104 0.49720 Eigenvalues --- 0.50417 0.51567 0.52039 0.52627 0.53808 Eigenvalues --- 0.54832 0.56330 0.58101 0.58809 0.62231 Eigenvalues --- 0.64759 0.66388 1.36420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.45314890D-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: 1.94547 -0.94547 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040512 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29621 0.00000 -0.00001 0.00001 -0.00001 3.29620 R2 3.24240 -0.00000 0.00000 -0.00000 0.00000 3.24241 R3 2.53736 -0.00001 0.00001 -0.00002 -0.00001 2.53735 R4 2.56019 0.00001 -0.00000 0.00001 0.00001 2.56020 R5 1.85439 0.00000 0.00002 0.00000 0.00002 1.85442 R6 2.60812 0.00000 -0.00002 0.00001 -0.00001 2.60811 R7 2.55663 0.00000 -0.00001 0.00000 -0.00001 2.55662 R8 2.49345 -0.00001 -0.00000 -0.00001 -0.00001 2.49344 R9 2.56075 0.00001 -0.00000 0.00001 0.00000 2.56075 R10 2.49343 -0.00000 0.00001 -0.00000 0.00001 2.49344 R11 2.53426 0.00001 0.00001 0.00001 0.00001 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 0.00000 2.74605 R13 2.45405 -0.00000 0.00000 -0.00000 0.00000 2.45405 R14 2.60255 0.00000 -0.00000 0.00000 -0.00000 2.60254 R15 2.18664 0.00001 -0.00000 0.00000 0.00000 2.18664 R16 2.04182 0.00000 -0.00000 0.00000 -0.00000 2.04182 R17 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R18 2.86508 0.00000 0.00000 0.00001 0.00001 2.86509 R19 2.05146 -0.00000 -0.00000 -0.00000 -0.00000 2.05146 R20 2.06580 -0.00000 0.00000 -0.00000 -0.00000 2.06580 R21 2.94633 -0.00001 0.00003 -0.00002 0.00001 2.94634 R22 2.77976 0.00000 0.00000 0.00000 0.00000 2.77977 R23 2.80284 0.00000 -0.00000 0.00000 0.00000 2.80284 R24 2.78383 -0.00000 -0.00002 0.00000 -0.00001 2.78382 R25 2.97920 0.00000 0.00000 0.00001 0.00001 2.97921 R26 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.74141 0.00000 -0.00001 0.00001 -0.00000 2.74141 R29 2.53898 -0.00000 0.00001 -0.00001 0.00000 2.53898 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51028 -0.00000 0.00001 -0.00001 0.00000 2.51028 R32 2.79127 0.00000 0.00000 -0.00000 0.00000 2.79127 R33 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05006 R34 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R35 2.03991 -0.00000 -0.00000 -0.00000 -0.00000 2.03991 R36 2.78646 -0.00000 0.00000 0.00000 0.00000 2.78647 R37 2.64364 0.00000 0.00000 0.00000 0.00000 2.64364 R38 2.64220 0.00000 0.00000 0.00000 0.00001 2.64221 R39 2.61419 -0.00000 -0.00001 -0.00000 -0.00001 2.61418 R40 2.04833 -0.00000 -0.00000 -0.00000 -0.00000 2.04833 R41 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.64011 0.00000 -0.00000 0.00000 -0.00000 2.64011 R44 2.71041 -0.00000 0.00000 -0.00000 0.00000 2.71041 R45 2.61605 -0.00000 -0.00000 -0.00000 -0.00001 2.61604 R46 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R47 2.04585 -0.00000 -0.00000 -0.00000 -0.00000 2.04585 A1 1.55224 -0.00000 0.00001 -0.00001 0.00000 1.55224 A2 1.87117 -0.00000 0.00001 0.00000 0.00002 1.87118 A3 1.79633 0.00001 -0.00000 0.00000 0.00000 1.79633 A4 1.79498 0.00000 -0.00001 0.00001 -0.00000 1.79498 A5 1.90657 -0.00001 0.00000 -0.00001 -0.00001 1.90656 A6 2.09413 -0.00000 -0.00000 -0.00000 -0.00001 2.09413 A7 2.28235 0.00001 -0.00000 0.00002 0.00002 2.28237 A8 1.95570 0.00000 0.00000 -0.00000 -0.00000 1.95570 A9 1.99956 -0.00000 0.00001 -0.00001 0.00000 1.99957 A10 2.15800 0.00000 0.00000 0.00001 0.00001 2.15801 A11 2.12562 0.00000 -0.00001 0.00000 -0.00001 2.12561 A12 1.92729 0.00000 -0.00000 0.00001 0.00000 1.92730 A13 2.21083 0.00000 -0.00001 0.00001 -0.00000 2.21083 A14 2.14504 -0.00000 0.00001 -0.00001 0.00000 2.14504 A15 1.93302 -0.00000 0.00002 -0.00001 0.00001 1.93303 A16 1.88749 0.00000 -0.00001 0.00001 0.00000 1.88749 A17 1.90086 0.00000 -0.00000 0.00000 -0.00000 1.90086 A18 1.95813 0.00000 -0.00000 0.00001 0.00001 1.95814 A19 1.87549 -0.00000 -0.00000 -0.00001 -0.00002 1.87547 A20 1.90818 -0.00000 -0.00000 -0.00000 -0.00000 1.90817 A21 1.96965 -0.00000 0.00002 -0.00002 0.00001 1.96965 A22 2.01140 0.00000 -0.00001 -0.00000 -0.00001 2.01139 A23 2.00318 0.00000 0.00001 0.00000 0.00002 2.00319 A24 2.12864 -0.00000 -0.00002 0.00002 -0.00000 2.12864 A25 2.10607 -0.00000 -0.00002 0.00000 -0.00002 2.10605 A26 2.03713 -0.00000 -0.00001 0.00000 -0.00001 2.03712 A27 2.14973 0.00000 0.00000 0.00003 0.00003 2.14976 A28 1.94106 -0.00000 0.00001 -0.00001 -0.00000 1.94106 A29 2.08292 -0.00000 -0.00000 -0.00001 -0.00001 2.08291 A30 2.10263 -0.00000 0.00001 -0.00001 -0.00000 2.10263 A31 2.10252 0.00000 -0.00001 0.00001 -0.00001 2.10251 A32 2.08095 -0.00000 0.00001 -0.00000 0.00001 2.08095 A33 2.09964 -0.00000 0.00000 -0.00000 0.00000 2.09965 A34 2.11021 0.00000 -0.00001 0.00001 0.00001 2.11021 A35 2.07337 -0.00000 -0.00001 -0.00000 -0.00002 2.07335 A36 2.08328 -0.00000 0.00002 -0.00001 0.00001 2.08328 A37 2.01877 0.00000 0.00001 -0.00000 0.00001 2.01878 A38 2.06753 -0.00000 -0.00000 -0.00001 -0.00001 2.06752 A39 2.17802 0.00000 -0.00000 0.00001 0.00001 2.17803 A40 2.15309 0.00000 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2.12178 A59 2.08784 -0.00000 0.00000 -0.00000 -0.00000 2.08784 A60 2.07357 -0.00000 0.00000 -0.00000 -0.00000 2.07357 A61 2.10923 0.00000 0.00000 0.00000 0.00000 2.10923 A62 2.10025 -0.00000 -0.00000 0.00000 0.00000 2.10025 A63 2.07370 -0.00000 0.00000 -0.00000 -0.00000 2.07370 A64 2.09138 0.00000 0.00000 0.00000 0.00000 2.09139 A65 2.10028 -0.00000 0.00000 -0.00000 0.00000 2.10028 A66 2.09152 -0.00000 -0.00000 -0.00000 -0.00000 2.09152 A67 2.09166 -0.00000 -0.00000 -0.00000 -0.00000 2.09166 A68 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A69 2.09693 0.00000 0.00000 0.00000 0.00000 2.09694 A70 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A71 2.09107 -0.00000 -0.00000 -0.00000 -0.00000 2.09107 A72 2.09996 -0.00000 -0.00000 0.00000 -0.00000 2.09996 A73 2.10837 -0.00000 -0.00000 -0.00000 -0.00000 2.10837 A74 2.07413 -0.00000 0.00000 -0.00000 -0.00000 2.07413 A75 2.10068 0.00000 0.00000 0.00000 0.00000 2.10069 A76 3.14093 0.00000 0.00002 0.00001 0.00003 3.14095 A77 3.14204 -0.00000 -0.00003 -0.00000 -0.00003 3.14201 D1 0.01118 0.00000 -0.00008 0.00012 0.00003 0.01121 D2 3.12916 0.00000 -0.00005 0.00008 0.00003 3.12919 D3 -0.01013 -0.00000 0.00009 -0.00012 -0.00003 -0.01016 D4 3.13581 -0.00000 0.00009 -0.00004 0.00005 3.13586 D5 -0.80366 -0.00000 0.00015 -0.00003 0.00012 -0.80354 D6 1.75312 -0.00000 0.00014 -0.00003 0.00012 1.75324 D7 2.97453 0.00000 0.00014 -0.00002 0.00012 2.97465 D8 -0.00861 -0.00000 0.00010 -0.00018 -0.00008 -0.00869 D9 3.13352 -0.00000 0.00001 -0.00002 -0.00001 3.13351 D10 0.00886 0.00000 -0.00009 0.00018 0.00009 0.00895 D11 -3.12565 0.00000 -0.00005 0.00005 0.00000 -3.12565 D12 0.00111 -0.00000 0.00001 0.00001 0.00002 0.00112 D13 3.12692 0.00000 -0.00009 0.00003 -0.00007 3.12685 D14 0.00476 0.00000 -0.00007 0.00011 0.00004 0.00479 D15 -3.13736 -0.00000 0.00002 -0.00005 -0.00003 -3.13739 D16 -0.00662 -0.00000 0.00005 -0.00012 -0.00007 -0.00669 D17 3.12821 -0.00000 0.00001 0.00000 0.00001 3.12822 D18 -3.13016 -0.00000 0.00017 -0.00014 0.00003 -3.13014 D19 0.00466 -0.00000 0.00013 -0.00002 0.00011 0.00477 D20 -0.88453 0.00000 -0.00007 0.00002 -0.00004 -0.88458 D21 -3.03680 0.00000 -0.00007 0.00001 -0.00006 -3.03687 D22 1.17437 -0.00000 -0.00006 0.00001 -0.00006 1.17431 D23 2.23739 0.00000 -0.00020 0.00005 -0.00015 2.23724 D24 0.08512 0.00000 -0.00020 0.00004 -0.00017 0.08495 D25 -1.98690 -0.00000 -0.00019 0.00003 -0.00016 -1.98706 D26 -0.00895 -0.00000 0.00005 -0.00008 -0.00003 -0.00898 D27 -3.12839 -0.00000 0.00002 -0.00005 -0.00003 -3.12842 D28 0.00085 -0.00000 0.00002 -0.00001 0.00001 0.00086 D29 -3.13929 0.00000 -0.00003 0.00002 -0.00001 -3.13930 D30 1.14122 -0.00000 -0.00008 0.00003 -0.00005 1.14117 D31 -1.37112 0.00000 -0.00008 0.00004 -0.00004 -1.37116 D32 -2.67875 -0.00000 -0.00005 0.00002 -0.00003 -2.67878 D33 -3.03102 -0.00000 -0.00008 0.00005 -0.00003 -3.03105 D34 0.73983 0.00000 -0.00007 0.00005 -0.00002 0.73980 D35 -0.56780 -0.00000 -0.00005 0.00003 -0.00002 -0.56782 D36 -0.93309 -0.00000 -0.00009 0.00004 -0.00004 -0.93314 D37 2.83775 0.00000 -0.00008 0.00005 -0.00004 2.83772 D38 1.53012 -0.00000 -0.00006 0.00003 -0.00003 1.53010 D39 -0.04659 0.00000 0.00001 0.00002 0.00003 -0.04655 D40 -2.56667 0.00000 0.00002 -0.00002 0.00000 -2.56666 D41 2.45199 -0.00000 0.00002 0.00001 0.00003 2.45202 D42 -0.06809 -0.00000 0.00003 -0.00003 -0.00000 -0.06809 D43 0.09744 -0.00000 0.00003 -0.00000 0.00003 0.09747 D44 2.66499 -0.00000 0.00001 0.00000 0.00001 2.66501 D45 -2.35370 0.00000 -0.00000 0.00002 0.00002 -2.35368 D46 0.21385 0.00000 -0.00002 0.00002 0.00000 0.21386 D47 -2.87467 -0.00000 0.00001 -0.00005 -0.00004 -2.87471 D48 0.28025 -0.00000 0.00002 -0.00004 -0.00002 0.28023 D49 -0.28323 0.00000 0.00000 0.00000 0.00000 -0.28323 D50 2.87169 0.00000 0.00001 0.00001 0.00002 2.87171 D51 2.28901 -0.00000 0.00002 -0.00005 -0.00003 2.28898 D52 -0.83926 -0.00000 0.00003 -0.00004 -0.00001 -0.83927 D53 0.07714 0.00000 0.00001 0.00004 0.00005 0.07719 D54 3.06458 0.00000 0.00000 0.00005 0.00005 3.06463 D55 -2.47260 0.00000 0.00003 -0.00001 0.00003 -2.47258 D56 0.51484 0.00000 0.00002 0.00001 0.00003 0.51487 D57 1.24566 0.00000 0.00001 0.00004 0.00006 1.24572 D58 -2.05008 0.00000 0.00000 0.00006 0.00006 -2.05003 D59 -0.19986 0.00000 -0.00002 0.00001 -0.00001 -0.19987 D60 -2.55709 0.00000 -0.00002 0.00002 -0.00000 -2.55709 D61 2.31920 -0.00000 0.00000 -0.00004 -0.00004 2.31916 D62 -0.03802 -0.00000 0.00000 -0.00004 -0.00003 -0.03806 D63 3.13670 0.00000 0.00001 0.00001 0.00002 3.13672 D64 -0.20044 -0.00000 0.00002 -0.00001 0.00001 -0.20044 D65 -0.01836 0.00000 0.00000 -0.00000 -0.00000 -0.01836 D66 2.92768 -0.00000 0.00001 -0.00002 -0.00001 2.92767 D67 -2.83348 0.00000 -0.00004 -0.00000 -0.00004 -2.83352 D68 0.50555 -0.00000 -0.00006 0.00000 -0.00006 0.50549 D69 0.49952 0.00000 -0.00005 0.00002 -0.00004 0.49949 D70 -2.44464 -0.00000 -0.00007 0.00002 -0.00005 -2.44469 D71 -0.27233 -0.00000 0.00008 -0.00001 0.00006 -0.27227 D72 2.65771 -0.00000 0.00009 -0.00002 0.00008 2.65778 D73 2.73592 -0.00000 -0.00007 0.00001 -0.00006 2.73587 D74 -0.24560 -0.00000 -0.00006 -0.00000 -0.00006 -0.24566 D75 -0.11866 0.00000 -0.00010 0.00002 -0.00008 -0.11874 D76 2.99797 0.00000 -0.00006 -0.00003 -0.00009 2.99789 D77 1.21518 -0.00000 -0.00008 0.00001 -0.00008 1.21510 D78 -1.95138 -0.00000 -0.00004 -0.00004 -0.00008 -1.95146 D79 -2.71191 0.00000 -0.00008 0.00001 -0.00008 -2.71199 D80 0.40472 -0.00000 -0.00004 -0.00003 -0.00008 0.40464 D81 0.00759 0.00000 -0.00008 0.00010 0.00001 0.00760 D82 -3.13560 0.00000 -0.00002 0.00006 0.00004 -3.13556 D83 -3.13882 -0.00000 -0.00008 0.00001 -0.00007 -3.13889 D84 0.00119 -0.00000 -0.00002 -0.00003 -0.00005 0.00114 D85 -3.10439 -0.00000 -0.00048 -0.00012 -0.00060 -3.10499 D86 0.03732 -0.00000 -0.00049 -0.00011 -0.00060 0.03672 D87 0.03886 -0.00000 -0.00054 -0.00008 -0.00062 0.03824 D88 -3.10261 -0.00000 -0.00055 -0.00008 -0.00062 -3.10323 D89 -3.13986 -0.00000 -0.00003 -0.00000 -0.00004 -3.13990 D90 0.00424 -0.00000 -0.00007 -0.00001 -0.00008 0.00416 D91 0.00161 -0.00000 -0.00003 -0.00001 -0.00003 0.00158 D92 -3.13747 -0.00000 -0.00006 -0.00001 -0.00008 -3.13755 D93 3.14039 0.00000 0.00003 0.00000 0.00003 3.14042 D94 -0.00073 0.00000 0.00003 0.00000 0.00003 -0.00069 D95 -0.00108 0.00000 0.00002 0.00000 0.00003 -0.00106 D96 3.14098 0.00000 0.00003 0.00000 0.00003 3.14101 D97 -0.00107 0.00000 0.00001 0.00000 0.00002 -0.00106 D98 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D99 3.13805 0.00000 0.00005 0.00001 0.00006 3.13811 D100 -0.00223 0.00000 0.00003 0.00001 0.00004 -0.00219 D101 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 D102 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D103 3.14027 0.00000 0.00002 0.00001 0.00003 3.14030 D104 -0.00047 0.00000 0.00002 0.00000 0.00002 -0.00045 D105 0.00054 -0.00000 -0.00001 -0.00000 -0.00001 0.00052 D106 3.14157 -0.00000 -0.00001 -0.00000 -0.00001 3.14156 D107 3.14128 -0.00000 -0.00000 -0.00000 -0.00001 3.14128 D108 -0.00087 -0.00000 -0.00000 0.00000 -0.00000 -0.00087 D109 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D110 3.14113 0.00000 -0.00001 0.00000 -0.00001 3.14113 D111 -3.14100 -0.00000 -0.00001 -0.00000 -0.00001 -3.14101 D112 0.00011 -0.00000 -0.00001 -0.00000 -0.00001 0.00010 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002357 0.000006 NO RMS Displacement 0.000405 0.000004 NO Predicted change in Energy=-4.026084D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.680666 5.296206 7.290907 2 9 0 -1.137165 7.906632 3.755900 3 9 0 3.819410 9.714223 3.895922 4 8 0 3.132702 5.687157 4.876421 5 1 0 3.390530 5.428954 3.965469 6 7 0 5.358637 7.366040 0.981276 7 7 0 4.540499 5.972697 2.544904 8 7 0 5.011664 7.104258 3.122701 9 7 0 2.004613 7.549960 8.468241 10 7 0 -0.402694 9.353911 15.459876 11 6 0 4.768712 6.181377 1.262182 12 6 0 5.489024 7.920322 2.171562 13 6 0 4.924409 7.274753 4.563169 14 6 0 3.515560 7.001443 5.052174 15 6 0 2.372874 8.052093 4.906189 16 6 0 1.032870 7.533231 4.538692 17 6 0 0.077150 8.367533 4.096298 18 6 0 0.272836 9.800075 4.214777 19 6 0 1.549814 10.217062 4.189535 20 6 0 2.586816 9.405869 4.366151 21 6 0 3.013532 7.630330 6.283548 22 6 0 2.262560 6.939443 7.351476 23 6 0 1.047040 5.496068 8.872857 24 6 0 1.313098 6.747626 9.348450 25 6 0 0.937690 7.290975 10.666817 26 6 0 0.273220 6.510123 11.618567 27 6 0 -0.073763 7.035728 12.850249 28 6 0 0.242252 8.363355 13.153747 29 6 0 0.906827 9.152613 12.211801 30 6 0 1.249033 8.617142 10.981928 31 6 0 -0.114737 8.912028 14.429949 32 1 0 4.499934 5.453317 0.510428 33 1 0 5.908118 8.891644 2.388235 34 1 0 0.829140 6.476354 4.642618 35 1 0 -0.576486 10.417634 4.500178 36 1 0 3.614603 8.436200 6.691200 37 1 0 0.523669 4.686156 9.358025 38 1 0 0.023134 5.477953 11.401818 39 1 0 -0.588251 6.423210 13.581527 40 1 0 1.151536 10.181869 12.447671 41 1 0 1.763728 9.221734 10.245981 42 1 0 5.254669 8.280155 4.805229 43 1 0 5.585526 6.550543 5.046357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220227 0.000000 3 F 5.968168 5.277749 0.000000 4 O 2.844467 4.940992 4.201215 0.000000 5 H 3.741629 5.165542 4.307239 0.981315 0.000000 6 N 7.590989 7.084224 4.047016 4.790155 4.065853 7 N 5.582188 6.119026 4.042800 2.738503 1.906854 8 N 5.633697 6.233205 2.971744 2.934997 2.478906 9 N 2.563292 5.674869 5.374349 4.200451 5.166662 10 N 9.356143 11.815969 12.315886 11.745366 12.724591 11 C 6.831184 6.638864 4.507633 3.997938 3.126226 12 C 6.899077 6.812980 2.996516 4.225582 3.718696 13 C 4.677293 6.147653 2.759938 2.414291 2.473258 14 C 3.359552 4.914015 2.964528 1.380150 1.915537 15 C 3.709575 3.696579 2.424001 2.484179 2.966722 16 C 3.605359 2.336930 3.596483 2.816264 3.211717 17 C 4.712732 1.342707 3.982240 4.138768 4.430671 18 C 5.632885 2.404953 3.561914 5.052989 5.374836 19 C 5.818114 3.570152 2.343102 4.847410 5.134630 20 C 5.124903 4.060561 1.354802 3.793044 4.077052 21 C 2.870441 4.867610 3.269987 2.402108 3.218955 22 C 1.744275 5.041999 4.697239 2.907106 3.875427 23 C 1.715807 6.063400 7.088636 4.511984 5.438649 24 C 2.544643 6.214796 6.694203 4.943136 5.918707 25 C 3.990975 7.241880 7.747352 6.396795 7.375067 26 C 4.709898 8.109312 9.081903 7.369561 8.334053 27 C 6.083604 9.197634 10.124777 8.699539 9.670696 28 C 6.771213 9.509517 10.016398 9.166834 10.146271 29 C 6.299674 8.788210 8.829065 8.412591 9.382772 30 C 4.983830 7.642921 7.617211 7.029241 7.998828 31 C 8.201437 10.769935 11.273277 10.593184 11.572556 32 H 7.344920 6.951887 5.484523 4.581037 3.628867 33 H 7.405047 7.244085 2.704155 4.915561 4.562471 34 H 3.021801 2.588111 4.470243 2.446200 2.848911 35 H 6.253953 2.678329 4.492641 6.023043 6.396097 36 H 3.736217 5.610324 3.080402 3.329097 4.064892 37 H 2.446177 6.671854 8.122681 5.281461 6.152260 38 H 4.436218 8.105851 9.417865 7.231457 8.163396 39 H 6.781594 9.952125 11.138635 9.495585 10.454081 40 H 7.123335 9.271556 8.970433 9.025036 9.977528 41 H 4.914177 7.229511 6.692655 6.572632 7.515085 42 H 5.277882 6.488155 2.223367 3.351335 3.508498 43 H 4.675392 6.978455 3.801518 2.605889 2.691521 6 7 8 9 10 6 N 0.000000 7 N 2.248485 0.000000 8 N 2.185090 1.355092 0.000000 9 N 8.205970 6.633581 6.149456 0.000000 10 N 15.709055 14.236020 13.659506 7.611329 0.000000 11 C 1.352903 1.319471 2.090996 7.838403 15.439654 12 C 1.319473 2.198255 1.341081 7.206002 14.606397 13 C 3.609272 2.432310 1.453145 4.883702 12.306062 14 C 4.483533 2.897450 2.443719 3.775361 11.366930 15 C 4.978995 3.820753 3.323016 3.616071 10.989942 16 C 5.603161 4.325958 4.244979 4.047953 11.164586 17 C 6.212926 5.297503 5.185864 4.847415 11.416396 18 C 6.499648 5.970782 5.560265 5.114101 11.274203 19 C 5.738326 5.446434 4.776201 5.062371 11.470741 20 C 4.827139 4.349768 3.566998 4.539879 11.489587 21 C 5.803745 4.365413 3.776273 2.407750 9.942149 22 C 7.095571 5.406176 5.046512 1.298627 8.870140 23 C 9.184972 7.243923 7.167204 2.301985 7.770039 24 C 9.314420 7.569997 7.250278 1.377207 6.861938 25 C 10.647070 8.982403 8.575886 2.457465 5.387555 26 C 11.821421 10.041407 9.746055 3.742129 4.826971 27 C 13.057281 11.341145 10.976860 4.877096 3.506041 28 C 13.241642 11.693490 11.178305 5.071636 2.591407 29 C 12.212090 10.805754 10.181217 4.217566 3.507900 30 C 10.884261 9.434522 8.843849 2.833443 4.829395 31 C 14.601874 13.098289 12.545991 6.472158 1.157121 32 H 2.148855 2.100117 3.132321 8.599379 16.209145 33 H 2.146842 3.227256 2.130216 7.348738 14.522667 34 H 5.891800 4.292814 4.494209 4.143642 11.261032 35 H 7.544573 7.054367 6.641034 5.534542 11.012570 36 H 6.065487 4.910998 4.057097 2.556436 9.688681 37 H 10.036365 8.013035 8.054104 3.344590 7.738131 38 H 11.858337 9.954711 9.801738 4.101871 5.627808 39 H 13.964982 12.178427 11.883178 5.842790 3.485920 40 H 12.534226 11.281268 10.551178 4.846705 3.489201 41 H 10.109487 8.807570 8.110112 2.452185 5.647615 42 H 3.933069 3.308091 2.067048 4.951132 12.111161 43 H 4.152276 2.771868 2.082395 5.052828 12.335276 11 12 13 14 15 11 C 0.000000 12 C 2.090395 0.000000 13 C 3.480837 2.540735 0.000000 14 C 4.075161 3.610654 1.516140 0.000000 15 C 4.745356 4.148004 2.689285 1.559138 0.000000 16 C 5.149712 5.060677 3.900191 2.590408 1.483200 17 C 5.901037 5.761336 4.990798 3.821330 2.454745 18 C 6.482722 5.909045 5.304315 4.364497 2.818448 19 C 5.934430 4.986443 4.492737 3.866331 2.424481 20 C 4.979221 3.930125 3.169356 2.667295 1.473133 21 C 5.513097 4.808387 2.595687 1.470991 1.576530 22 C 6.628346 6.180915 3.869436 2.619283 2.688790 23 C 8.499580 8.397356 6.063920 4.791385 4.901588 24 C 8.811903 8.385779 6.018168 4.834589 4.749573 25 C 10.215434 9.658161 7.290317 6.184938 5.985306 26 C 11.294787 10.882976 8.485096 7.339733 7.200155 27 C 12.588199 12.073171 9.680628 8.584543 8.374194 28 C 12.909654 12.179215 9.844068 8.843350 8.524004 29 C 11.984847 11.105020 8.841318 7.917909 7.532092 30 C 10.620478 9.802328 7.517371 6.550543 6.204587 31 C 14.307153 13.514943 11.199421 10.235823 9.880775 32 H 1.080484 3.134290 4.463464 4.898279 5.531793 33 H 3.148299 1.079840 2.883116 4.048922 4.420734 34 H 5.199479 5.468609 4.173127 2.767726 2.221607 35 H 7.549942 6.960563 6.335734 5.359096 3.802546 36 H 5.990862 4.920032 2.755552 2.180538 2.208098 37 H 9.262762 9.314496 7.004142 5.731694 5.879451 38 H 11.217287 11.001761 8.603378 7.405136 7.371613 39 H 13.435840 13.013913 10.604024 9.482905 9.310371 40 H 12.417853 11.380985 9.211476 8.390299 7.931051 41 H 9.948987 8.987088 6.787857 5.913903 5.500227 42 H 4.146589 2.668446 1.085586 2.172691 2.892568 43 H 3.888888 3.185915 1.093172 2.118514 3.549005 16 17 18 19 20 16 C 0.000000 17 C 1.343567 0.000000 18 C 2.412706 1.450691 0.000000 19 C 2.755375 2.366049 1.343572 0.000000 20 C 2.439527 2.729356 2.352193 1.328383 0.000000 21 C 2.641396 3.734952 4.061898 3.635732 2.647837 22 C 3.126736 4.172726 4.688401 4.609628 3.885945 23 C 4.789074 5.656988 6.389177 6.668889 6.161806 24 C 4.881544 5.633539 6.062522 6.221528 5.788947 25 C 6.133651 6.713511 6.954598 7.133853 6.847685 26 C 7.193639 7.750674 8.101844 8.400095 8.144667 27 C 8.399650 8.855966 9.073759 9.368289 9.201965 28 C 8.690993 9.058954 9.053744 9.246785 9.154543 29 C 7.843143 8.195493 8.048201 8.118080 8.027498 30 C 6.537345 6.989100 6.938776 6.984755 6.795606 31 C 10.052615 10.349766 10.261023 10.456573 10.431793 32 H 5.707318 6.396259 7.105270 6.703156 5.843739 33 H 5.498890 6.098554 5.993154 4.898595 3.899696 34 H 1.081340 2.107253 3.397005 3.836346 3.427523 35 H 3.303224 2.189355 1.088201 2.158212 3.323870 36 H 3.480516 4.387689 4.377241 3.700427 2.720747 37 H 5.620596 6.437211 7.257278 7.639187 7.172940 38 H 7.235070 7.856412 8.390271 8.763956 8.455862 39 H 9.253813 9.705293 9.994033 10.352494 10.193157 40 H 8.341542 8.613452 8.288452 8.267810 8.244585 41 H 5.996528 6.433724 6.239604 6.141415 5.940015 42 H 4.295640 5.226559 5.241894 4.225712 2.928731 43 H 4.685091 5.877607 6.282966 5.519464 4.196169 21 22 23 24 25 21 C 0.000000 22 C 1.477077 0.000000 23 C 3.889304 2.423926 0.000000 24 C 3.614452 2.219498 1.365055 0.000000 25 C 4.861824 3.587525 2.540067 1.474534 0.000000 26 C 6.101360 4.727562 3.027545 2.508224 1.398956 27 C 7.280556 5.975297 4.409807 3.777431 2.419827 28 C 7.444256 6.306783 5.214886 4.270548 2.796150 29 C 6.473000 5.509890 4.953638 3.761356 2.419426 30 C 5.114883 4.125784 3.772279 2.483434 1.398195 31 C 8.820016 7.723174 6.625691 5.704821 4.230435 32 H 6.346470 7.349446 9.047349 9.483764 10.918736 33 H 5.014280 6.460259 8.786942 8.611365 9.787861 34 H 2.965785 3.099526 4.347800 4.738424 6.079998 35 H 4.882387 5.318637 6.780706 6.367513 7.077865 36 H 1.084848 2.122326 4.471732 3.899895 4.927772 37 H 4.931530 3.482424 1.079473 2.207476 2.944389 38 H 6.306496 4.853477 2.728434 2.737225 2.159557 39 H 8.227422 6.870746 5.070043 4.651808 3.402506 40 H 6.926312 6.141572 5.894655 4.628748 3.402124 41 H 4.449208 3.719657 4.034812 2.670176 2.141792 42 H 2.762317 4.151338 6.480809 6.206890 7.346632 43 H 3.051514 4.062871 6.029252 6.066340 7.330770 26 27 28 29 30 26 C 0.000000 27 C 1.383365 0.000000 28 C 2.406700 1.398060 0.000000 29 C 2.781391 2.418755 1.397086 0.000000 30 C 2.407706 2.782316 2.407242 1.384349 0.000000 31 C 3.718001 2.453087 1.434286 2.453907 3.719634 32 H 11.932003 13.254957 13.654658 12.787389 11.411855 33 H 11.073515 12.193484 12.176920 11.026489 9.779263 34 H 6.998146 8.276070 8.737536 8.028757 6.704188 35 H 8.164686 9.022954 8.931666 7.954221 6.970464 36 H 6.257280 7.314318 7.289895 6.190503 4.902959 37 H 2.915412 4.251239 5.292305 5.314140 4.314611 38 H 1.083928 2.129321 3.382724 3.865245 3.396123 39 H 2.145437 1.083810 2.153345 3.400154 3.866118 40 H 3.865304 3.400240 2.152285 1.083922 2.146225 41 H 3.385032 3.864868 3.392168 2.145578 1.082617 42 H 8.623771 9.729498 9.738018 8.632626 7.369552 43 H 8.450809 9.652134 9.877583 8.944528 7.635903 31 32 33 34 35 31 C 0.000000 32 H 15.066882 0.000000 33 H 13.463955 4.163079 0.000000 34 H 10.129920 5.621060 6.059033 0.000000 35 H 10.053876 8.144482 6.988493 4.186856 0.000000 36 H 8.603640 6.919779 4.897260 3.974480 5.127562 37 H 6.632493 9.730323 9.759939 5.053038 7.593343 38 H 4.580553 11.775598 11.292962 6.879915 8.508386 39 H 2.671751 14.060012 13.175195 9.050741 9.921011 40 H 2.673083 13.269090 11.201876 8.646019 8.136602 41 H 4.596753 10.792070 8.889831 6.309378 6.318309 42 H 11.039250 5.196725 2.577358 4.781783 6.218058 43 H 11.230379 4.791352 3.556745 4.774067 7.295416 36 37 38 39 40 36 H 0.000000 37 H 5.543344 0.000000 38 H 6.621162 2.248235 0.000000 39 H 8.318216 4.700179 2.453250 0.000000 40 H 6.500079 6.335850 4.949135 4.294183 0.000000 41 H 4.084026 4.785152 4.287368 4.948678 2.478725 42 H 2.504207 7.485128 8.873347 10.705670 8.880267 43 H 3.185239 6.905709 8.513667 10.534746 9.360890 41 42 43 41 H 0.000000 42 H 6.532612 0.000000 43 H 6.984089 1.777405 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185769 0.0636853 0.0615240 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3567970777 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000344 -0.000287 0.000190 Rot= 1.000000 0.000006 -0.000004 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2084 300. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1938 1850. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005502 A.U. after 6 cycles NFock= 6 Conv=0.50D-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 0.000000547 -0.000003960 0.000001677 2 9 0.000009579 0.000005951 0.000001408 3 9 0.000009028 -0.000000233 -0.000002439 4 8 0.000004450 -0.000009122 -0.000003993 5 1 -0.000003358 0.000003587 0.000003132 6 7 -0.000001633 0.000004654 0.000008801 7 7 -0.000000280 -0.000001966 -0.000007805 8 7 -0.000007287 0.000010921 0.000010608 9 7 0.000001511 -0.000000323 -0.000002652 10 7 -0.000002377 0.000003537 0.000009477 11 6 -0.000002031 -0.000011386 0.000000932 12 6 0.000009463 -0.000003131 -0.000008820 13 6 0.000005786 -0.000003871 -0.000003704 14 6 -0.000010876 0.000012903 0.000002117 15 6 0.000011584 -0.000008036 -0.000008020 16 6 -0.000000164 0.000005221 0.000000964 17 6 -0.000013830 -0.000011727 -0.000003317 18 6 0.000008732 0.000009783 0.000002816 19 6 0.000002087 -0.000004211 -0.000001007 20 6 -0.000012497 0.000002376 0.000003662 21 6 0.000000121 -0.000001004 0.000002050 22 6 -0.000000871 0.000005275 0.000001190 23 6 -0.000001072 0.000000169 -0.000005079 24 6 -0.000001406 -0.000001589 0.000003378 25 6 -0.000000021 -0.000002204 -0.000001044 26 6 -0.000001003 0.000000668 -0.000002186 27 6 -0.000001000 0.000000532 0.000001844 28 6 -0.000000793 -0.000000225 0.000002034 29 6 0.000000734 0.000000626 -0.000001220 30 6 0.000001088 0.000000967 0.000001893 31 6 0.000002126 -0.000003970 -0.000011325 32 1 -0.000000756 -0.000000735 -0.000000273 33 1 -0.000000932 0.000000469 0.000003091 34 1 -0.000000011 0.000000470 -0.000000823 35 1 -0.000000068 -0.000000455 0.000000488 36 1 -0.000000663 -0.000000754 0.000001240 37 1 -0.000001130 0.000001532 0.000001133 38 1 -0.000001813 0.000000808 -0.000000436 39 1 -0.000000774 0.000000474 -0.000000601 40 1 0.000000298 -0.000000567 0.000000327 41 1 0.000000058 -0.000000660 -0.000000336 42 1 -0.000000255 0.000000288 0.000001384 43 1 -0.000000293 -0.000001083 -0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013830 RMS 0.000004755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010374 RMS 0.000002156 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= -5.35D-09 DEPred=-4.03D-09 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.34D-03 DXMaxT set to 2.33D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00093 0.00280 0.00672 0.01055 0.01153 Eigenvalues --- 0.01453 0.01529 0.01699 0.01748 0.01803 Eigenvalues --- 0.01863 0.01884 0.02034 0.02087 0.02119 Eigenvalues --- 0.02135 0.02171 0.02176 0.02205 0.02209 Eigenvalues --- 0.02225 0.02235 0.02238 0.02322 0.02394 Eigenvalues --- 0.02466 0.02527 0.02547 0.02553 0.02682 Eigenvalues --- 0.02711 0.03017 0.04414 0.04854 0.05480 Eigenvalues --- 0.05514 0.05744 0.05944 0.06502 0.07065 Eigenvalues --- 0.08414 0.09063 0.09239 0.11169 0.12879 Eigenvalues --- 0.13536 0.15515 0.15856 0.15990 0.15992 Eigenvalues --- 0.16000 0.16002 0.16009 0.16031 0.16129 Eigenvalues --- 0.16522 0.17680 0.17969 0.20223 0.21130 Eigenvalues --- 0.22036 0.22665 0.22894 0.23189 0.23424 Eigenvalues --- 0.23923 0.24094 0.24309 0.24674 0.24996 Eigenvalues --- 0.25011 0.25294 0.25686 0.25887 0.27620 Eigenvalues --- 0.28241 0.30012 0.30931 0.31471 0.32476 Eigenvalues --- 0.33142 0.33451 0.34360 0.34713 0.34987 Eigenvalues --- 0.35114 0.35330 0.35355 0.35414 0.35440 Eigenvalues --- 0.35472 0.35479 0.35628 0.35813 0.35883 Eigenvalues --- 0.35966 0.36075 0.36595 0.37678 0.40575 Eigenvalues --- 0.42209 0.42741 0.45914 0.46023 0.46098 Eigenvalues --- 0.47054 0.47458 0.48201 0.49317 0.49814 Eigenvalues --- 0.50440 0.50878 0.51800 0.52614 0.53798 Eigenvalues --- 0.54861 0.56283 0.58111 0.58776 0.64431 Eigenvalues --- 0.64806 0.70851 1.33663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.84808001D-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: 2.15521 -1.15521 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00048058 RMS(Int)= 0.00000010 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 3.29620 0.00000 -0.00001 0.00001 0.00000 3.29620 R2 3.24241 -0.00000 0.00000 -0.00000 0.00000 3.24241 R3 2.53735 -0.00001 -0.00001 -0.00001 -0.00002 2.53733 R4 2.56020 0.00001 0.00001 0.00001 0.00002 2.56023 R5 1.85442 -0.00000 0.00002 -0.00001 0.00002 1.85443 R6 2.60811 0.00000 -0.00001 0.00001 -0.00000 2.60810 R7 2.55662 0.00001 -0.00001 0.00001 -0.00001 2.55661 R8 2.49344 -0.00000 -0.00001 -0.00001 -0.00002 2.49342 R9 2.56075 0.00001 0.00001 0.00001 0.00001 2.56077 R10 2.49344 -0.00001 0.00001 -0.00001 -0.00000 2.49344 R11 2.53428 0.00000 0.00001 0.00000 0.00002 2.53429 R12 2.74605 -0.00001 0.00000 -0.00001 -0.00001 2.74604 R13 2.45405 -0.00000 0.00000 -0.00000 -0.00000 2.45405 R14 2.60254 0.00000 -0.00000 0.00000 0.00000 2.60254 R15 2.18664 0.00001 0.00000 0.00000 0.00001 2.18665 R16 2.04182 0.00000 -0.00000 0.00000 -0.00000 2.04182 R17 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R18 2.86509 -0.00000 0.00001 -0.00000 0.00001 2.86510 R19 2.05146 0.00000 -0.00000 0.00000 0.00000 2.05146 R20 2.06580 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R21 2.94634 -0.00001 0.00001 -0.00004 -0.00003 2.94632 R22 2.77977 -0.00000 0.00001 -0.00001 -0.00000 2.77977 R23 2.80284 0.00000 0.00000 0.00001 0.00001 2.80285 R24 2.78382 -0.00000 -0.00002 -0.00000 -0.00002 2.78380 R25 2.97921 0.00000 0.00001 0.00001 0.00002 2.97923 R26 2.53897 -0.00000 0.00000 -0.00000 0.00000 2.53898 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04343 R28 2.74141 0.00001 -0.00000 0.00002 0.00001 2.74142 R29 2.53898 -0.00000 0.00000 -0.00001 -0.00000 2.53898 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51028 -0.00001 0.00000 -0.00001 -0.00000 2.51027 R32 2.79127 -0.00000 0.00000 -0.00000 -0.00000 2.79127 R33 2.05006 -0.00000 -0.00000 -0.00000 -0.00000 2.05006 R34 2.57958 -0.00000 0.00000 0.00000 0.00000 2.57958 R35 2.03991 -0.00000 -0.00000 -0.00000 -0.00000 2.03991 R36 2.78647 -0.00000 0.00000 -0.00000 0.00000 2.78647 R37 2.64364 -0.00000 0.00000 -0.00000 0.00000 2.64364 R38 2.64221 0.00000 0.00001 0.00000 0.00001 2.64221 R39 2.61418 0.00000 -0.00001 0.00000 -0.00001 2.61417 R40 2.04833 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R41 2.64195 -0.00000 0.00000 -0.00000 0.00000 2.64195 R42 2.04810 -0.00000 0.00000 -0.00000 0.00000 2.04811 R43 2.64011 0.00000 -0.00000 0.00000 -0.00000 2.64011 R44 2.71041 -0.00000 0.00000 -0.00000 0.00000 2.71041 R45 2.61604 -0.00000 -0.00001 -0.00000 -0.00001 2.61603 R46 2.04831 -0.00000 0.00000 -0.00000 0.00000 2.04832 R47 2.04585 -0.00000 -0.00000 -0.00000 -0.00000 2.04585 A1 1.55224 -0.00000 0.00000 -0.00000 -0.00000 1.55224 A2 1.87118 -0.00000 0.00002 -0.00002 0.00000 1.87119 A3 1.79633 0.00001 0.00000 0.00001 0.00001 1.79634 A4 1.79498 0.00000 -0.00000 0.00000 0.00000 1.79498 A5 1.90656 -0.00000 -0.00001 0.00000 -0.00001 1.90655 A6 2.09413 -0.00000 -0.00001 -0.00001 -0.00002 2.09411 A7 2.28237 0.00000 0.00002 0.00001 0.00003 2.28239 A8 1.95570 0.00000 -0.00000 -0.00000 -0.00000 1.95570 A9 1.99957 -0.00000 0.00000 -0.00001 -0.00000 1.99956 A10 2.15801 0.00000 0.00001 0.00000 0.00001 2.15802 A11 2.12561 0.00000 -0.00001 0.00000 -0.00001 2.12560 A12 1.92730 -0.00000 0.00001 -0.00001 -0.00000 1.92729 A13 2.21083 0.00000 -0.00001 0.00002 0.00001 2.21084 A14 2.14504 -0.00000 0.00000 -0.00001 -0.00001 2.14503 A15 1.93303 -0.00001 0.00001 -0.00002 -0.00001 1.93302 A16 1.88749 0.00000 0.00000 0.00001 0.00001 1.88750 A17 1.90086 0.00000 -0.00000 0.00000 0.00000 1.90086 A18 1.95814 0.00000 0.00001 0.00000 0.00001 1.95815 A19 1.87547 0.00000 -0.00002 0.00001 -0.00001 1.87546 A20 1.90817 -0.00000 -0.00001 0.00001 0.00000 1.90817 A21 1.96965 -0.00000 0.00001 -0.00001 -0.00000 1.96965 A22 2.01139 0.00000 -0.00001 0.00003 0.00002 2.01141 A23 2.00319 0.00000 0.00002 -0.00002 0.00000 2.00320 A24 2.12864 -0.00000 -0.00000 -0.00002 -0.00002 2.12862 A25 2.10605 -0.00000 -0.00002 0.00001 -0.00001 2.10604 A26 2.03712 0.00000 -0.00001 0.00003 0.00002 2.03713 A27 2.14976 -0.00000 0.00003 -0.00001 0.00002 2.14978 A28 1.94106 -0.00000 -0.00000 -0.00000 -0.00000 1.94105 A29 2.08291 0.00000 -0.00001 -0.00001 -0.00002 2.08289 A30 2.10263 -0.00000 -0.00000 -0.00001 -0.00001 2.10262 A31 2.10251 0.00000 -0.00001 0.00000 -0.00001 2.10250 A32 2.08095 -0.00000 0.00001 -0.00000 0.00000 2.08096 A33 2.09965 -0.00000 0.00000 -0.00000 0.00000 2.09965 A34 2.11021 0.00000 0.00001 0.00001 0.00002 2.11023 A35 2.07335 0.00000 -0.00002 0.00000 -0.00001 2.07334 A36 2.08328 -0.00000 0.00001 -0.00001 -0.00000 2.08328 A37 2.01878 0.00000 0.00001 -0.00000 0.00000 2.01878 A38 2.06752 -0.00000 -0.00001 -0.00001 -0.00002 2.06750 A39 2.17803 0.00000 0.00001 0.00001 0.00002 2.17805 A40 2.15308 0.00000 -0.00001 0.00001 -0.00001 2.15308 A41 2.05842 -0.00000 0.00001 -0.00001 -0.00001 2.05841 A42 2.12363 0.00000 -0.00001 0.00001 -0.00000 2.12363 A43 2.09042 0.00000 0.00001 -0.00000 0.00000 2.09042 A44 2.18802 0.00000 0.00000 -0.00001 -0.00001 2.18801 A45 2.02979 -0.00000 0.00001 0.00001 0.00002 2.02981 A46 2.15338 0.00000 0.00001 0.00001 0.00002 2.15340 A47 1.93341 -0.00000 0.00001 0.00000 0.00001 1.93342 A48 1.93635 -0.00000 -0.00002 0.00000 -0.00001 1.93634 A49 1.98941 -0.00000 0.00000 0.00000 0.00000 1.98941 A50 2.19586 -0.00000 0.00000 -0.00001 -0.00000 2.19586 A51 2.09768 0.00000 -0.00000 0.00000 -0.00000 2.09768 A52 1.93483 0.00000 -0.00000 0.00000 0.00000 1.93483 A53 2.10138 0.00000 0.00000 0.00001 0.00001 2.10139 A54 2.24697 -0.00000 0.00000 -0.00001 -0.00001 2.24696 A55 1.99252 -0.00000 0.00000 -0.00000 -0.00000 1.99252 A56 2.07670 -0.00000 -0.00000 -0.00000 -0.00000 2.07670 A57 2.21397 0.00000 0.00000 0.00000 0.00000 2.21397 A58 2.12178 0.00000 0.00000 0.00000 0.00000 2.12178 A59 2.08784 -0.00000 -0.00000 -0.00000 -0.00000 2.08784 A60 2.07357 -0.00000 -0.00000 -0.00000 -0.00000 2.07356 A61 2.10923 0.00000 0.00000 0.00000 0.00000 2.10923 A62 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A63 2.07370 -0.00000 -0.00000 -0.00000 -0.00000 2.07370 A64 2.09139 -0.00000 0.00000 -0.00000 0.00000 2.09139 A65 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A66 2.09152 0.00000 -0.00000 0.00000 -0.00000 2.09152 A67 2.09166 0.00000 -0.00000 -0.00000 -0.00000 2.09166 A68 2.09459 -0.00000 -0.00000 -0.00000 -0.00000 2.09459 A69 2.09694 0.00000 0.00000 0.00000 0.00001 2.09694 A70 2.09215 -0.00000 0.00001 0.00000 0.00001 2.09216 A71 2.09107 -0.00000 -0.00000 -0.00000 -0.00000 2.09106 A72 2.09996 0.00000 -0.00000 0.00000 -0.00000 2.09996 A73 2.10837 0.00000 -0.00000 0.00000 -0.00000 2.10837 A74 2.07413 -0.00000 -0.00000 -0.00000 -0.00001 2.07412 A75 2.10069 0.00000 0.00001 0.00000 0.00001 2.10069 A76 3.14095 -0.00000 0.00003 -0.00001 0.00002 3.14098 A77 3.14201 0.00000 -0.00003 0.00002 -0.00001 3.14200 D1 0.01121 0.00000 0.00004 -0.00003 0.00001 0.01122 D2 3.12919 0.00000 0.00004 -0.00002 0.00002 3.12920 D3 -0.01016 -0.00000 -0.00003 0.00003 0.00000 -0.01016 D4 3.13586 -0.00000 0.00006 0.00001 0.00007 3.13594 D5 -0.80354 -0.00000 0.00014 -0.00007 0.00007 -0.80346 D6 1.75324 -0.00000 0.00013 -0.00007 0.00007 1.75331 D7 2.97465 0.00000 0.00014 -0.00005 0.00009 2.97475 D8 -0.00869 0.00000 -0.00009 0.00010 0.00001 -0.00868 D9 3.13351 0.00000 -0.00001 0.00001 0.00000 3.13352 D10 0.00895 -0.00000 0.00010 -0.00011 -0.00002 0.00893 D11 -3.12565 0.00000 0.00000 0.00000 0.00000 -3.12564 D12 0.00112 -0.00000 0.00002 -0.00003 -0.00001 0.00111 D13 3.12685 0.00000 -0.00008 0.00005 -0.00003 3.12682 D14 0.00479 -0.00000 0.00004 -0.00004 0.00000 0.00480 D15 -3.13739 0.00000 -0.00004 0.00004 0.00001 -3.13739 D16 -0.00669 0.00000 -0.00008 0.00010 0.00002 -0.00667 D17 3.12822 -0.00000 0.00001 -0.00001 0.00000 3.12822 D18 -3.13014 -0.00000 0.00003 0.00000 0.00004 -3.13010 D19 0.00477 -0.00000 0.00013 -0.00011 0.00002 0.00479 D20 -0.88458 -0.00000 -0.00005 -0.00000 -0.00005 -0.88463 D21 -3.03687 0.00000 -0.00007 0.00001 -0.00006 -3.03693 D22 1.17431 -0.00000 -0.00007 -0.00001 -0.00007 1.17424 D23 2.23724 0.00000 -0.00017 0.00010 -0.00007 2.23717 D24 0.08495 0.00000 -0.00019 0.00011 -0.00008 0.08486 D25 -1.98706 0.00000 -0.00019 0.00010 -0.00009 -1.98715 D26 -0.00898 -0.00000 -0.00004 0.00001 -0.00002 -0.00900 D27 -3.12842 -0.00000 -0.00003 0.00001 -0.00002 -3.12844 D28 0.00086 -0.00000 0.00001 0.00001 0.00002 0.00089 D29 -3.13930 0.00000 -0.00001 -0.00000 -0.00002 -3.13931 D30 1.14117 -0.00000 -0.00006 0.00004 -0.00002 1.14115 D31 -1.37116 0.00000 -0.00005 0.00002 -0.00002 -1.37118 D32 -2.67878 -0.00000 -0.00004 0.00001 -0.00003 -2.67881 D33 -3.03105 -0.00000 -0.00004 0.00003 -0.00001 -3.03106 D34 0.73980 0.00000 -0.00003 0.00002 -0.00001 0.73979 D35 -0.56782 -0.00000 -0.00002 0.00000 -0.00002 -0.56784 D36 -0.93314 0.00000 -0.00005 0.00005 -0.00000 -0.93314 D37 2.83772 0.00000 -0.00004 0.00003 -0.00001 2.83771 D38 1.53010 -0.00000 -0.00003 0.00002 -0.00002 1.53008 D39 -0.04655 0.00000 0.00004 -0.00000 0.00004 -0.04652 D40 -2.56666 0.00000 0.00000 -0.00003 -0.00003 -2.56669 D41 2.45202 -0.00000 0.00003 -0.00000 0.00003 2.45205 D42 -0.06809 -0.00000 -0.00000 -0.00003 -0.00003 -0.06812 D43 0.09747 -0.00000 0.00003 -0.00004 -0.00001 0.09746 D44 2.66501 -0.00000 0.00002 -0.00004 -0.00003 2.66498 D45 -2.35368 -0.00000 0.00002 -0.00001 0.00000 -2.35368 D46 0.21386 0.00000 0.00000 -0.00001 -0.00001 0.21385 D47 -2.87471 0.00000 -0.00004 -0.00004 -0.00009 -2.87480 D48 0.28023 0.00000 -0.00002 -0.00005 -0.00007 0.28016 D49 -0.28323 0.00000 0.00000 -0.00003 -0.00003 -0.28325 D50 2.87171 0.00000 0.00002 -0.00003 -0.00001 2.87170 D51 2.28898 -0.00000 -0.00003 -0.00006 -0.00009 2.28890 D52 -0.83927 -0.00000 -0.00001 -0.00006 -0.00007 -0.83934 D53 0.07719 0.00000 0.00006 0.00007 0.00013 0.07731 D54 3.06463 0.00000 0.00006 0.00005 0.00011 3.06474 D55 -2.47258 -0.00000 0.00003 0.00003 0.00006 -2.47251 D56 0.51487 0.00000 0.00003 0.00001 0.00005 0.51491 D57 1.24572 0.00000 0.00007 0.00006 0.00013 1.24585 D58 -2.05003 0.00000 0.00007 0.00005 0.00011 -2.04991 D59 -0.19987 0.00000 -0.00001 0.00006 0.00005 -0.19981 D60 -2.55709 0.00000 -0.00000 0.00005 0.00004 -2.55704 D61 2.31916 0.00000 -0.00004 0.00003 -0.00001 2.31915 D62 -0.03806 0.00000 -0.00004 0.00001 -0.00002 -0.03808 D63 3.13672 -0.00000 0.00002 -0.00001 0.00001 3.13672 D64 -0.20044 0.00000 0.00001 0.00001 0.00002 -0.20042 D65 -0.01836 0.00000 -0.00000 -0.00001 -0.00001 -0.01837 D66 2.92767 0.00000 -0.00001 0.00001 -0.00000 2.92767 D67 -2.83352 0.00000 -0.00005 0.00005 -0.00000 -2.83352 D68 0.50549 0.00000 -0.00007 0.00004 -0.00003 0.50546 D69 0.49949 0.00000 -0.00004 0.00003 -0.00002 0.49947 D70 -2.44469 -0.00000 -0.00006 0.00002 -0.00004 -2.44473 D71 -0.27227 -0.00000 0.00007 -0.00004 0.00003 -0.27223 D72 2.65778 -0.00000 0.00009 -0.00004 0.00005 2.65784 D73 2.73587 0.00000 -0.00007 -0.00000 -0.00007 2.73580 D74 -0.24566 0.00000 -0.00007 0.00002 -0.00005 -0.24571 D75 -0.11874 0.00000 -0.00010 -0.00001 -0.00011 -0.11885 D76 2.99789 0.00000 -0.00010 -0.00001 -0.00011 2.99778 D77 1.21510 -0.00000 -0.00009 -0.00004 -0.00013 1.21497 D78 -1.95146 -0.00000 -0.00009 -0.00003 -0.00012 -1.95158 D79 -2.71199 0.00000 -0.00009 -0.00002 -0.00011 -2.71209 D80 0.40464 -0.00000 -0.00009 -0.00001 -0.00010 0.40454 D81 0.00760 0.00000 0.00002 -0.00003 -0.00001 0.00759 D82 -3.13556 0.00000 0.00004 -0.00001 0.00003 -3.13553 D83 -3.13889 -0.00000 -0.00008 -0.00001 -0.00009 -3.13898 D84 0.00114 -0.00000 -0.00006 0.00000 -0.00005 0.00109 D85 -3.10499 -0.00000 -0.00069 -0.00004 -0.00073 -3.10572 D86 0.03672 -0.00000 -0.00069 -0.00004 -0.00073 0.03599 D87 0.03824 -0.00000 -0.00072 -0.00006 -0.00077 0.03747 D88 -3.10323 -0.00000 -0.00072 -0.00006 -0.00077 -3.10401 D89 -3.13990 -0.00000 -0.00004 -0.00000 -0.00004 -3.13994 D90 0.00416 -0.00000 -0.00009 -0.00000 -0.00010 0.00406 D91 0.00158 -0.00000 -0.00004 -0.00000 -0.00004 0.00154 D92 -3.13755 -0.00000 -0.00009 -0.00001 -0.00010 -3.13765 D93 3.14042 0.00000 0.00004 0.00000 0.00004 3.14046 D94 -0.00069 0.00000 0.00004 0.00000 0.00004 -0.00066 D95 -0.00106 0.00000 0.00003 0.00000 0.00004 -0.00102 D96 3.14101 0.00000 0.00003 0.00000 0.00004 3.14105 D97 -0.00106 0.00000 0.00002 0.00000 0.00002 -0.00104 D98 -3.14136 -0.00000 -0.00000 -0.00000 -0.00001 -3.14136 D99 3.13811 0.00000 0.00007 0.00000 0.00007 3.13818 D100 -0.00219 0.00000 0.00004 0.00000 0.00005 -0.00214 D101 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D102 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D103 3.14030 0.00000 0.00003 0.00000 0.00004 3.14034 D104 -0.00045 0.00000 0.00002 0.00000 0.00002 -0.00043 D105 0.00052 -0.00000 -0.00002 -0.00000 -0.00002 0.00050 D106 3.14156 -0.00000 -0.00001 -0.00000 -0.00001 3.14154 D107 3.14128 0.00000 -0.00001 0.00000 -0.00001 3.14127 D108 -0.00087 0.00000 -0.00000 0.00000 -0.00000 -0.00087 D109 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 D110 3.14113 -0.00000 -0.00001 -0.00000 -0.00001 3.14112 D111 -3.14101 -0.00000 -0.00001 -0.00000 -0.00001 -3.14102 D112 0.00010 -0.00000 -0.00001 -0.00000 -0.00001 0.00008 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002754 0.000006 NO RMS Displacement 0.000481 0.000004 NO Predicted change in Energy=-3.924788D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.680697 5.296268 7.290887 2 9 0 -1.137256 7.906231 3.755840 3 9 0 3.819121 9.714278 3.895684 4 8 0 3.132891 5.687208 4.876506 5 1 0 3.390851 5.428954 3.965595 6 7 0 5.358629 7.366035 0.981315 7 7 0 4.540774 5.972690 2.545080 8 7 0 5.011726 7.104405 3.122765 9 7 0 2.004567 7.550036 8.468221 10 7 0 -0.402407 9.353830 15.460007 11 6 0 4.768935 6.181288 1.262335 12 6 0 5.488935 7.920461 2.171531 13 6 0 4.924406 7.275013 4.563211 14 6 0 3.515568 7.001554 5.052184 15 6 0 2.372781 8.052059 4.906081 16 6 0 1.032828 7.533041 4.538603 17 6 0 0.077012 8.367238 4.096215 18 6 0 0.272556 9.799807 4.214666 19 6 0 1.549488 10.216926 4.189409 20 6 0 2.586569 9.405833 4.366000 21 6 0 3.013430 7.630453 6.283507 22 6 0 2.262516 6.939531 7.351451 23 6 0 1.047077 5.496104 8.872844 24 6 0 1.313083 6.747678 9.348432 25 6 0 0.937694 7.291005 10.666814 26 6 0 0.272490 6.510393 11.618249 27 6 0 -0.074415 7.035963 12.849964 28 6 0 0.242398 8.363321 13.153813 29 6 0 0.907677 9.152347 12.212171 30 6 0 1.249808 8.616916 10.982264 31 6 0 -0.114514 8.911953 14.430055 32 1 0 4.500285 5.453099 0.510661 33 1 0 5.907844 8.891884 2.388105 34 1 0 0.829210 6.476146 4.642555 35 1 0 -0.576844 10.417273 4.500039 36 1 0 3.614387 8.436414 6.691146 37 1 0 0.523806 4.686156 9.358055 38 1 0 0.021718 5.478452 11.401205 39 1 0 -0.589480 6.423633 13.580995 40 1 0 1.152993 10.181398 12.448309 41 1 0 1.765040 9.221328 10.246547 42 1 0 5.254535 8.280475 4.805203 43 1 0 5.585588 6.550920 5.046482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220089 0.000000 3 F 5.968172 5.277714 0.000000 4 O 2.844458 4.941064 4.201216 0.000000 5 H 3.741631 5.165719 4.307239 0.981324 0.000000 6 N 7.590904 7.084231 4.046959 4.790082 4.065755 7 N 5.582139 6.119195 4.042821 2.738463 1.906787 8 N 5.633681 6.233273 2.971725 2.934974 2.478858 9 N 2.563294 5.674898 5.374444 4.200436 5.166664 10 N 9.356155 11.816221 12.316037 11.745337 12.724581 11 C 6.831099 6.638982 4.507626 3.997872 3.126137 12 C 6.899049 6.812976 2.996458 4.225547 3.718633 13 C 4.677318 6.147685 2.759939 2.414291 2.473230 14 C 3.359545 4.914033 2.964542 1.380148 1.915542 15 C 3.709537 3.696577 2.423999 2.484182 2.966760 16 C 3.605268 2.336933 3.596466 2.816299 3.211821 17 C 4.712600 1.342695 3.982225 4.138818 4.430814 18 C 5.632749 2.404938 3.561907 5.053020 5.374957 19 C 5.818012 3.570139 2.343110 4.847434 5.134724 20 C 5.124850 4.060539 1.354814 3.793053 4.077102 21 C 2.870438 4.867582 3.270040 2.402108 3.218969 22 C 1.744275 5.041962 4.697293 2.907098 3.875436 23 C 1.715808 6.063312 7.088677 4.511969 5.438647 24 C 2.544645 6.214781 6.694281 4.943119 5.918707 25 C 3.990979 7.241926 7.747456 6.396775 7.375063 26 C 4.709905 8.108836 9.081931 7.369575 8.334075 27 C 6.083609 9.197288 10.124827 8.699540 9.670707 28 C 6.771220 9.509694 10.016536 9.166807 10.146262 29 C 6.299677 8.788862 8.829282 8.412535 9.382740 30 C 4.983836 7.643582 7.617426 7.029187 7.998800 31 C 8.201444 10.770160 11.273428 10.593155 11.572545 32 H 7.344803 6.952043 5.484524 4.580957 3.628773 33 H 7.405033 7.244008 2.704051 4.915532 4.562414 34 H 3.021722 2.588126 4.470222 2.446242 2.849016 35 H 6.253800 2.678288 4.492656 6.023070 6.396215 36 H 3.736223 5.610279 3.080496 3.329098 4.064900 37 H 2.446184 6.671793 8.122722 5.281450 6.152261 38 H 4.436228 8.104872 9.417820 7.231506 8.163443 39 H 6.781601 9.951474 11.138643 9.495605 10.454106 40 H 7.123340 9.272576 8.970721 9.024963 9.977484 41 H 4.914177 7.230635 6.692960 6.572546 7.515033 42 H 5.277920 6.488160 2.223383 3.351342 3.508480 43 H 4.675434 6.978486 3.801523 2.605881 2.691467 6 7 8 9 10 6 N 0.000000 7 N 2.248479 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.205934 6.633549 6.149430 0.000000 10 N 15.709023 14.235958 13.659439 7.611324 0.000000 11 C 1.352900 1.319471 2.091003 7.838367 15.439614 12 C 1.319463 2.198263 1.341090 7.205993 14.606370 13 C 3.609268 2.432298 1.453140 4.883667 12.305957 14 C 4.483492 2.897444 2.443711 3.775350 11.366904 15 C 4.978926 3.820772 3.322995 3.616138 10.990069 16 C 5.603102 4.326028 4.244992 4.048019 11.164776 17 C 6.212930 5.297646 5.185920 4.847446 11.416610 18 C 6.499688 5.970932 5.560321 5.114104 11.274403 19 C 5.738380 5.446573 4.776255 5.062374 11.470885 20 C 4.827130 4.349843 3.567014 4.539926 11.489720 21 C 5.803716 4.365409 3.776268 2.407748 9.942139 22 C 7.095524 5.406149 5.046496 1.298626 8.870137 23 C 9.184899 7.243871 7.167181 2.301987 7.770055 24 C 9.314369 7.569954 7.250251 1.377207 6.861944 25 C 10.647028 8.982356 8.575852 2.457463 5.387561 26 C 11.821392 10.041403 9.746099 3.742142 4.826978 27 C 13.057250 11.341128 10.976881 4.877101 3.506053 28 C 13.241606 11.693434 11.178251 5.071632 2.591410 29 C 12.212044 10.805659 10.181089 4.217549 3.507899 30 C 10.884213 9.434430 8.843723 2.833426 4.829393 31 C 14.601842 13.098230 12.545930 6.472155 1.157125 32 H 2.148859 2.100112 3.132327 8.599332 16.209103 33 H 2.146837 3.227262 2.130220 7.348738 14.522647 34 H 5.891708 4.292852 4.494209 4.143721 11.261226 35 H 7.544622 7.054516 6.641092 5.534546 11.012822 36 H 6.065498 4.911008 4.057110 2.556401 9.688612 37 H 10.036287 8.012979 8.054079 3.344588 7.738144 38 H 11.858318 9.954753 9.801861 4.101896 5.627815 39 H 13.964959 12.178435 11.883246 5.842801 3.485934 40 H 12.534178 11.281146 10.550994 4.846684 3.489192 41 H 10.109428 8.807437 8.109908 2.452148 5.647614 42 H 3.933085 3.308094 2.067049 4.951115 12.111066 43 H 4.152289 2.771822 2.082390 5.052747 12.335068 11 12 13 14 15 11 C 0.000000 12 C 2.090397 0.000000 13 C 3.480831 2.540753 0.000000 14 C 4.075134 3.610641 1.516146 0.000000 15 C 4.745337 4.147950 2.689266 1.559125 0.000000 16 C 5.149725 5.060633 3.900200 2.590413 1.483204 17 C 5.901135 5.761330 4.990819 3.821340 2.454746 18 C 6.482851 5.909056 5.304317 4.364491 2.818443 19 C 5.934558 4.986464 4.492733 3.866325 2.424475 20 C 4.979271 3.930108 3.169348 2.667292 1.473124 21 C 5.513079 4.808385 2.595686 1.470990 1.576542 22 C 6.628303 6.180904 3.869430 2.619277 2.688812 23 C 8.499503 8.397333 6.063921 4.791374 4.901592 24 C 8.811848 8.385765 6.018146 4.834577 4.749616 25 C 10.215385 9.658149 7.290274 6.184924 5.985376 26 C 11.294746 10.883017 8.485195 7.339755 7.200080 27 C 12.588155 12.073199 9.680684 8.584552 8.374157 28 C 12.909611 12.179195 9.843987 8.843328 8.524113 29 C 11.984798 11.104949 8.841102 7.917854 7.532338 30 C 10.620430 9.802257 7.517155 6.550489 6.204847 31 C 14.307112 13.514921 11.199326 10.235799 9.880898 32 H 1.080484 3.134293 4.463452 4.898245 5.531779 33 H 3.148302 1.079839 2.883143 4.048908 4.420654 34 H 5.199448 5.468550 4.173142 2.767737 2.221612 35 H 7.550076 6.960581 6.335736 5.359090 3.802552 36 H 5.990873 4.920066 2.755560 2.180547 2.208115 37 H 9.262679 9.314470 7.004141 5.731686 5.879463 38 H 11.217252 11.001852 8.603613 7.405194 7.371404 39 H 13.435800 13.013973 10.604161 9.482934 9.310258 40 H 12.417807 11.380878 9.211157 8.390223 7.931405 41 H 9.948934 8.986964 6.787492 5.913810 5.500647 42 H 4.146602 2.668479 1.085587 2.172705 2.892552 43 H 3.888870 3.185958 1.093171 2.118511 3.548980 16 17 18 19 20 16 C 0.000000 17 C 1.343569 0.000000 18 C 2.412712 1.450697 0.000000 19 C 2.755379 2.366055 1.343570 0.000000 20 C 2.439518 2.729348 2.352184 1.328380 0.000000 21 C 2.641394 3.734924 4.061845 3.635686 2.647832 22 C 3.126739 4.172690 4.688341 4.609581 3.885945 23 C 4.789045 5.656910 6.389082 6.668818 6.161790 24 C 4.881577 5.633528 6.062487 6.221502 5.788971 25 C 6.133726 6.713556 6.954619 7.133869 6.847740 26 C 7.193421 7.750296 8.101438 8.399808 8.144547 27 C 8.399512 8.855696 9.073456 9.368074 9.201890 28 C 8.691144 9.059109 9.053881 9.246885 9.154651 29 C 7.843561 8.196044 8.048768 8.118495 8.027785 30 C 6.537784 6.989668 6.939354 6.985178 6.795901 31 C 10.052791 10.349959 10.261203 10.456706 10.431921 32 H 5.707340 6.396385 7.105435 6.703315 5.843804 33 H 5.498807 6.098484 5.993089 4.898541 3.899626 34 H 1.081339 2.107254 3.397010 3.836350 3.427515 35 H 3.303230 2.189348 1.088202 2.158221 3.323877 36 H 3.480513 4.387651 4.377171 3.700367 2.720751 37 H 5.620584 6.437154 7.257204 7.639132 7.172932 38 H 7.234569 7.855637 8.389480 8.763403 8.455584 39 H 9.253514 9.704786 9.993487 10.352108 10.192985 40 H 8.342163 8.614314 8.289371 8.268489 8.245021 41 H 5.997255 6.434710 6.240652 6.142198 5.940521 42 H 4.295643 5.226562 5.241872 4.225686 2.928716 43 H 4.685096 5.877622 6.282953 5.519446 4.196153 21 22 23 24 25 21 C 0.000000 22 C 1.477075 0.000000 23 C 3.889301 2.423925 0.000000 24 C 3.614449 2.219496 1.365056 0.000000 25 C 4.861820 3.587523 2.540071 1.474535 0.000000 26 C 6.101374 4.727571 3.027543 2.508228 1.398957 27 C 7.280561 5.975299 4.409807 3.777432 2.419826 28 C 7.444248 6.306779 5.214896 4.270550 2.796152 29 C 6.472975 5.509876 4.953649 3.761354 2.419426 30 C 5.114859 4.125772 3.772296 2.483437 1.398200 31 C 8.820007 7.723170 6.625701 5.704824 4.230437 32 H 6.346444 7.349387 9.047243 9.483690 10.918672 33 H 5.014279 6.460256 8.786935 8.611365 9.787862 34 H 2.965799 3.099550 4.347792 4.738475 6.080087 35 H 4.882335 5.318572 6.780593 6.367470 7.077888 36 H 1.084846 2.122314 4.471724 3.899872 4.927736 37 H 4.931528 3.482423 1.079471 2.207470 2.944383 38 H 6.306528 4.853498 2.728421 2.737231 2.159558 39 H 8.227437 6.870753 5.070041 4.651811 3.402506 40 H 6.926279 6.141556 5.894671 4.628748 3.402125 41 H 4.449163 3.719632 4.034826 2.670172 2.141792 42 H 2.762329 4.151348 6.480828 6.206887 7.346608 43 H 3.051495 4.062845 6.029243 6.066283 7.330674 26 27 28 29 30 26 C 0.000000 27 C 1.383362 0.000000 28 C 2.406700 1.398061 0.000000 29 C 2.781388 2.418753 1.397086 0.000000 30 C 2.407709 2.782316 2.407242 1.384345 0.000000 31 C 3.717999 2.453086 1.434286 2.453910 3.719635 32 H 11.931916 13.254876 13.654607 12.787360 11.411827 33 H 11.073585 12.193539 12.176910 11.026413 9.779186 34 H 6.997958 8.275959 8.737694 8.029152 6.704603 35 H 8.164190 9.022580 8.931836 7.954925 6.971168 36 H 6.257330 7.314340 7.289837 6.190360 4.902806 37 H 2.915387 4.251223 5.292308 5.314151 4.314627 38 H 1.083927 2.129315 3.382721 3.865241 3.396126 39 H 2.145435 1.083811 2.153345 3.400153 3.866119 40 H 3.865302 3.400238 2.152283 1.083923 2.146222 41 H 3.385031 3.864867 3.392169 2.145578 1.082616 42 H 8.623895 9.729579 9.737950 8.632410 7.369336 43 H 8.450964 9.652215 9.877414 8.944125 7.635498 31 32 33 34 35 31 C 0.000000 32 H 15.066836 0.000000 33 H 13.463943 4.163083 0.000000 34 H 10.130100 5.621028 6.058949 0.000000 35 H 10.054102 8.144654 6.988438 4.186858 0.000000 36 H 8.603578 6.919781 4.897301 3.974492 5.127492 37 H 6.632496 9.730208 9.759930 5.053046 7.593251 38 H 4.580548 11.775490 11.293095 6.879447 8.507428 39 H 2.671747 14.059917 13.175291 9.050478 9.920337 40 H 2.673085 13.269085 11.201749 8.646591 8.137751 41 H 4.596757 10.792061 8.889684 6.310034 6.319578 42 H 11.039168 5.196733 2.577402 4.781795 6.218040 43 H 11.230187 4.791321 3.556815 4.774084 7.295400 36 37 38 39 40 36 H 0.000000 37 H 5.543332 0.000000 38 H 6.621289 2.248175 0.000000 39 H 8.318282 4.700155 2.453245 0.000000 40 H 6.499874 6.335869 4.949132 4.294181 0.000000 41 H 4.083755 4.785172 4.287368 4.948677 2.478728 42 H 2.504233 7.485145 8.873610 10.705835 8.879934 43 H 3.185223 6.905697 8.514068 10.534970 9.360306 41 42 43 41 H 0.000000 42 H 6.532229 0.000000 43 H 6.983434 1.777406 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185716 0.0636847 0.0615245 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3566514995 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000392 -0.000333 0.000216 Rot= 1.000000 0.000007 -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= 36185187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3037. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2665 627. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3037. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2237 2145. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005503 A.U. after 6 cycles NFock= 6 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 -0.000000293 -0.000003808 0.000003400 2 9 0.000002050 0.000001164 -0.000000560 3 9 0.000001696 -0.000000363 0.000000527 4 8 0.000004222 -0.000010854 -0.000009800 5 1 -0.000006004 0.000005563 0.000009023 6 7 0.000001579 0.000003695 -0.000002277 7 7 0.000001026 0.000003700 -0.000006867 8 7 -0.000005444 0.000006536 0.000001488 9 7 0.000000033 -0.000000520 -0.000002010 10 7 -0.000000140 -0.000000806 0.000001931 11 6 -0.000003481 -0.000012721 0.000004312 12 6 0.000004379 -0.000004538 0.000004570 13 6 0.000004217 -0.000004080 -0.000000547 14 6 -0.000003840 0.000015102 0.000001550 15 6 0.000005393 -0.000012346 -0.000002860 16 6 -0.000002252 0.000007642 -0.000000109 17 6 -0.000003041 -0.000006628 -0.000001082 18 6 0.000005323 0.000007482 0.000002790 19 6 0.000001646 -0.000003403 -0.000003103 20 6 -0.000001626 0.000005196 0.000000647 21 6 0.000000195 -0.000001429 0.000001751 22 6 -0.000000006 0.000004855 -0.000001488 23 6 -0.000000607 0.000002950 -0.000004145 24 6 -0.000001378 -0.000002441 0.000003405 25 6 0.000000578 0.000000731 -0.000000001 26 6 0.000000299 0.000000356 -0.000005201 27 6 -0.000001732 0.000002380 0.000004818 28 6 -0.000001415 -0.000003156 0.000002292 29 6 0.000000662 0.000004445 0.000002061 30 6 -0.000000187 -0.000005063 -0.000000837 31 6 0.000000250 0.000001448 -0.000004964 32 1 -0.000000264 -0.000000242 -0.000001244 33 1 -0.000000670 0.000000691 0.000002665 34 1 0.000000211 -0.000000584 -0.000001008 35 1 0.000001489 0.000000444 0.000001349 36 1 0.000000193 0.000000019 0.000000346 37 1 -0.000001401 0.000000021 0.000000311 38 1 -0.000001755 0.000000245 -0.000000351 39 1 -0.000000554 0.000000533 -0.000000909 40 1 0.000000198 -0.000001298 0.000000092 41 1 0.000000491 0.000000160 -0.000000620 42 1 -0.000001139 -0.000000139 0.000001244 43 1 0.000001098 -0.000000937 -0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015102 RMS 0.000003766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011426 RMS 0.000001694 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= -5.41D-09 DEPred=-3.92D-09 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.61D-03 DXMaxT set to 2.33D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00084 0.00265 0.00619 0.01022 0.01125 Eigenvalues --- 0.01454 0.01539 0.01636 0.01750 0.01803 Eigenvalues --- 0.01863 0.01884 0.02020 0.02093 0.02119 Eigenvalues --- 0.02147 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02227 0.02235 0.02239 0.02329 0.02398 Eigenvalues --- 0.02481 0.02512 0.02529 0.02547 0.02625 Eigenvalues --- 0.02716 0.03053 0.04436 0.04860 0.05457 Eigenvalues --- 0.05603 0.05745 0.05963 0.06508 0.07096 Eigenvalues --- 0.08542 0.09001 0.09246 0.11253 0.12880 Eigenvalues --- 0.13436 0.15635 0.15844 0.15991 0.15996 Eigenvalues --- 0.16000 0.16003 0.16016 0.16047 0.16138 Eigenvalues --- 0.16542 0.17779 0.17987 0.20324 0.21224 Eigenvalues --- 0.22074 0.22632 0.22860 0.23060 0.23427 Eigenvalues --- 0.23938 0.23994 0.24334 0.24734 0.24996 Eigenvalues --- 0.25023 0.25503 0.25815 0.26072 0.27281 Eigenvalues --- 0.27903 0.29972 0.31092 0.31507 0.32396 Eigenvalues --- 0.33131 0.33343 0.34347 0.34786 0.34992 Eigenvalues --- 0.35110 0.35335 0.35345 0.35415 0.35440 Eigenvalues --- 0.35473 0.35484 0.35590 0.35761 0.35827 Eigenvalues --- 0.35968 0.36090 0.36625 0.36889 0.40480 Eigenvalues --- 0.42220 0.42743 0.46002 0.46104 0.46676 Eigenvalues --- 0.47268 0.47619 0.48278 0.49357 0.50446 Eigenvalues --- 0.50564 0.51770 0.52331 0.52643 0.54413 Eigenvalues --- 0.55238 0.56220 0.58266 0.58880 0.64187 Eigenvalues --- 0.64863 0.75440 1.35237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.87413667D-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: 1.92720 -0.92720 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045294 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29620 0.00000 0.00000 0.00001 0.00001 3.29621 R2 3.24241 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53733 -0.00000 -0.00002 0.00000 -0.00002 2.53730 R4 2.56023 0.00000 0.00002 -0.00000 0.00002 2.56025 R5 1.85443 -0.00001 0.00002 -0.00001 0.00000 1.85444 R6 2.60810 0.00001 -0.00000 0.00001 0.00001 2.60811 R7 2.55661 0.00001 -0.00000 0.00001 0.00000 2.55661 R8 2.49342 0.00000 -0.00002 0.00000 -0.00001 2.49341 R9 2.56077 0.00000 0.00001 -0.00000 0.00001 2.56078 R10 2.49344 -0.00000 -0.00000 -0.00000 -0.00001 2.49343 R11 2.53429 -0.00000 0.00001 -0.00001 0.00001 2.53430 R12 2.74604 -0.00000 -0.00001 0.00000 -0.00001 2.74603 R13 2.45405 -0.00000 -0.00000 -0.00000 -0.00000 2.45404 R14 2.60254 0.00000 0.00000 0.00000 0.00001 2.60255 R15 2.18665 0.00000 0.00001 -0.00000 0.00001 2.18666 R16 2.04182 0.00000 -0.00000 0.00000 -0.00000 2.04182 R17 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R18 2.86510 -0.00000 0.00001 0.00000 0.00001 2.86511 R19 2.05146 0.00000 0.00000 -0.00000 0.00000 2.05146 R20 2.06579 0.00000 -0.00000 0.00000 -0.00000 2.06579 R21 2.94632 -0.00001 -0.00002 -0.00002 -0.00005 2.94627 R22 2.77977 -0.00000 -0.00000 0.00000 0.00000 2.77977 R23 2.80285 0.00000 0.00001 -0.00000 0.00001 2.80286 R24 2.78380 0.00000 -0.00001 0.00001 -0.00000 2.78380 R25 2.97923 0.00000 0.00002 0.00000 0.00002 2.97926 R26 2.53898 -0.00000 0.00000 -0.00000 0.00000 2.53898 R27 2.04343 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74142 0.00001 0.00001 0.00001 0.00002 2.74144 R29 2.53898 -0.00000 -0.00000 -0.00000 -0.00001 2.53897 R30 2.05640 -0.00000 0.00000 -0.00000 0.00000 2.05640 R31 2.51027 -0.00000 -0.00000 -0.00000 -0.00001 2.51027 R32 2.79127 -0.00000 -0.00000 0.00000 -0.00000 2.79127 R33 2.05006 0.00000 -0.00000 0.00000 -0.00000 2.05006 R34 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R35 2.03991 0.00000 -0.00000 0.00000 -0.00000 2.03990 R36 2.78647 -0.00000 0.00000 -0.00000 -0.00000 2.78647 R37 2.64364 -0.00000 0.00000 -0.00000 -0.00000 2.64364 R38 2.64221 -0.00000 0.00001 -0.00000 0.00000 2.64222 R39 2.61417 0.00000 -0.00001 0.00001 -0.00000 2.61417 R40 2.04832 0.00000 -0.00000 0.00000 -0.00000 2.04832 R41 2.64195 -0.00000 0.00000 -0.00000 0.00000 2.64195 R42 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R43 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R44 2.71041 -0.00000 0.00000 -0.00000 -0.00000 2.71040 R45 2.61603 0.00000 -0.00001 0.00000 -0.00000 2.61603 R46 2.04832 -0.00000 0.00000 -0.00000 0.00000 2.04832 R47 2.04585 0.00000 -0.00000 0.00000 -0.00000 2.04585 A1 1.55224 0.00000 -0.00000 0.00000 0.00000 1.55224 A2 1.87119 -0.00000 0.00000 -0.00001 -0.00001 1.87118 A3 1.79634 0.00000 0.00001 -0.00001 0.00001 1.79635 A4 1.79498 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.90655 -0.00000 -0.00001 -0.00000 -0.00001 1.90654 A6 2.09411 0.00000 -0.00002 0.00001 -0.00001 2.09409 A7 2.28239 -0.00000 0.00003 -0.00000 0.00002 2.28241 A8 1.95570 0.00000 -0.00000 0.00001 0.00000 1.95570 A9 1.99956 -0.00000 -0.00000 0.00000 -0.00000 1.99956 A10 2.15802 0.00000 0.00001 -0.00001 0.00001 2.15802 A11 2.12560 0.00000 -0.00001 0.00001 -0.00000 2.12560 A12 1.92729 -0.00000 -0.00000 0.00001 0.00000 1.92730 A13 2.21084 0.00000 0.00001 0.00000 0.00001 2.21085 A14 2.14503 -0.00000 -0.00001 -0.00001 -0.00002 2.14502 A15 1.93302 -0.00000 -0.00001 0.00001 -0.00000 1.93302 A16 1.88750 0.00000 0.00001 -0.00000 0.00001 1.88750 A17 1.90086 -0.00000 0.00000 -0.00000 -0.00000 1.90086 A18 1.95815 -0.00000 0.00001 -0.00001 0.00000 1.95815 A19 1.87546 0.00000 -0.00001 0.00001 -0.00000 1.87546 A20 1.90817 -0.00000 0.00000 -0.00000 0.00000 1.90818 A21 1.96965 -0.00000 -0.00000 -0.00001 -0.00001 1.96964 A22 2.01141 0.00000 0.00002 -0.00002 0.00000 2.01141 A23 2.00320 0.00000 0.00000 0.00000 0.00001 2.00320 A24 2.12862 -0.00000 -0.00002 0.00001 -0.00001 2.12862 A25 2.10604 -0.00000 -0.00001 0.00001 -0.00000 2.10604 A26 2.03713 0.00000 0.00002 0.00000 0.00002 2.03715 A27 2.14978 -0.00000 0.00002 0.00001 0.00003 2.14981 A28 1.94105 -0.00000 -0.00000 -0.00000 -0.00001 1.94104 A29 2.08289 0.00000 -0.00002 0.00000 -0.00002 2.08287 A30 2.10262 -0.00000 -0.00001 -0.00001 -0.00002 2.10260 A31 2.10250 0.00000 -0.00000 0.00001 0.00000 2.10251 A32 2.08096 -0.00000 0.00000 -0.00001 -0.00000 2.08095 A33 2.09965 -0.00000 0.00000 -0.00000 0.00000 2.09965 A34 2.11023 0.00000 0.00002 0.00000 0.00002 2.11025 A35 2.07334 0.00000 -0.00001 0.00001 -0.00000 2.07333 A36 2.08328 -0.00000 -0.00000 -0.00001 -0.00001 2.08327 A37 2.01878 0.00000 0.00000 -0.00000 0.00000 2.01878 A38 2.06750 -0.00000 -0.00002 0.00000 -0.00002 2.06748 A39 2.17805 0.00000 0.00002 -0.00000 0.00002 2.17806 A40 2.15308 0.00000 -0.00001 0.00001 -0.00000 2.15307 A41 2.05841 -0.00000 -0.00001 0.00001 -0.00000 2.05841 A42 2.12363 0.00000 -0.00000 -0.00000 -0.00000 2.12363 A43 2.09042 -0.00000 0.00000 -0.00001 -0.00000 2.09042 A44 2.18801 0.00000 -0.00001 0.00001 0.00000 2.18802 A45 2.02981 -0.00000 0.00001 0.00000 0.00001 2.02982 A46 2.15340 0.00000 0.00002 -0.00001 0.00001 2.15341 A47 1.93342 -0.00000 0.00001 -0.00000 0.00001 1.93343 A48 1.93634 -0.00000 -0.00001 0.00000 -0.00001 1.93633 A49 1.98941 -0.00000 0.00000 -0.00001 -0.00001 1.98940 A50 2.19586 0.00000 -0.00000 0.00001 0.00000 2.19586 A51 2.09768 0.00000 -0.00000 0.00000 0.00000 2.09768 A52 1.93483 0.00000 0.00000 -0.00000 -0.00000 1.93483 A53 2.10139 -0.00000 0.00001 0.00000 0.00001 2.10140 A54 2.24696 -0.00000 -0.00001 -0.00000 -0.00001 2.24694 A55 1.99252 -0.00000 -0.00000 -0.00000 -0.00000 1.99252 A56 2.07670 -0.00000 -0.00000 0.00000 -0.00000 2.07669 A57 2.21397 0.00000 0.00000 0.00000 0.00000 2.21397 A58 2.12178 0.00000 0.00000 0.00000 0.00001 2.12179 A59 2.08784 -0.00000 -0.00000 -0.00000 -0.00000 2.08784 A60 2.07356 -0.00000 -0.00000 -0.00000 -0.00000 2.07356 A61 2.10923 0.00000 0.00000 -0.00000 0.00000 2.10924 A62 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A63 2.07370 -0.00000 -0.00000 -0.00000 -0.00000 2.07370 A64 2.09139 -0.00000 0.00000 -0.00000 0.00000 2.09139 A65 2.10028 0.00000 0.00000 -0.00000 0.00000 2.10028 A66 2.09152 0.00000 -0.00000 0.00000 -0.00000 2.09152 A67 2.09166 0.00000 -0.00000 0.00000 -0.00000 2.09166 A68 2.09459 0.00000 -0.00000 0.00000 -0.00000 2.09458 A69 2.09694 -0.00000 0.00001 -0.00000 0.00000 2.09694 A70 2.09216 -0.00000 0.00000 -0.00000 0.00000 2.09216 A71 2.09106 0.00000 -0.00000 0.00000 -0.00000 2.09106 A72 2.09996 0.00000 -0.00000 0.00000 0.00000 2.09996 A73 2.10837 0.00000 -0.00000 0.00000 0.00000 2.10837 A74 2.07412 -0.00000 -0.00001 -0.00000 -0.00001 2.07412 A75 2.10069 -0.00000 0.00001 -0.00000 0.00001 2.10070 A76 3.14098 -0.00000 0.00002 -0.00002 0.00000 3.14098 A77 3.14200 0.00000 -0.00001 0.00002 0.00001 3.14201 D1 0.01122 0.00000 0.00001 0.00002 0.00003 0.01125 D2 3.12920 0.00000 0.00001 0.00001 0.00003 3.12923 D3 -0.01016 -0.00000 0.00000 -0.00002 -0.00002 -0.01018 D4 3.13594 -0.00000 0.00007 -0.00000 0.00007 3.13600 D5 -0.80346 -0.00000 0.00007 -0.00008 -0.00001 -0.80348 D6 1.75331 -0.00000 0.00006 -0.00010 -0.00004 1.75327 D7 2.97475 -0.00000 0.00008 -0.00009 -0.00001 2.97474 D8 -0.00868 0.00000 0.00001 -0.00000 0.00001 -0.00867 D9 3.13352 -0.00000 0.00000 -0.00000 0.00000 3.13352 D10 0.00893 -0.00000 -0.00001 0.00000 -0.00001 0.00892 D11 -3.12564 0.00000 0.00000 0.00001 0.00001 -3.12564 D12 0.00111 0.00000 -0.00001 0.00000 -0.00001 0.00110 D13 3.12682 0.00000 -0.00003 0.00007 0.00004 3.12687 D14 0.00480 -0.00000 0.00000 -0.00000 0.00000 0.00480 D15 -3.13739 0.00000 0.00001 0.00000 0.00001 -3.13738 D16 -0.00667 0.00000 0.00002 -0.00000 0.00001 -0.00665 D17 3.12822 -0.00000 0.00000 -0.00001 -0.00001 3.12821 D18 -3.13010 -0.00000 0.00003 -0.00008 -0.00005 -3.13014 D19 0.00479 -0.00000 0.00002 -0.00008 -0.00006 0.00473 D20 -0.88463 -0.00000 -0.00005 -0.00001 -0.00005 -0.88468 D21 -3.03693 0.00000 -0.00006 0.00000 -0.00006 -3.03699 D22 1.17424 -0.00000 -0.00007 0.00001 -0.00006 1.17418 D23 2.23717 0.00000 -0.00007 0.00008 0.00001 2.23718 D24 0.08486 0.00000 -0.00008 0.00009 0.00001 0.08487 D25 -1.98715 0.00000 -0.00009 0.00009 0.00000 -1.98715 D26 -0.00900 -0.00000 -0.00002 -0.00001 -0.00002 -0.00903 D27 -3.12844 -0.00000 -0.00002 -0.00000 -0.00002 -3.12846 D28 0.00089 -0.00000 0.00002 -0.00001 0.00001 0.00089 D29 -3.13931 0.00000 -0.00001 -0.00000 -0.00002 -3.13933 D30 1.14115 -0.00000 -0.00002 0.00002 0.00000 1.14116 D31 -1.37118 0.00000 -0.00002 0.00005 0.00002 -1.37116 D32 -2.67881 -0.00000 -0.00003 0.00003 0.00000 -2.67881 D33 -3.03106 -0.00000 -0.00001 0.00002 0.00001 -3.03105 D34 0.73979 0.00000 -0.00001 0.00004 0.00003 0.73982 D35 -0.56784 -0.00000 -0.00002 0.00003 0.00001 -0.56783 D36 -0.93314 -0.00000 -0.00000 0.00001 0.00001 -0.93313 D37 2.83771 0.00000 -0.00001 0.00004 0.00003 2.83774 D38 1.53008 -0.00000 -0.00002 0.00002 0.00001 1.53008 D39 -0.04652 0.00000 0.00003 0.00001 0.00004 -0.04647 D40 -2.56669 0.00000 -0.00002 0.00000 -0.00002 -2.56671 D41 2.45205 -0.00000 0.00003 -0.00001 0.00002 2.45207 D42 -0.06812 -0.00000 -0.00003 -0.00002 -0.00005 -0.06816 D43 0.09746 -0.00000 -0.00001 0.00001 -0.00001 0.09745 D44 2.66498 0.00000 -0.00002 0.00003 0.00000 2.66498 D45 -2.35368 -0.00000 0.00000 -0.00000 0.00000 -2.35368 D46 0.21385 0.00000 -0.00001 0.00002 0.00001 0.21386 D47 -2.87480 0.00000 -0.00008 -0.00002 -0.00010 -2.87489 D48 0.28016 0.00000 -0.00006 -0.00002 -0.00009 0.28007 D49 -0.28325 -0.00000 -0.00002 -0.00001 -0.00003 -0.28329 D50 2.87170 -0.00000 -0.00001 -0.00002 -0.00002 2.87168 D51 2.28890 -0.00000 -0.00008 -0.00002 -0.00011 2.28879 D52 -0.83934 -0.00000 -0.00007 -0.00003 -0.00009 -0.83943 D53 0.07731 0.00000 0.00012 0.00000 0.00012 0.07743 D54 3.06474 0.00000 0.00010 0.00000 0.00010 3.06484 D55 -2.47251 -0.00000 0.00006 -0.00000 0.00006 -2.47246 D56 0.51491 0.00000 0.00004 -0.00000 0.00004 0.51495 D57 1.24585 0.00000 0.00012 0.00001 0.00013 1.24597 D58 -2.04991 0.00000 0.00010 0.00000 0.00011 -2.04980 D59 -0.19981 0.00000 0.00005 -0.00001 0.00004 -0.19977 D60 -2.55704 0.00000 0.00004 -0.00000 0.00004 -2.55700 D61 2.31915 -0.00000 -0.00001 -0.00002 -0.00003 2.31912 D62 -0.03808 -0.00000 -0.00002 -0.00001 -0.00003 -0.03811 D63 3.13672 -0.00000 0.00001 -0.00000 0.00000 3.13673 D64 -0.20042 0.00000 0.00001 -0.00000 0.00001 -0.20041 D65 -0.01837 0.00000 -0.00001 0.00000 -0.00001 -0.01838 D66 2.92767 0.00000 -0.00000 0.00000 0.00000 2.92767 D67 -2.83352 0.00000 -0.00000 0.00003 0.00002 -2.83350 D68 0.50546 0.00000 -0.00003 0.00004 0.00002 0.50548 D69 0.49947 0.00000 -0.00001 0.00003 0.00002 0.49949 D70 -2.44473 0.00000 -0.00004 0.00004 0.00001 -2.44472 D71 -0.27223 -0.00000 0.00003 -0.00005 -0.00002 -0.27225 D72 2.65784 -0.00000 0.00005 -0.00006 -0.00001 2.65782 D73 2.73580 0.00000 -0.00006 0.00003 -0.00003 2.73576 D74 -0.24571 0.00000 -0.00005 0.00003 -0.00001 -0.24572 D75 -0.11885 0.00000 -0.00010 0.00004 -0.00006 -0.11891 D76 2.99778 0.00000 -0.00010 0.00004 -0.00006 2.99772 D77 1.21497 -0.00000 -0.00012 0.00003 -0.00009 1.21489 D78 -1.95158 -0.00000 -0.00011 0.00003 -0.00009 -1.95167 D79 -2.71209 0.00000 -0.00010 0.00002 -0.00007 -2.71217 D80 0.40454 -0.00000 -0.00010 0.00002 -0.00008 0.40446 D81 0.00759 0.00000 -0.00001 0.00003 0.00002 0.00760 D82 -3.13553 0.00000 0.00003 0.00002 0.00004 -3.13549 D83 -3.13898 -0.00000 -0.00009 0.00000 -0.00008 -3.13907 D84 0.00109 -0.00000 -0.00005 -0.00001 -0.00006 0.00103 D85 -3.10572 -0.00000 -0.00068 -0.00003 -0.00071 -3.10643 D86 0.03599 -0.00000 -0.00068 -0.00003 -0.00071 0.03528 D87 0.03747 -0.00000 -0.00072 -0.00002 -0.00074 0.03673 D88 -3.10401 -0.00000 -0.00072 -0.00002 -0.00074 -3.10475 D89 -3.13994 -0.00000 -0.00004 0.00000 -0.00004 -3.13998 D90 0.00406 -0.00000 -0.00009 0.00000 -0.00009 0.00397 D91 0.00154 -0.00000 -0.00004 -0.00000 -0.00004 0.00149 D92 -3.13765 -0.00000 -0.00009 -0.00000 -0.00009 -3.13774 D93 3.14046 0.00000 0.00003 -0.00000 0.00003 3.14049 D94 -0.00066 0.00000 0.00004 -0.00000 0.00003 -0.00062 D95 -0.00102 0.00000 0.00003 0.00000 0.00003 -0.00099 D96 3.14105 0.00000 0.00003 0.00000 0.00004 3.14109 D97 -0.00104 0.00000 0.00002 0.00000 0.00002 -0.00102 D98 -3.14136 0.00000 -0.00000 0.00000 -0.00000 -3.14137 D99 3.13818 0.00000 0.00007 0.00000 0.00007 3.13825 D100 -0.00214 0.00000 0.00004 0.00000 0.00005 -0.00210 D101 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 D102 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D103 3.14034 0.00000 0.00003 0.00000 0.00003 3.14037 D104 -0.00043 -0.00000 0.00002 -0.00000 0.00002 -0.00041 D105 0.00050 -0.00000 -0.00002 -0.00000 -0.00002 0.00049 D106 3.14154 -0.00000 -0.00001 0.00000 -0.00001 3.14153 D107 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D108 -0.00087 0.00000 -0.00000 0.00000 0.00000 -0.00087 D109 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 D110 3.14112 -0.00000 -0.00001 -0.00000 -0.00001 3.14111 D111 -3.14102 -0.00000 -0.00001 -0.00000 -0.00001 -3.14103 D112 0.00008 -0.00000 -0.00001 -0.00000 -0.00001 0.00007 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002600 0.000006 NO RMS Displacement 0.000453 0.000004 NO Predicted change in Energy=-3.003153D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.680772 5.296286 7.290913 2 9 0 -1.137351 7.905811 3.755840 3 9 0 3.818832 9.714335 3.895477 4 8 0 3.133052 5.687239 4.876553 5 1 0 3.391050 5.428989 3.965651 6 7 0 5.358708 7.366083 0.981328 7 7 0 4.540983 5.972740 2.545158 8 7 0 5.011760 7.104564 3.122786 9 7 0 2.004530 7.550090 8.468204 10 7 0 -0.402178 9.353801 15.460101 11 6 0 4.769162 6.181274 1.262409 12 6 0 5.488903 7.920609 2.171503 13 6 0 4.924402 7.275222 4.563220 14 6 0 3.515578 7.001637 5.052186 15 6 0 2.372701 8.051996 4.905991 16 6 0 1.032794 7.532832 4.538539 17 6 0 0.076871 8.366927 4.096187 18 6 0 0.272280 9.799522 4.214649 19 6 0 1.549165 10.216769 4.189336 20 6 0 2.586331 9.405782 4.365883 21 6 0 3.013356 7.630538 6.283475 22 6 0 2.262499 6.939588 7.351439 23 6 0 1.047124 5.496124 8.872858 24 6 0 1.313079 6.747714 9.348429 25 6 0 0.937698 7.291037 10.666815 26 6 0 0.271783 6.510669 11.617952 27 6 0 -0.075060 7.036224 12.849691 28 6 0 0.242512 8.363328 13.153858 29 6 0 0.908475 9.152118 12.212502 30 6 0 1.250545 8.616704 10.982572 31 6 0 -0.114338 8.911940 14.430124 32 1 0 4.500633 5.452995 0.510780 33 1 0 5.907667 8.892105 2.388031 34 1 0 0.829297 6.475913 4.642491 35 1 0 -0.577181 10.416886 4.500064 36 1 0 3.614208 8.436586 6.691095 37 1 0 0.523947 4.686143 9.358117 38 1 0 0.020356 5.478945 11.400639 39 1 0 -0.590683 6.424083 13.580488 40 1 0 1.154370 10.180976 12.448884 41 1 0 1.766296 9.220934 10.247071 42 1 0 5.254427 8.280726 4.805181 43 1 0 5.585646 6.551212 5.046529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.219980 0.000000 3 F 5.968203 5.277690 0.000000 4 O 2.844485 4.941093 4.201227 0.000000 5 H 3.741662 5.165761 4.307217 0.981325 0.000000 6 N 7.590925 7.084349 4.046945 4.790078 4.065734 7 N 5.582167 6.119313 4.042821 2.738464 1.906780 8 N 5.633705 6.233323 2.971705 2.934971 2.478845 9 N 2.563292 5.674886 5.374521 4.200444 5.166671 10 N 9.356160 11.816382 12.316145 11.745340 12.724587 11 C 6.831121 6.639135 4.507626 3.997870 3.126122 12 C 6.899080 6.813045 2.996444 4.225551 3.718619 13 C 4.677353 6.147711 2.759970 2.414292 2.473223 14 C 3.359559 4.914041 2.964568 1.380151 1.915539 15 C 3.709523 3.696578 2.424006 2.484165 2.966723 16 C 3.605215 2.336935 3.596455 2.816301 3.211811 17 C 4.712495 1.342684 3.982219 4.138833 4.430836 18 C 5.632619 2.404934 3.561904 5.053020 5.374969 19 C 5.817926 3.570128 2.343114 4.847433 5.134726 20 C 5.124822 4.060526 1.354824 3.793053 4.077088 21 C 2.870444 4.867555 3.270097 2.402117 3.218972 22 C 1.744279 5.041914 4.697347 2.907112 3.875448 23 C 1.715807 6.063201 7.088723 4.511991 5.438674 24 C 2.544644 6.214729 6.694350 4.943135 5.918725 25 C 3.990977 7.241917 7.747536 6.396786 7.375077 26 C 4.709909 8.108322 9.081941 7.369624 8.334121 27 C 6.083613 9.196890 10.124852 8.699579 9.670745 28 C 6.771223 9.509790 10.016632 9.166812 10.146270 29 C 6.299676 8.789415 8.829449 8.412507 9.382719 30 C 4.983836 7.644154 7.617599 7.029158 7.998780 31 C 8.201445 10.770292 11.273529 10.593156 11.572549 32 H 7.344820 6.952236 5.484528 4.580953 3.628758 33 H 7.405054 7.244030 2.704014 4.915527 4.562393 34 H 3.021701 2.588139 4.470204 2.446237 2.848990 35 H 6.253618 2.678276 4.492665 6.023050 6.396216 36 H 3.736234 5.610238 3.080583 3.329112 4.064909 37 H 2.446190 6.671707 8.122771 5.281479 6.152299 38 H 4.436236 8.103884 9.417771 7.231594 8.163524 39 H 6.781606 9.950783 11.138627 9.495663 10.454162 40 H 7.123339 9.273477 8.970947 9.024913 9.977443 41 H 4.914168 7.231653 6.693213 6.572479 7.514980 42 H 5.277950 6.488182 2.223449 3.351344 3.508474 43 H 4.675483 6.978503 3.801565 2.605871 2.691456 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355106 0.000000 9 N 8.205954 6.633559 6.149424 0.000000 10 N 15.709032 14.235946 13.659397 7.611323 0.000000 11 C 1.352902 1.319468 2.091009 7.838388 15.439628 12 C 1.319456 2.198264 1.341095 7.206010 14.606359 13 C 3.609269 2.432292 1.453136 4.883657 12.305891 14 C 4.483506 2.897460 2.443714 3.775347 11.366890 15 C 4.978925 3.820771 3.322962 3.616188 10.990172 16 C 5.603132 4.326066 4.244990 4.048065 11.164926 17 C 6.213038 5.297747 5.185962 4.847435 11.416740 18 C 6.499826 5.971038 5.560363 5.114036 11.274474 19 C 5.738496 5.446658 4.776286 5.062336 11.470946 20 C 4.827179 4.349883 3.567016 4.539947 11.489802 21 C 5.803737 4.365427 3.776270 2.407747 9.942131 22 C 7.095542 5.406165 5.046499 1.298625 8.870137 23 C 9.184919 7.243894 7.167199 2.301988 7.770066 24 C 9.314391 7.569970 7.250256 1.377210 6.861947 25 C 10.647047 8.982365 8.575845 2.457464 5.387565 26 C 11.821434 10.041466 9.746175 3.742155 4.826979 27 C 13.057285 11.341176 10.976935 4.877108 3.506053 28 C 13.241618 11.693429 11.178221 5.071629 2.591412 29 C 12.212033 10.805605 10.180980 4.217534 3.507904 30 C 10.884206 9.434378 8.843616 2.833409 4.829396 31 C 14.601850 13.098219 12.545891 6.472150 1.157128 32 H 2.148863 2.100109 3.132333 8.599357 16.209135 33 H 2.146838 3.227261 2.130216 7.348741 14.522615 34 H 5.891695 4.292854 4.494185 4.143804 11.261415 35 H 7.544779 7.054623 6.641132 5.534427 11.012864 36 H 6.065533 4.911033 4.057125 2.556375 9.688555 37 H 10.036312 8.013009 8.054102 3.344587 7.738149 38 H 11.858387 9.954871 9.802020 4.101922 5.627812 39 H 13.965008 12.178515 11.883347 5.842813 3.485932 40 H 12.534150 11.281055 10.550823 4.846663 3.489196 41 H 10.109396 8.807334 8.109716 2.452110 5.647620 42 H 3.933103 3.308098 2.067050 4.951100 12.110986 43 H 4.152273 2.771788 2.082386 5.052723 12.334951 11 12 13 14 15 11 C 0.000000 12 C 2.090398 0.000000 13 C 3.480829 2.540767 0.000000 14 C 4.075153 3.610659 1.516153 0.000000 15 C 4.745346 4.147939 2.689246 1.559100 0.000000 16 C 5.149775 5.060646 3.900203 2.590408 1.483207 17 C 5.901268 5.761397 4.990841 3.821342 2.454751 18 C 6.483007 5.909138 5.304322 4.364471 2.818434 19 C 5.934686 4.986535 4.492740 3.866311 2.424469 20 C 4.979332 3.930136 3.169354 2.667288 1.473123 21 C 5.513104 4.808408 2.595693 1.470991 1.576555 22 C 6.628324 6.180924 3.869437 2.619279 2.688831 23 C 8.499525 8.397362 6.063947 4.791385 4.901598 24 C 8.811872 8.385789 6.018151 4.834582 4.749653 25 C 10.215406 9.658165 7.290262 6.184923 5.985431 26 C 11.294786 10.883091 8.485320 7.339792 7.199997 27 C 12.588190 12.073257 9.680772 8.584578 8.374109 28 C 12.909627 12.179194 9.843939 8.843317 8.524197 29 C 11.984796 11.104891 8.840923 7.917807 7.532550 30 C 10.620431 9.802203 7.516973 6.550443 6.205076 31 C 14.307124 13.514912 11.199265 10.235784 9.880990 32 H 1.080484 3.134293 4.463448 4.898265 5.531798 33 H 3.148305 1.079840 2.883153 4.048912 4.420622 34 H 5.199451 5.468533 4.173136 2.767732 2.221614 35 H 7.550245 6.960673 6.335728 5.359052 3.802537 36 H 5.990908 4.920104 2.755581 2.180557 2.208131 37 H 9.262707 9.314503 7.004167 5.731702 5.879479 38 H 11.217314 11.001986 8.603870 7.405270 7.371199 39 H 13.435846 13.014065 10.604325 9.482978 9.310136 40 H 12.417792 11.380773 9.210876 8.390151 7.931716 41 H 9.948914 8.986849 6.787164 5.913721 5.501025 42 H 4.146615 2.668507 1.085587 2.172711 2.892546 43 H 3.888838 3.185967 1.093171 2.118513 3.548960 16 17 18 19 20 16 C 0.000000 17 C 1.343569 0.000000 18 C 2.412710 1.450706 0.000000 19 C 2.755376 2.366061 1.343567 0.000000 20 C 2.439513 2.729349 2.352177 1.328375 0.000000 21 C 2.641396 3.734895 4.061777 3.635638 2.647829 22 C 3.126742 4.172640 4.688246 4.609518 3.885939 23 C 4.789019 5.656809 6.388938 6.668727 6.161769 24 C 4.881599 5.633481 6.062384 6.221441 5.788977 25 C 6.133781 6.713547 6.954547 7.133830 6.847764 26 C 7.193194 7.749879 8.100954 8.399477 8.144404 27 C 8.399358 8.855376 9.073060 9.367803 9.201783 28 C 8.691259 9.059186 9.053895 9.246905 9.154709 29 C 7.843930 8.196502 8.049194 8.118815 8.028011 30 C 6.538177 6.990150 6.939802 6.985517 6.796142 31 C 10.052925 10.350065 10.261248 10.456747 10.431991 32 H 5.707405 6.396547 7.105625 6.703467 5.843877 33 H 5.498791 6.098508 5.993124 4.898569 3.899621 34 H 1.081339 2.107255 3.397012 3.836347 3.427508 35 H 3.303221 2.189346 1.088202 2.158228 3.323875 36 H 3.480512 4.387614 4.377084 3.700305 2.720750 37 H 5.620577 6.437075 7.257082 7.639056 7.172922 38 H 7.234079 7.854849 8.388642 8.762827 8.455298 39 H 9.253207 9.704238 9.992859 10.351674 10.192786 40 H 8.342721 8.615064 8.290128 8.269055 8.245383 41 H 5.997920 6.435593 6.241552 6.142881 5.940959 42 H 4.295652 5.226585 5.241875 4.225694 2.928732 43 H 4.685092 5.877633 6.282945 5.519444 4.196158 21 22 23 24 25 21 C 0.000000 22 C 1.477074 0.000000 23 C 3.889306 2.423930 0.000000 24 C 3.614453 2.219501 1.365056 0.000000 25 C 4.861820 3.587524 2.540072 1.474534 0.000000 26 C 6.101392 4.727585 3.027540 2.508231 1.398956 27 C 7.280572 5.975308 4.409809 3.777434 2.419826 28 C 7.444241 6.306779 5.214904 4.270552 2.796154 29 C 6.472951 5.509864 4.953659 3.761352 2.419427 30 C 5.114836 4.125761 3.772307 2.483437 1.398202 31 C 8.819997 7.723167 6.625707 5.704824 4.230438 32 H 6.346471 7.349409 9.047261 9.483715 10.918697 33 H 5.014287 6.460263 8.786954 8.611377 9.787864 34 H 2.965823 3.099590 4.347809 4.738542 6.080186 35 H 4.882238 5.318432 6.780383 6.367303 7.077754 36 H 1.084846 2.122305 4.471725 3.899860 4.927711 37 H 4.931535 3.482431 1.079471 2.207464 2.944376 38 H 6.306566 4.853525 2.728411 2.737238 2.159558 39 H 8.227456 6.870767 5.070040 4.651813 3.402506 40 H 6.926242 6.141539 5.894684 4.628746 3.402127 41 H 4.449114 3.719603 4.034834 2.670165 2.141790 42 H 2.762334 4.151351 6.480848 6.206887 7.346589 43 H 3.051500 4.062850 6.029277 6.066283 7.330646 26 27 28 29 30 26 C 0.000000 27 C 1.383362 0.000000 28 C 2.406701 1.398061 0.000000 29 C 2.781388 2.418752 1.397086 0.000000 30 C 2.407709 2.782316 2.407242 1.384343 0.000000 31 C 3.717997 2.453084 1.434284 2.453911 3.719635 32 H 11.931937 13.254898 13.654635 12.787392 11.411861 33 H 11.073657 12.193592 12.176890 11.026321 9.779099 34 H 6.997792 8.275866 8.737851 8.029534 6.705004 35 H 8.163553 9.022044 8.931805 7.955407 6.971668 36 H 6.257386 7.314371 7.289788 6.190227 4.902665 37 H 2.915363 4.251209 5.292310 5.314161 4.314639 38 H 1.083926 2.129313 3.382720 3.865240 3.396127 39 H 2.145435 1.083811 2.153345 3.400152 3.866118 40 H 3.865302 3.400237 2.152282 1.083923 2.146221 41 H 3.385029 3.864865 3.392170 2.145579 1.082615 42 H 8.624018 9.729664 9.737891 8.632208 7.369132 43 H 8.451177 9.652366 9.877329 8.943814 7.635180 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.463913 4.163087 0.000000 34 H 10.130273 5.621041 6.058912 0.000000 35 H 10.054112 8.144863 6.988484 4.186853 0.000000 36 H 8.603522 6.919817 4.897328 3.974512 5.127373 37 H 6.632497 9.730234 9.759952 5.053082 7.593061 38 H 4.580543 11.775509 11.293238 6.879019 8.506365 39 H 2.671744 14.059935 13.175386 9.050239 9.919514 40 H 2.673085 13.269123 11.201598 8.647135 8.138652 41 H 4.596759 10.792096 8.889522 6.310660 6.320623 42 H 11.039093 5.196744 2.577426 4.781798 6.218032 43 H 11.230080 4.791279 3.556838 4.774073 7.295375 36 37 38 39 40 36 H 0.000000 37 H 5.543332 0.000000 38 H 6.621421 2.248119 0.000000 39 H 8.318354 4.700134 2.453242 0.000000 40 H 6.499680 6.335887 4.949131 4.294179 0.000000 41 H 4.083497 4.785185 4.287366 4.948675 2.478732 42 H 2.504252 7.485164 8.873868 10.706000 8.879617 43 H 3.185247 6.905727 8.514513 10.535258 9.359821 41 42 43 41 H 0.000000 42 H 6.531861 0.000000 43 H 6.982871 1.777407 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185677 0.0636838 0.0615248 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3538043167 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000459 -0.000376 0.000248 Rot= 1.000000 0.000008 -0.000004 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1744. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1043 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1744. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1772 1239. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005503 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 -0.000001850 -0.000002826 0.000001137 2 9 -0.000004279 -0.000002267 -0.000002013 3 9 -0.000003902 -0.000002355 0.000003510 4 8 0.000003867 -0.000010180 -0.000009757 5 1 -0.000005918 0.000004550 0.000010653 6 7 0.000002220 0.000001685 -0.000008330 7 7 0.000000845 0.000005988 -0.000003057 8 7 -0.000004336 0.000000664 -0.000006063 9 7 -0.000000946 -0.000000015 0.000000216 10 7 0.000001763 -0.000003965 -0.000005510 11 6 -0.000003453 -0.000010710 0.000004862 12 6 0.000001980 -0.000002813 0.000014514 13 6 0.000001060 -0.000002735 0.000002008 14 6 0.000003137 0.000013176 -0.000002335 15 6 0.000000370 -0.000009839 0.000001982 16 6 -0.000004278 0.000006393 -0.000000764 17 6 0.000006866 0.000000035 0.000001261 18 6 0.000001477 0.000004218 0.000001777 19 6 -0.000000530 -0.000002473 -0.000002755 20 6 0.000008938 0.000006134 -0.000002806 21 6 -0.000001092 -0.000002831 0.000001191 22 6 0.000000089 0.000001583 -0.000001236 23 6 0.000001703 0.000003616 -0.000002034 24 6 -0.000001636 -0.000000610 0.000000654 25 6 0.000000501 0.000003044 0.000000683 26 6 0.000000635 0.000000067 -0.000005333 27 6 -0.000001691 0.000002712 0.000004698 28 6 -0.000001394 -0.000004022 0.000001208 29 6 0.000000434 0.000005321 0.000003460 30 6 -0.000000682 -0.000007467 -0.000002243 31 6 -0.000001610 0.000005180 0.000003251 32 1 -0.000000036 0.000000084 -0.000001612 33 1 -0.000000069 0.000000569 0.000001387 34 1 0.000000364 -0.000000316 -0.000001059 35 1 0.000002492 0.000001587 0.000001359 36 1 0.000000997 0.000000246 -0.000000710 37 1 -0.000001076 -0.000000989 -0.000000930 38 1 -0.000001612 -0.000000014 -0.000000229 39 1 -0.000000604 0.000000449 -0.000000855 40 1 0.000000221 -0.000001327 -0.000000015 41 1 0.000000631 0.000000608 -0.000000500 42 1 -0.000001337 0.000000501 0.000000801 43 1 0.000001742 -0.000000654 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014514 RMS 0.000003875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012650 RMS 0.000001870 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= -4.09D-09 DEPred=-3.00D-09 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.53D-03 DXMaxT set to 2.33D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00071 0.00269 0.00556 0.01005 0.01107 Eigenvalues --- 0.01454 0.01510 0.01572 0.01754 0.01803 Eigenvalues --- 0.01863 0.01885 0.01993 0.02093 0.02114 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02226 0.02235 0.02239 0.02318 0.02399 Eigenvalues --- 0.02447 0.02507 0.02529 0.02548 0.02591 Eigenvalues --- 0.02722 0.03051 0.04436 0.04948 0.05467 Eigenvalues --- 0.05602 0.05765 0.05995 0.06506 0.07116 Eigenvalues --- 0.08441 0.09018 0.09253 0.11349 0.12920 Eigenvalues --- 0.13199 0.15780 0.15889 0.15992 0.15997 Eigenvalues --- 0.16000 0.16002 0.16015 0.16074 0.16245 Eigenvalues --- 0.16681 0.17838 0.17961 0.20426 0.21224 Eigenvalues --- 0.22070 0.22697 0.22979 0.23016 0.23439 Eigenvalues --- 0.23978 0.24032 0.24354 0.24696 0.24994 Eigenvalues --- 0.25061 0.25647 0.25900 0.26279 0.27460 Eigenvalues --- 0.28078 0.30121 0.31204 0.31759 0.32401 Eigenvalues --- 0.33274 0.33375 0.34353 0.34755 0.34994 Eigenvalues --- 0.35172 0.35336 0.35354 0.35437 0.35460 Eigenvalues --- 0.35475 0.35504 0.35603 0.35707 0.35828 Eigenvalues --- 0.35971 0.36112 0.36469 0.36921 0.40485 Eigenvalues --- 0.42220 0.42743 0.46001 0.46108 0.46622 Eigenvalues --- 0.47187 0.47927 0.48298 0.49344 0.50449 Eigenvalues --- 0.50611 0.51776 0.52602 0.53061 0.54737 Eigenvalues --- 0.55965 0.56459 0.58677 0.59897 0.64331 Eigenvalues --- 0.64951 0.73471 1.42582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.56652288D-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: 1.88137 -0.88137 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038283 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29621 0.00000 0.00001 0.00000 0.00001 3.29622 R2 3.24240 -0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53730 0.00001 -0.00002 0.00001 -0.00001 2.53729 R4 2.56025 -0.00001 0.00002 -0.00001 0.00001 2.56025 R5 1.85444 -0.00001 0.00000 -0.00001 -0.00001 1.85443 R6 2.60811 0.00001 0.00001 0.00001 0.00001 2.60812 R7 2.55661 0.00001 0.00000 0.00001 0.00001 2.55662 R8 2.49341 0.00001 -0.00001 0.00001 -0.00000 2.49341 R9 2.56078 -0.00000 0.00001 -0.00000 0.00001 2.56079 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00001 2.49343 R11 2.53430 -0.00001 0.00001 -0.00001 -0.00000 2.53430 R12 2.74603 -0.00000 -0.00001 -0.00000 -0.00001 2.74602 R13 2.45404 0.00000 -0.00000 0.00000 -0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R15 2.18666 -0.00001 0.00001 -0.00000 0.00000 2.18666 R16 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 R17 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R18 2.86511 -0.00000 0.00001 -0.00001 -0.00000 2.86511 R19 2.05146 0.00000 0.00000 0.00000 0.00000 2.05147 R20 2.06579 0.00000 -0.00000 0.00000 -0.00000 2.06579 R21 2.94627 -0.00000 -0.00004 -0.00000 -0.00004 2.94623 R22 2.77977 -0.00000 0.00000 -0.00000 -0.00000 2.77977 R23 2.80286 0.00000 0.00001 -0.00000 0.00000 2.80286 R24 2.78380 0.00000 -0.00000 0.00000 0.00000 2.78380 R25 2.97926 -0.00000 0.00002 -0.00001 0.00002 2.97927 R26 2.53898 -0.00000 0.00000 -0.00000 -0.00000 2.53898 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74144 0.00000 0.00001 -0.00000 0.00001 2.74145 R29 2.53897 -0.00000 -0.00001 0.00000 -0.00001 2.53897 R30 2.05640 -0.00000 0.00000 -0.00000 0.00000 2.05640 R31 2.51027 -0.00000 -0.00001 0.00000 -0.00001 2.51026 R32 2.79127 -0.00000 -0.00000 -0.00000 -0.00000 2.79126 R33 2.05006 0.00000 -0.00000 0.00000 -0.00000 2.05006 R34 2.57958 -0.00000 -0.00000 0.00000 -0.00000 2.57958 R35 2.03990 0.00000 -0.00000 0.00000 -0.00000 2.03990 R36 2.78647 -0.00000 -0.00000 0.00000 -0.00000 2.78646 R37 2.64364 -0.00000 -0.00000 -0.00000 -0.00000 2.64364 R38 2.64222 -0.00000 0.00000 -0.00000 0.00000 2.64222 R39 2.61417 0.00000 -0.00000 0.00000 0.00000 2.61418 R40 2.04832 0.00000 -0.00000 0.00000 -0.00000 2.04832 R41 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R42 2.04811 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R44 2.71040 -0.00000 -0.00000 -0.00000 -0.00000 2.71040 R45 2.61603 0.00000 -0.00000 0.00000 0.00000 2.61603 R46 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R47 2.04585 0.00000 -0.00000 0.00000 -0.00000 2.04585 A1 1.55224 -0.00000 0.00000 -0.00001 -0.00000 1.55224 A2 1.87118 -0.00000 -0.00001 0.00001 -0.00000 1.87117 A3 1.79635 -0.00000 0.00001 -0.00000 0.00000 1.79635 A4 1.79499 0.00000 0.00000 0.00000 0.00001 1.79499 A5 1.90654 0.00000 -0.00001 0.00000 -0.00000 1.90654 A6 2.09409 0.00000 -0.00001 0.00001 -0.00000 2.09409 A7 2.28241 -0.00000 0.00002 -0.00001 0.00001 2.28242 A8 1.95570 -0.00000 0.00000 -0.00000 0.00000 1.95570 A9 1.99956 -0.00000 -0.00000 -0.00001 -0.00001 1.99955 A10 2.15802 0.00000 0.00000 -0.00000 0.00000 2.15803 A11 2.12560 0.00000 -0.00000 0.00001 0.00001 2.12561 A12 1.92730 -0.00000 0.00000 -0.00000 0.00000 1.92730 A13 2.21085 0.00000 0.00001 0.00000 0.00001 2.21086 A14 2.14502 -0.00000 -0.00001 0.00000 -0.00001 2.14500 A15 1.93302 -0.00000 -0.00000 -0.00001 -0.00002 1.93300 A16 1.88750 0.00000 0.00000 0.00000 0.00001 1.88751 A17 1.90086 -0.00000 -0.00000 0.00000 0.00000 1.90087 A18 1.95815 -0.00000 0.00000 -0.00000 -0.00000 1.95815 A19 1.87546 0.00000 -0.00000 0.00001 0.00000 1.87546 A20 1.90818 -0.00000 0.00000 0.00000 0.00001 1.90818 A21 1.96964 0.00000 -0.00001 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A40 2.15307 0.00000 -0.00000 0.00000 0.00000 2.15308 A41 2.05841 -0.00000 -0.00000 -0.00001 -0.00001 2.05841 A42 2.12363 0.00000 -0.00000 0.00001 0.00001 2.12364 A43 2.09042 -0.00000 -0.00000 -0.00000 -0.00000 2.09042 A44 2.18802 0.00000 0.00000 -0.00000 0.00000 2.18802 A45 2.02982 -0.00000 0.00001 -0.00000 0.00001 2.02983 A46 2.15341 0.00000 0.00001 -0.00000 0.00000 2.15342 A47 1.93343 -0.00000 0.00001 -0.00001 0.00000 1.93343 A48 1.93633 0.00000 -0.00001 0.00001 -0.00000 1.93633 A49 1.98940 0.00000 -0.00001 0.00001 0.00000 1.98941 A50 2.19586 -0.00000 0.00000 -0.00000 -0.00000 2.19586 A51 2.09768 0.00000 0.00000 -0.00000 0.00000 2.09768 A52 1.93483 0.00000 -0.00000 0.00001 0.00001 1.93484 A53 2.10140 -0.00000 0.00001 -0.00001 -0.00000 2.10140 A54 2.24694 0.00000 -0.00001 0.00000 -0.00001 2.24694 A55 1.99252 -0.00000 -0.00000 -0.00000 -0.00000 1.99251 A56 2.07669 -0.00000 -0.00000 -0.00000 -0.00000 2.07669 A57 2.21397 0.00000 0.00000 0.00000 0.00001 2.21398 A58 2.12179 0.00000 0.00000 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3.14201 0.00000 0.00001 0.00000 0.00001 3.14202 D1 0.01125 0.00000 0.00002 -0.00001 0.00001 0.01127 D2 3.12923 0.00000 0.00002 -0.00001 0.00002 3.12925 D3 -0.01018 -0.00000 -0.00002 0.00002 -0.00000 -0.01018 D4 3.13600 0.00000 0.00006 0.00000 0.00006 3.13607 D5 -0.80348 -0.00000 -0.00001 -0.00004 -0.00005 -0.80353 D6 1.75327 -0.00000 -0.00003 -0.00004 -0.00007 1.75320 D7 2.97474 -0.00000 -0.00001 -0.00004 -0.00005 2.97469 D8 -0.00867 0.00000 0.00001 -0.00000 0.00000 -0.00867 D9 3.13352 -0.00000 0.00000 -0.00000 -0.00000 3.13352 D10 0.00892 -0.00000 -0.00001 0.00001 -0.00000 0.00891 D11 -3.12564 0.00000 0.00001 0.00001 0.00002 -3.12562 D12 0.00110 0.00000 -0.00001 0.00000 -0.00000 0.00110 D13 3.12687 0.00000 0.00004 0.00002 0.00006 3.12692 D14 0.00480 -0.00000 0.00000 -0.00000 0.00000 0.00480 D15 -3.13738 0.00000 0.00001 -0.00000 0.00000 -3.13738 D16 -0.00665 -0.00000 0.00001 -0.00001 0.00000 -0.00665 D17 3.12821 -0.00000 -0.00000 -0.00001 -0.00001 3.12820 D18 -3.13014 -0.00000 -0.00004 -0.00003 -0.00007 -3.13021 D19 0.00473 -0.00000 -0.00006 -0.00003 -0.00008 0.00464 D20 -0.88468 -0.00000 -0.00005 0.00005 -0.00000 -0.88468 D21 -3.03699 0.00000 -0.00005 0.00006 0.00001 -3.03698 D22 1.17418 0.00000 -0.00005 0.00005 -0.00000 1.17417 D23 2.23718 0.00000 0.00001 0.00007 0.00008 2.23725 D24 0.08487 0.00000 0.00001 0.00008 0.00008 0.08495 D25 -1.98715 0.00000 0.00000 0.00007 0.00007 -1.98708 D26 -0.00903 -0.00000 -0.00002 0.00000 -0.00002 -0.00905 D27 -3.12846 -0.00000 -0.00002 -0.00001 -0.00003 -3.12849 D28 0.00089 0.00000 0.00001 0.00002 0.00002 0.00091 D29 -3.13933 0.00000 -0.00002 0.00001 -0.00001 -3.13934 D30 1.14116 0.00000 0.00000 0.00001 0.00002 1.14117 D31 -1.37116 0.00000 0.00002 0.00001 0.00003 -1.37112 D32 -2.67881 -0.00000 0.00000 0.00001 0.00001 -2.67880 D33 -3.03105 -0.00000 0.00001 0.00000 0.00001 -3.03103 D34 0.73982 -0.00000 0.00003 0.00000 0.00003 0.73985 D35 -0.56783 -0.00000 0.00001 0.00000 0.00001 -0.56782 D36 -0.93313 0.00000 0.00001 0.00001 0.00002 -0.93311 D37 2.83774 0.00000 0.00003 0.00001 0.00004 2.83777 D38 1.53008 -0.00000 0.00001 0.00001 0.00002 1.53010 D39 -0.04647 -0.00000 0.00004 -0.00002 0.00002 -0.04646 D40 -2.56671 -0.00000 -0.00002 0.00000 -0.00002 -2.56672 D41 2.45207 -0.00000 0.00001 -0.00002 -0.00000 2.45207 D42 -0.06816 -0.00000 -0.00004 0.00000 -0.00004 -0.06820 D43 0.09745 -0.00000 -0.00001 -0.00002 -0.00002 0.09743 D44 2.66498 -0.00000 0.00000 -0.00001 -0.00000 2.66498 D45 -2.35368 -0.00000 0.00000 -0.00002 -0.00002 -2.35369 D46 0.21386 -0.00000 0.00001 -0.00001 0.00000 0.21386 D47 -2.87489 0.00000 -0.00009 0.00003 -0.00006 -2.87495 D48 0.28007 0.00000 -0.00008 0.00002 -0.00006 0.28001 D49 -0.28329 -0.00000 -0.00003 0.00000 -0.00003 -0.28331 D50 2.87168 -0.00000 -0.00002 -0.00001 -0.00003 2.87165 D51 2.28879 -0.00000 -0.00009 0.00002 -0.00007 2.28872 D52 -0.83943 -0.00000 -0.00008 0.00001 -0.00007 -0.83950 D53 0.07743 0.00000 0.00011 -0.00004 0.00007 0.07750 D54 3.06484 0.00000 0.00009 -0.00003 0.00006 3.06490 D55 -2.47246 -0.00000 0.00005 -0.00003 0.00002 -2.47243 D56 0.51495 -0.00000 0.00003 -0.00001 0.00002 0.51497 D57 1.24597 -0.00000 0.00011 -0.00005 0.00006 1.24604 D58 -2.04980 -0.00000 0.00010 -0.00003 0.00006 -2.04974 D59 -0.19977 0.00000 0.00004 0.00001 0.00005 -0.19972 D60 -2.55700 0.00000 0.00004 0.00001 0.00004 -2.55696 D61 2.31912 0.00000 -0.00003 0.00003 0.00000 2.31912 D62 -0.03811 0.00000 -0.00003 0.00003 -0.00000 -0.03812 D63 3.13673 -0.00000 0.00000 -0.00000 0.00000 3.13673 D64 -0.20041 0.00000 0.00001 -0.00001 0.00001 -0.20040 D65 -0.01838 0.00000 -0.00001 0.00001 0.00000 -0.01838 D66 2.92767 0.00000 0.00000 0.00001 0.00001 2.92768 D67 -2.83350 0.00000 0.00002 0.00001 0.00003 -2.83347 D68 0.50548 0.00000 0.00001 0.00002 0.00003 0.50551 D69 0.49949 0.00000 0.00001 0.00002 0.00003 0.49952 D70 -2.44472 0.00000 0.00001 0.00002 0.00003 -2.44469 D71 -0.27225 -0.00000 -0.00001 -0.00003 -0.00004 -0.27229 D72 2.65782 -0.00000 -0.00001 -0.00003 -0.00004 2.65778 D73 2.73576 0.00000 -0.00003 0.00004 0.00001 2.73577 D74 -0.24572 0.00000 -0.00001 0.00003 0.00001 -0.24571 D75 -0.11891 0.00000 -0.00005 0.00004 -0.00001 -0.11892 D76 2.99772 0.00000 -0.00006 0.00005 -0.00001 2.99771 D77 1.21489 0.00000 -0.00008 0.00004 -0.00003 1.21485 D78 -1.95167 0.00000 -0.00008 0.00005 -0.00003 -1.95170 D79 -2.71217 0.00000 -0.00007 0.00004 -0.00003 -2.71220 D80 0.40446 0.00000 -0.00007 0.00004 -0.00002 0.40444 D81 0.00760 -0.00000 0.00001 -0.00002 -0.00001 0.00759 D82 -3.13549 0.00000 0.00004 -0.00001 0.00002 -3.13547 D83 -3.13907 -0.00000 -0.00007 -0.00001 -0.00008 -3.13915 D84 0.00103 -0.00000 -0.00005 0.00000 -0.00005 0.00098 D85 -3.10643 -0.00000 -0.00063 -0.00001 -0.00064 -3.10707 D86 0.03528 -0.00000 -0.00063 -0.00001 -0.00064 0.03464 D87 0.03673 -0.00000 -0.00065 -0.00002 -0.00067 0.03605 D88 -3.10475 -0.00000 -0.00065 -0.00002 -0.00067 -3.10542 D89 -3.13998 -0.00000 -0.00004 -0.00000 -0.00004 -3.14002 D90 0.00397 -0.00000 -0.00008 -0.00000 -0.00008 0.00389 D91 0.00149 -0.00000 -0.00004 0.00000 -0.00004 0.00146 D92 -3.13774 -0.00000 -0.00008 -0.00000 -0.00008 -3.13782 D93 3.14049 0.00000 0.00003 0.00000 0.00003 3.14052 D94 -0.00062 0.00000 0.00003 0.00000 0.00003 -0.00059 D95 -0.00099 0.00000 0.00003 -0.00000 0.00003 -0.00096 D96 3.14109 0.00000 0.00003 -0.00000 0.00003 3.14112 D97 -0.00102 0.00000 0.00002 -0.00000 0.00002 -0.00100 D98 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D99 3.13825 0.00000 0.00006 0.00000 0.00006 3.13832 D100 -0.00210 0.00000 0.00004 0.00000 0.00004 -0.00206 D101 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00002 D102 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D103 3.14037 0.00000 0.00003 -0.00000 0.00003 3.14040 D104 -0.00041 -0.00000 0.00002 -0.00000 0.00002 -0.00039 D105 0.00049 0.00000 -0.00001 0.00000 -0.00001 0.00047 D106 3.14153 0.00000 -0.00001 0.00000 -0.00001 3.14152 D107 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D108 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D109 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D110 3.14111 -0.00000 -0.00001 -0.00000 -0.00001 3.14111 D111 -3.14103 -0.00000 -0.00001 -0.00000 -0.00001 -3.14104 D112 0.00007 -0.00000 -0.00001 -0.00000 -0.00001 0.00006 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002210 0.000006 NO RMS Displacement 0.000383 0.000004 NO Predicted change in Energy=-2.161726D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.680953 5.296262 7.290973 2 9 0 -1.137411 7.905463 3.755893 3 9 0 3.818641 9.714344 3.895338 4 8 0 3.133230 5.687252 4.876622 5 1 0 3.391205 5.429010 3.965716 6 7 0 5.358698 7.366128 0.981305 7 7 0 4.541043 5.972822 2.545198 8 7 0 5.011738 7.104712 3.122773 9 7 0 2.004530 7.550130 8.468200 10 7 0 -0.402116 9.353795 15.460128 11 6 0 4.769221 6.181292 1.262443 12 6 0 5.488843 7.920730 2.171448 13 6 0 4.924411 7.275406 4.563201 14 6 0 3.515621 7.001704 5.052199 15 6 0 2.372663 8.051933 4.905949 16 6 0 1.032787 7.532657 4.538532 17 6 0 0.076780 8.366669 4.096206 18 6 0 0.272092 9.799286 4.214664 19 6 0 1.548943 10.216624 4.189275 20 6 0 2.586174 9.405721 4.365800 21 6 0 3.013343 7.630599 6.283468 22 6 0 2.262548 6.939617 7.351452 23 6 0 1.047274 5.496105 8.872901 24 6 0 1.313121 6.747731 9.348439 25 6 0 0.937707 7.291061 10.666812 26 6 0 0.271164 6.510907 11.617684 27 6 0 -0.075661 7.036457 12.849431 28 6 0 0.242545 8.363347 13.153867 29 6 0 0.909112 9.151934 12.212765 30 6 0 1.251164 8.616522 10.982830 31 6 0 -0.114289 8.911953 14.430138 32 1 0 4.500747 5.452955 0.510848 33 1 0 5.907529 8.892271 2.387936 34 1 0 0.829384 6.475720 4.642489 35 1 0 -0.577401 10.416582 4.500134 36 1 0 3.614108 8.436725 6.691061 37 1 0 0.524207 4.686082 9.358206 38 1 0 0.019187 5.479365 11.400144 39 1 0 -0.591776 6.424483 13.580018 40 1 0 1.155490 10.180628 12.449352 41 1 0 1.767375 9.220595 10.247521 42 1 0 5.254344 8.280950 4.805127 43 1 0 5.585733 6.551470 5.046513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.219952 0.000000 3 F 5.968207 5.277684 0.000000 4 O 2.844481 4.941140 4.201212 0.000000 5 H 3.741647 5.165772 4.307173 0.981320 0.000000 6 N 7.590919 7.084394 4.046910 4.790075 4.065730 7 N 5.582135 6.119290 4.042738 2.738434 1.906759 8 N 5.633694 6.233304 2.971619 2.934957 2.478842 9 N 2.563296 5.674847 5.374559 4.200442 5.166660 10 N 9.356166 11.816407 12.316215 11.745332 12.724572 11 C 6.831095 6.639153 4.507571 3.997854 3.126107 12 C 6.899086 6.813071 2.996402 4.225554 3.718622 13 C 4.677368 6.147715 2.759925 2.414290 2.473234 14 C 3.359561 4.914051 2.964551 1.380158 1.915540 15 C 3.709518 3.696579 2.424005 2.484158 2.966680 16 C 3.605206 2.336935 3.596449 2.816326 3.211789 17 C 4.712463 1.342678 3.982223 4.138866 4.430833 18 C 5.632566 2.404940 3.561909 5.053032 5.374956 19 C 5.817896 3.570123 2.343121 4.847435 5.134701 20 C 5.124814 4.060523 1.354828 3.793049 4.077055 21 C 2.870446 4.867540 3.270116 2.402122 3.218967 22 C 1.744284 5.041887 4.697368 2.907111 3.875437 23 C 1.715805 6.063137 7.088734 4.511985 5.438657 24 C 2.544648 6.214662 6.694381 4.943133 5.918714 25 C 3.990981 7.241851 7.747576 6.396783 7.375065 26 C 4.709914 8.107813 9.081917 7.369651 8.334133 27 C 6.083620 9.196463 10.124844 8.699600 9.670752 28 C 6.771230 9.509777 10.016686 9.166806 10.146256 29 C 6.299681 8.789803 8.829567 8.412475 9.382685 30 C 4.983840 7.644575 7.617722 7.029124 7.998744 31 C 8.201450 10.770298 11.273587 10.593146 11.572532 32 H 7.344786 6.952260 5.484475 4.580936 3.628742 33 H 7.405065 7.244050 2.703982 4.915530 4.562395 34 H 3.021714 2.588146 4.470188 2.446264 2.848956 35 H 6.253529 2.678288 4.492672 6.023047 6.396195 36 H 3.736240 5.610204 3.080618 3.329119 4.064916 37 H 2.446188 6.671679 8.122785 5.281471 6.152282 38 H 4.436247 8.102978 9.417697 7.231655 8.163564 39 H 6.781613 9.950099 11.138582 9.495699 10.454182 40 H 7.123344 9.274158 8.971118 9.024863 9.977394 41 H 4.914167 7.232468 6.693408 6.572415 7.514920 42 H 5.277965 6.488175 2.223416 3.351344 3.508484 43 H 4.675516 6.978514 3.801525 2.605860 2.691467 6 7 8 9 10 6 N 0.000000 7 N 2.248471 0.000000 8 N 2.185087 1.355109 0.000000 9 N 8.205966 6.633532 6.149413 0.000000 10 N 15.709046 14.235913 13.659375 7.611322 0.000000 11 C 1.352907 1.319464 2.091016 7.838378 15.439617 12 C 1.319455 2.198263 1.341094 7.206030 14.606372 13 C 3.609268 2.432290 1.453133 4.883666 12.305877 14 C 4.483515 2.897437 2.443698 3.775345 11.366881 15 C 4.978912 3.820696 3.322900 3.616208 10.990220 16 C 5.603133 4.326006 4.244946 4.048071 11.164979 17 C 6.213078 5.297714 5.185935 4.847399 11.416763 18 C 6.499879 5.971004 5.560324 5.113963 11.274462 19 C 5.738522 5.446605 4.776230 5.062306 11.470973 20 C 4.827177 4.349816 3.566949 4.539957 11.489851 21 C 5.803754 4.365404 3.776259 2.407744 9.942126 22 C 7.095550 5.406137 5.046488 1.298623 8.870136 23 C 9.184914 7.243860 7.167187 2.301986 7.770074 24 C 9.314399 7.569944 7.250250 1.377212 6.861949 25 C 10.647058 8.982338 8.575837 2.457463 5.387567 26 C 11.821461 10.041484 9.746238 3.742164 4.826976 27 C 13.057311 11.341186 10.976984 4.877115 3.506047 28 C 13.241628 11.693398 11.178202 5.071626 2.591412 29 C 12.212027 10.805532 10.180895 4.217522 3.507910 30 C 10.884200 9.434304 8.843528 2.833394 4.829400 31 C 14.601858 13.098183 12.545867 6.472145 1.157130 32 H 2.148869 2.100110 3.132341 8.599342 16.209120 33 H 2.146843 3.227258 2.130210 7.348765 14.522632 34 H 5.891670 4.292779 4.494136 4.143837 11.261493 35 H 7.544845 7.054590 6.641090 5.534299 11.012798 36 H 6.065565 4.911029 4.057130 2.556368 9.688531 37 H 10.036305 8.012974 8.054088 3.344584 7.738157 38 H 11.858434 9.954936 9.802153 4.101945 5.627803 39 H 13.965042 12.178551 11.883437 5.842823 3.485922 40 H 12.534133 11.280952 10.550687 4.846645 3.489206 41 H 10.109372 8.807216 8.109556 2.452077 5.647628 42 H 3.933116 3.308101 2.067053 4.951110 12.110970 43 H 4.152244 2.771785 2.082384 5.052749 12.334940 11 12 13 14 15 11 C 0.000000 12 C 2.090405 0.000000 13 C 3.480830 2.540769 0.000000 14 C 4.075149 3.610670 1.516153 0.000000 15 C 4.745306 4.147926 2.689217 1.559077 0.000000 16 C 5.149747 5.060645 3.900196 2.590412 1.483210 17 C 5.901279 5.761422 4.990838 3.821345 2.454754 18 C 6.483029 5.909162 5.304293 4.364449 2.818425 19 C 5.934682 4.986539 4.492702 3.866286 2.424463 20 C 4.979304 3.930123 3.169316 2.667266 1.473123 21 C 5.513102 4.808428 2.595700 1.470991 1.576563 22 C 6.628311 6.180939 3.869447 2.619278 2.688840 23 C 8.499498 8.397370 6.063961 4.791382 4.901594 24 C 8.811857 8.385808 6.018169 4.834583 4.749662 25 C 10.215393 9.658185 7.290276 6.184921 5.985446 26 C 11.294786 10.883159 8.485452 7.339821 7.199892 27 C 12.588189 12.073317 9.680880 8.584600 8.374031 28 C 12.909614 12.179207 9.843933 8.843309 8.524232 29 C 11.984770 11.104857 8.840804 7.917771 7.532698 30 C 10.620405 9.802168 7.516846 6.550404 6.205240 31 C 14.307109 13.514921 11.199251 10.235772 9.881029 32 H 1.080484 3.134300 4.463449 4.898261 5.531757 33 H 3.148314 1.079840 2.883150 4.048921 4.420615 34 H 5.199396 5.468515 4.173132 2.767741 2.221614 35 H 7.550278 6.960702 6.335685 5.359010 3.802516 36 H 5.990923 4.920140 2.755602 2.180562 2.208138 37 H 9.262677 9.314508 7.004175 5.731698 5.879484 38 H 11.217332 11.002102 8.604114 7.405335 7.370992 39 H 13.435852 13.014153 10.604499 9.483017 9.309993 40 H 12.417757 11.380703 9.210672 8.390093 7.931947 41 H 9.948874 8.986764 6.786909 5.913647 5.501322 42 H 4.146627 2.668522 1.085589 2.172711 2.892525 43 H 3.888819 3.185948 1.093170 2.118515 3.548939 16 17 18 19 20 16 C 0.000000 17 C 1.343568 0.000000 18 C 2.412707 1.450714 0.000000 19 C 2.755372 2.366063 1.343564 0.000000 20 C 2.439512 2.729352 2.352172 1.328372 0.000000 21 C 2.641400 3.734878 4.061725 3.635606 2.647825 22 C 3.126744 4.172611 4.688183 4.609486 3.885939 23 C 4.788999 5.656749 6.388853 6.668682 6.161759 24 C 4.881588 5.633422 6.062291 6.221398 5.788978 25 C 6.133777 6.713493 6.954455 7.133793 6.847772 26 C 7.192943 7.749468 8.100502 8.399184 8.144264 27 C 8.399162 8.855035 9.072671 9.367556 9.201672 28 C 8.691289 9.059177 9.053846 9.246902 9.154739 29 C 7.844183 8.196825 8.049502 8.119072 8.028188 30 C 6.538457 6.990507 6.940143 6.985798 6.796335 31 C 10.052964 10.350071 10.261216 10.456757 10.432027 32 H 5.707377 6.396562 7.105657 6.703470 5.843852 33 H 5.498793 6.098530 5.993143 4.898572 3.899612 34 H 1.081340 2.107256 3.397014 3.836343 3.427503 35 H 3.303211 2.189350 1.088202 2.158229 3.323867 36 H 3.480508 4.387581 4.377007 3.700254 2.720742 37 H 5.620578 6.437045 7.257027 7.639033 7.172922 38 H 7.233610 7.854129 8.387896 8.762328 8.455039 39 H 9.252877 9.703698 9.992268 10.351283 10.192594 40 H 8.343134 8.615632 8.290712 8.269521 8.245675 41 H 5.998442 6.436301 6.242285 6.143462 5.941325 42 H 4.295645 5.226575 5.241835 4.225649 2.928695 43 H 4.685093 5.877635 6.282919 5.519410 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889301 2.423928 0.000000 24 C 3.614452 2.219502 1.365056 0.000000 25 C 4.861816 3.587523 2.540076 1.474534 0.000000 26 C 6.101403 4.727592 3.027540 2.508233 1.398956 27 C 7.280579 5.975313 4.409814 3.777436 2.419828 28 C 7.444234 6.306776 5.214914 4.270553 2.796156 29 C 6.472930 5.509854 4.953671 3.761353 2.419429 30 C 5.114814 4.125750 3.772317 2.483436 1.398203 31 C 8.819988 7.723163 6.625716 5.704824 4.230438 32 H 6.346466 7.349392 9.047225 9.483692 10.918676 33 H 5.014309 6.460282 8.786968 8.611402 9.787890 34 H 2.965845 3.099619 4.347816 4.738560 6.080212 35 H 4.882154 5.318328 6.780247 6.367150 7.077595 36 H 1.084845 2.122302 4.471724 3.899859 4.927704 37 H 4.931531 3.482429 1.079471 2.207460 2.944376 38 H 6.306597 4.853546 2.728406 2.737245 2.159560 39 H 8.227470 6.870776 5.070041 4.651815 3.402506 40 H 6.926211 6.141524 5.894698 4.628746 3.402129 41 H 4.449072 3.719579 4.034841 2.670159 2.141787 42 H 2.762342 4.151361 6.480864 6.206907 7.346604 43 H 3.051519 4.062877 6.029316 6.066325 7.330682 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406701 1.398061 0.000000 29 C 2.781388 2.418752 1.397087 0.000000 30 C 2.407708 2.782314 2.407241 1.384343 0.000000 31 C 3.717996 2.453081 1.434282 2.453911 3.719633 32 H 11.931908 13.254872 13.654617 12.787382 11.411851 33 H 11.073741 12.193666 12.176907 11.026281 9.779058 34 H 6.997584 8.275713 8.737909 8.029792 6.705285 35 H 8.162957 9.021517 8.931695 7.955736 6.972031 36 H 6.257449 7.314416 7.289766 6.190133 4.902562 37 H 2.915349 4.251207 5.292321 5.314179 4.314654 38 H 1.083926 2.129311 3.382718 3.865240 3.396127 39 H 2.145435 1.083810 2.153345 3.400152 3.866116 40 H 3.865302 3.400237 2.152282 1.083923 2.146222 41 H 3.385025 3.864864 3.392171 2.145580 1.082615 42 H 8.624156 9.729777 9.737884 8.632078 7.368994 43 H 8.451424 9.652571 9.877335 8.943622 7.634971 31 32 33 34 35 31 C 0.000000 32 H 15.066845 0.000000 33 H 13.463926 4.163097 0.000000 34 H 10.130341 5.620980 6.058901 0.000000 35 H 10.054022 8.144911 6.988506 4.186849 0.000000 36 H 8.603493 6.919829 4.897365 3.974528 5.127255 37 H 6.632508 9.730195 9.759961 5.053110 7.592960 38 H 4.580539 11.775477 11.293379 6.878593 8.505420 39 H 2.671742 14.059903 13.175495 9.049958 9.918738 40 H 2.673085 13.269119 11.201511 8.647532 8.139328 41 H 4.596759 10.792091 8.889418 6.311145 6.321457 42 H 11.039077 5.196757 2.577436 4.781797 6.217974 43 H 11.230073 4.791261 3.556816 4.774079 7.295330 36 37 38 39 40 36 H 0.000000 37 H 5.543328 0.000000 38 H 6.621549 2.248079 0.000000 39 H 8.318433 4.700123 2.453237 0.000000 40 H 6.499533 6.335910 4.949131 4.294179 0.000000 41 H 4.083294 4.785202 4.287365 4.948674 2.478735 42 H 2.504274 7.485173 8.874120 10.706181 8.879391 43 H 3.185283 6.905752 8.514956 10.535581 9.359481 41 42 43 41 H 0.000000 42 H 6.531581 0.000000 43 H 6.982448 1.777410 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185699 0.0636834 0.0615253 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3567920578 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000471 -0.000363 0.000239 Rot= 1.000000 0.000007 -0.000003 -0.000019 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1758. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1758. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3122 2939. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005503 A.U. after 5 cycles NFock= 5 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 -0.000001822 -0.000000396 0.000000459 2 9 -0.000007033 -0.000003337 -0.000002491 3 9 -0.000007270 -0.000000644 0.000003542 4 8 0.000001172 -0.000005626 -0.000003438 5 1 -0.000003893 0.000003355 0.000006514 6 7 0.000001050 0.000000288 -0.000010353 7 7 0.000000829 0.000004922 0.000000002 8 7 -0.000003041 -0.000004142 -0.000010418 9 7 -0.000002057 0.000000033 0.000000608 10 7 0.000002803 -0.000005077 -0.000009553 11 6 -0.000000484 -0.000003989 0.000004664 12 6 0.000001144 -0.000002953 0.000015378 13 6 -0.000000492 -0.000001894 0.000004509 14 6 0.000005686 0.000006143 -0.000003736 15 6 -0.000003752 -0.000007006 0.000004641 16 6 -0.000003716 0.000004034 -0.000001179 17 6 0.000011285 0.000004965 0.000002614 18 6 -0.000001211 0.000001073 0.000000117 19 6 -0.000001433 -0.000001475 -0.000001659 20 6 0.000013300 0.000005886 -0.000003361 21 6 -0.000000560 -0.000001996 0.000000065 22 6 0.000000332 -0.000000432 -0.000002183 23 6 0.000000898 0.000003024 0.000000413 24 6 -0.000000757 -0.000000293 -0.000000450 25 6 0.000000430 0.000003299 0.000000985 26 6 0.000000274 0.000000073 -0.000003886 27 6 -0.000001315 0.000002032 0.000002979 28 6 -0.000000845 -0.000003121 0.000000086 29 6 0.000000123 0.000004006 0.000003203 30 6 -0.000000695 -0.000006846 -0.000002577 31 6 -0.000002955 0.000006295 0.000008702 32 1 0.000000070 0.000000416 -0.000001066 33 1 0.000000677 -0.000000046 0.000000026 34 1 0.000000264 -0.000000091 -0.000000725 35 1 0.000002878 0.000002067 0.000001035 36 1 0.000001364 0.000000138 -0.000000862 37 1 -0.000001046 -0.000001343 -0.000001377 38 1 -0.000001397 -0.000000112 -0.000000291 39 1 -0.000000743 0.000000338 -0.000000547 40 1 0.000000279 -0.000000948 0.000000009 41 1 0.000000584 0.000000664 -0.000000280 42 1 -0.000000915 -0.000000711 0.000000196 43 1 0.000001992 -0.000000575 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015378 RMS 0.000003796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011142 RMS 0.000001827 Search for a local minimum. Step number 20 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.92D-09 DEPred=-2.16D-09 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.37D-03 DXMaxT set to 2.33D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00064 0.00264 0.00477 0.01005 0.01096 Eigenvalues --- 0.01414 0.01459 0.01567 0.01753 0.01803 Eigenvalues --- 0.01865 0.01887 0.01974 0.02085 0.02097 Eigenvalues --- 0.02119 0.02170 0.02175 0.02204 0.02209 Eigenvalues --- 0.02225 0.02235 0.02239 0.02324 0.02399 Eigenvalues --- 0.02427 0.02508 0.02533 0.02553 0.02601 Eigenvalues --- 0.02824 0.03059 0.04486 0.05103 0.05546 Eigenvalues --- 0.05627 0.05762 0.06065 0.06512 0.07131 Eigenvalues --- 0.08345 0.09029 0.09276 0.11274 0.12998 Eigenvalues --- 0.13110 0.15770 0.15957 0.15991 0.15997 Eigenvalues --- 0.16000 0.16002 0.16015 0.16063 0.16262 Eigenvalues --- 0.16764 0.17616 0.17947 0.20384 0.21200 Eigenvalues --- 0.22048 0.22691 0.22978 0.23238 0.23523 Eigenvalues --- 0.23974 0.24207 0.24364 0.24613 0.24993 Eigenvalues --- 0.25068 0.25731 0.25895 0.25993 0.27865 Eigenvalues --- 0.29393 0.30269 0.30847 0.31640 0.32672 Eigenvalues --- 0.33300 0.33994 0.34360 0.34848 0.34995 Eigenvalues --- 0.35203 0.35340 0.35357 0.35452 0.35474 Eigenvalues --- 0.35502 0.35507 0.35680 0.35801 0.35836 Eigenvalues --- 0.35984 0.36138 0.36503 0.39124 0.40701 Eigenvalues --- 0.42220 0.42742 0.45987 0.46087 0.46411 Eigenvalues --- 0.47113 0.47965 0.48333 0.49304 0.50264 Eigenvalues --- 0.50669 0.51775 0.52612 0.53219 0.54767 Eigenvalues --- 0.55250 0.56789 0.58671 0.60578 0.62293 Eigenvalues --- 0.64833 0.66262 1.41666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.45897459D-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: 1.68446 -0.68446 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025178 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00001 0.00000 0.00001 3.29622 R2 3.24240 -0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53729 0.00001 -0.00001 0.00001 0.00000 2.53730 R4 2.56025 -0.00001 0.00001 -0.00001 -0.00001 2.56025 R5 1.85443 -0.00001 -0.00001 -0.00001 -0.00002 1.85441 R6 2.60812 0.00000 0.00001 0.00000 0.00001 2.60813 R7 2.55662 0.00000 0.00001 0.00000 0.00001 2.55663 R8 2.49341 0.00001 -0.00000 0.00001 0.00001 2.49342 R9 2.56079 -0.00000 0.00000 -0.00001 -0.00000 2.56078 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00001 2.49342 R11 2.53430 -0.00001 -0.00000 -0.00001 -0.00001 2.53429 R12 2.74602 0.00000 -0.00000 0.00001 0.00000 2.74603 R13 2.45404 0.00000 -0.00000 0.00000 -0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R15 2.18666 -0.00001 0.00000 -0.00000 -0.00000 2.18666 R16 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R17 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R18 2.86511 -0.00000 -0.00000 -0.00000 -0.00000 2.86511 R19 2.05147 -0.00000 0.00000 -0.00000 0.00000 2.05147 R20 2.06579 0.00000 -0.00000 0.00000 0.00000 2.06579 R21 2.94623 0.00000 -0.00003 0.00001 -0.00002 2.94621 R22 2.77977 -0.00000 -0.00000 -0.00000 -0.00000 2.77977 R23 2.80286 0.00000 0.00000 0.00000 0.00000 2.80286 R24 2.78380 0.00001 0.00000 0.00001 0.00001 2.78381 R25 2.97927 -0.00000 0.00001 -0.00001 0.00000 2.97928 R26 2.53898 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74145 -0.00000 0.00001 -0.00000 0.00001 2.74146 R29 2.53897 -0.00000 -0.00000 -0.00000 -0.00001 2.53896 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51026 0.00000 -0.00000 0.00000 -0.00000 2.51026 R32 2.79126 -0.00000 -0.00000 -0.00000 -0.00000 2.79126 R33 2.05006 0.00000 -0.00000 0.00000 0.00000 2.05006 R34 2.57958 -0.00000 -0.00000 -0.00000 -0.00000 2.57958 R35 2.03990 0.00000 -0.00000 0.00000 0.00000 2.03991 R36 2.78646 0.00000 -0.00000 0.00000 -0.00000 2.78646 R37 2.64364 -0.00000 -0.00000 -0.00000 -0.00000 2.64364 R38 2.64222 -0.00000 0.00000 -0.00000 -0.00000 2.64222 R39 2.61418 0.00000 0.00000 0.00000 0.00001 2.61418 R40 2.04832 0.00000 -0.00000 0.00000 -0.00000 2.04832 R41 2.64195 -0.00000 -0.00000 -0.00000 -0.00000 2.64195 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R44 2.71040 -0.00000 -0.00000 0.00000 -0.00000 2.71040 R45 2.61603 0.00000 0.00000 0.00000 0.00000 2.61603 R46 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04831 R47 2.04585 0.00000 -0.00000 0.00000 0.00000 2.04585 A1 1.55224 -0.00000 -0.00000 0.00000 -0.00000 1.55223 A2 1.87117 -0.00000 -0.00000 -0.00001 -0.00001 1.87116 A3 1.79635 -0.00000 0.00000 -0.00001 -0.00000 1.79635 A4 1.79499 0.00000 0.00001 -0.00000 0.00000 1.79500 A5 1.90654 0.00000 -0.00000 0.00000 -0.00000 1.90654 A6 2.09409 0.00000 -0.00000 0.00001 0.00001 2.09410 A7 2.28242 -0.00001 0.00001 -0.00002 -0.00001 2.28241 A8 1.95570 0.00000 0.00000 0.00000 0.00000 1.95571 A9 1.99955 0.00000 -0.00001 0.00000 -0.00000 1.99955 A10 2.15803 -0.00000 0.00000 -0.00001 -0.00000 2.15802 A11 2.12561 0.00000 0.00000 0.00000 0.00001 2.12562 A12 1.92730 0.00000 0.00000 0.00000 0.00000 1.92730 A13 2.21086 -0.00000 0.00001 -0.00000 0.00000 2.21087 A14 2.14500 0.00000 -0.00001 0.00000 -0.00001 2.14500 A15 1.93300 0.00000 -0.00001 0.00002 0.00000 1.93301 A16 1.88751 -0.00000 0.00000 -0.00001 -0.00000 1.88751 A17 1.90087 -0.00000 0.00000 -0.00001 -0.00000 1.90086 A18 1.95815 -0.00000 -0.00000 -0.00001 -0.00001 1.95814 A19 1.87546 0.00000 0.00000 0.00001 0.00001 1.87547 A20 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 0.00000 -0.00001 0.00000 -0.00001 1.96962 A22 2.01142 -0.00000 0.00001 -0.00000 0.00000 2.01142 A23 2.00320 -0.00000 -0.00000 -0.00002 -0.00002 2.00318 A24 2.12860 0.00000 -0.00001 0.00002 0.00001 2.12862 A25 2.10605 0.00000 0.00001 -0.00000 0.00001 2.10606 A26 2.03718 0.00000 0.00002 -0.00000 0.00001 2.03719 A27 2.14981 -0.00000 -0.00000 0.00001 0.00001 2.14982 A28 1.94104 -0.00000 -0.00000 -0.00000 -0.00001 1.94103 A29 2.08287 0.00000 -0.00000 0.00001 0.00000 2.08287 A30 2.10259 0.00000 -0.00001 -0.00001 -0.00002 2.10257 A31 2.10251 0.00000 0.00000 0.00001 0.00001 2.10252 A32 2.08095 -0.00000 -0.00000 -0.00000 -0.00001 2.08094 A33 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A34 2.11025 -0.00000 0.00001 -0.00001 -0.00000 2.11025 A35 2.07334 0.00000 0.00000 0.00001 0.00001 2.07335 A36 2.08326 0.00000 -0.00001 0.00000 -0.00001 2.08325 A37 2.01878 -0.00000 -0.00000 -0.00001 -0.00001 2.01877 A38 2.06748 0.00000 -0.00000 0.00001 0.00001 2.06748 A39 2.17807 -0.00000 0.00000 -0.00001 -0.00000 2.17807 A40 2.15308 0.00000 0.00000 0.00001 0.00001 2.15309 A41 2.05841 0.00000 -0.00000 0.00001 0.00001 2.05841 A42 2.12364 -0.00000 0.00001 -0.00000 0.00000 2.12364 A43 2.09042 -0.00000 -0.00000 -0.00001 -0.00001 2.09041 A44 2.18802 -0.00000 0.00000 -0.00000 0.00000 2.18802 A45 2.02983 -0.00000 0.00001 -0.00000 0.00000 2.02983 A46 2.15342 -0.00000 0.00000 -0.00001 -0.00000 2.15342 A47 1.93343 0.00000 0.00000 -0.00000 -0.00000 1.93343 A48 1.93633 0.00000 -0.00000 0.00000 0.00000 1.93633 A49 1.98941 -0.00000 0.00000 -0.00000 -0.00000 1.98940 A50 2.19586 0.00000 -0.00000 0.00000 0.00000 2.19586 A51 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A52 1.93484 0.00000 0.00000 0.00000 0.00000 1.93484 A53 2.10140 -0.00000 -0.00000 -0.00001 -0.00001 2.10139 A54 2.24694 0.00000 -0.00000 0.00001 0.00000 2.24694 A55 1.99251 -0.00000 -0.00000 -0.00000 -0.00000 1.99251 A56 2.07669 -0.00000 -0.00000 0.00000 -0.00000 2.07669 A57 2.21398 0.00000 0.00000 0.00000 0.00001 2.21398 A58 2.12179 -0.00000 0.00000 -0.00000 0.00000 2.12179 A59 2.08784 -0.00000 -0.00000 0.00000 -0.00000 2.08784 A60 2.07356 0.00000 -0.00000 0.00000 -0.00000 2.07356 A61 2.10924 0.00000 0.00000 0.00000 0.00000 2.10924 A62 2.10025 0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.07369 -0.00000 -0.00000 -0.00000 -0.00000 2.07369 A64 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A65 2.10028 0.00000 -0.00000 0.00000 -0.00000 2.10028 A66 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A67 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A68 2.09458 0.00000 -0.00000 0.00000 0.00000 2.09458 A69 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A70 2.09216 -0.00000 -0.00000 -0.00000 -0.00000 2.09216 A71 2.09106 0.00000 -0.00000 0.00000 0.00000 2.09106 A72 2.09997 0.00000 0.00000 0.00000 0.00000 2.09997 A73 2.10837 0.00000 0.00000 0.00000 0.00000 2.10838 A74 2.07411 -0.00000 -0.00000 0.00000 -0.00000 2.07411 A75 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A76 3.14096 -0.00000 -0.00001 -0.00001 -0.00002 3.14094 A77 3.14202 0.00000 0.00001 0.00001 0.00001 3.14203 D1 0.01127 -0.00000 0.00001 0.00001 0.00002 0.01129 D2 3.12925 -0.00000 0.00001 0.00001 0.00002 3.12927 D3 -0.01018 0.00000 -0.00000 -0.00002 -0.00002 -0.01020 D4 3.13607 0.00000 0.00004 -0.00001 0.00004 3.13610 D5 -0.80353 -0.00000 -0.00003 -0.00007 -0.00011 -0.80363 D6 1.75320 0.00000 -0.00005 -0.00004 -0.00009 1.75311 D7 2.97469 -0.00000 -0.00003 -0.00005 -0.00008 2.97460 D8 -0.00867 0.00000 0.00000 0.00003 0.00003 -0.00864 D9 3.13352 -0.00000 -0.00000 0.00001 0.00000 3.13352 D10 0.00891 -0.00000 -0.00000 -0.00004 -0.00004 0.00888 D11 -3.12562 -0.00000 0.00001 -0.00001 0.00000 -3.12562 D12 0.00110 0.00000 -0.00000 -0.00001 -0.00002 0.00108 D13 3.12692 0.00000 0.00004 0.00003 0.00007 3.12699 D14 0.00480 -0.00000 0.00000 -0.00001 -0.00001 0.00479 D15 -3.13738 0.00000 0.00000 0.00001 0.00002 -3.13736 D16 -0.00665 0.00000 0.00000 0.00003 0.00004 -0.00661 D17 3.12820 -0.00000 -0.00001 0.00001 -0.00000 3.12820 D18 -3.13021 -0.00000 -0.00004 -0.00001 -0.00006 -3.13027 D19 0.00464 -0.00000 -0.00006 -0.00004 -0.00010 0.00454 D20 -0.88468 -0.00000 -0.00000 0.00003 0.00003 -0.88466 D21 -3.03698 0.00000 0.00001 0.00003 0.00004 -3.03694 D22 1.17417 0.00000 -0.00000 0.00004 0.00004 1.17421 D23 2.23725 0.00000 0.00005 0.00008 0.00013 2.23738 D24 0.08495 0.00000 0.00006 0.00008 0.00014 0.08509 D25 -1.98708 0.00000 0.00005 0.00009 0.00014 -1.98693 D26 -0.00905 0.00000 -0.00001 -0.00001 -0.00002 -0.00907 D27 -3.12849 0.00000 -0.00002 0.00000 -0.00001 -3.12850 D28 0.00091 -0.00000 0.00001 -0.00001 0.00000 0.00092 D29 -3.13934 -0.00000 -0.00001 0.00000 -0.00001 -3.13935 D30 1.14117 0.00000 0.00001 0.00004 0.00005 1.14122 D31 -1.37112 0.00000 0.00002 0.00001 0.00003 -1.37109 D32 -2.67880 -0.00000 0.00001 0.00000 0.00001 -2.67878 D33 -3.03103 0.00000 0.00001 0.00003 0.00004 -3.03099 D34 0.73985 -0.00000 0.00002 0.00000 0.00003 0.73988 D35 -0.56782 -0.00000 0.00001 0.00000 0.00001 -0.56781 D36 -0.93311 0.00000 0.00001 0.00003 0.00004 -0.93307 D37 2.83777 -0.00000 0.00003 0.00000 0.00003 2.83780 D38 1.53010 -0.00000 0.00001 -0.00000 0.00001 1.53011 D39 -0.04646 -0.00000 0.00001 -0.00003 -0.00001 -0.04647 D40 -2.56672 -0.00000 -0.00001 -0.00004 -0.00005 -2.56677 D41 2.45207 -0.00000 -0.00000 0.00000 0.00000 2.45207 D42 -0.06820 0.00000 -0.00003 -0.00001 -0.00003 -0.06823 D43 0.09743 -0.00000 -0.00001 -0.00000 -0.00002 0.09741 D44 2.66498 0.00000 -0.00000 -0.00000 -0.00000 2.66498 D45 -2.35369 0.00000 -0.00001 0.00002 0.00001 -2.35368 D46 0.21386 0.00000 0.00000 0.00002 0.00003 0.21388 D47 -2.87495 -0.00000 -0.00004 -0.00001 -0.00005 -2.87501 D48 0.28001 -0.00000 -0.00004 -0.00002 -0.00006 0.27995 D49 -0.28331 -0.00000 -0.00002 0.00000 -0.00002 -0.28333 D50 2.87165 -0.00000 -0.00002 -0.00001 -0.00003 2.87162 D51 2.28872 -0.00000 -0.00005 -0.00001 -0.00006 2.28866 D52 -0.83950 -0.00000 -0.00005 -0.00002 -0.00007 -0.83958 D53 0.07750 0.00000 0.00004 -0.00000 0.00004 0.07754 D54 3.06490 -0.00000 0.00004 0.00000 0.00005 3.06495 D55 -2.47243 -0.00000 0.00002 -0.00001 0.00000 -2.47243 D56 0.51497 -0.00000 0.00001 -0.00001 0.00001 0.51498 D57 1.24604 -0.00000 0.00004 -0.00000 0.00004 1.24608 D58 -2.04974 -0.00000 0.00004 0.00000 0.00005 -2.04970 D59 -0.19972 0.00000 0.00003 -0.00001 0.00002 -0.19970 D60 -2.55696 0.00000 0.00003 -0.00001 0.00002 -2.55694 D61 2.31912 -0.00000 0.00000 -0.00002 -0.00002 2.31910 D62 -0.03812 -0.00000 -0.00000 -0.00002 -0.00002 -0.03814 D63 3.13673 -0.00000 0.00000 -0.00001 -0.00000 3.13673 D64 -0.20040 -0.00000 0.00000 -0.00000 -0.00000 -0.20040 D65 -0.01838 -0.00000 0.00000 0.00000 0.00001 -0.01837 D66 2.92768 -0.00000 0.00000 0.00000 0.00001 2.92769 D67 -2.83347 -0.00000 0.00002 0.00001 0.00003 -2.83343 D68 0.50551 0.00000 0.00002 0.00002 0.00005 0.50556 D69 0.49952 0.00000 0.00002 0.00001 0.00003 0.49955 D70 -2.44469 0.00000 0.00002 0.00002 0.00004 -2.44465 D71 -0.27229 -0.00000 -0.00003 -0.00001 -0.00004 -0.27233 D72 2.65778 -0.00000 -0.00003 -0.00003 -0.00006 2.65773 D73 2.73577 0.00000 0.00001 0.00002 0.00003 2.73580 D74 -0.24571 0.00000 0.00001 0.00001 0.00002 -0.24569 D75 -0.11892 0.00000 -0.00001 0.00004 0.00003 -0.11889 D76 2.99771 0.00000 -0.00000 0.00003 0.00002 2.99773 D77 1.21485 0.00000 -0.00002 0.00004 0.00002 1.21487 D78 -1.95170 0.00000 -0.00002 0.00003 0.00001 -1.95169 D79 -2.71220 0.00000 -0.00002 0.00004 0.00002 -2.71218 D80 0.40444 0.00000 -0.00002 0.00003 0.00001 0.40445 D81 0.00759 -0.00000 -0.00001 0.00002 0.00001 0.00761 D82 -3.13547 -0.00000 0.00002 0.00001 0.00003 -3.13544 D83 -3.13915 -0.00000 -0.00006 0.00001 -0.00005 -3.13920 D84 0.00098 -0.00000 -0.00003 -0.00000 -0.00004 0.00094 D85 -3.10707 -0.00000 -0.00044 0.00001 -0.00043 -3.10750 D86 0.03464 -0.00000 -0.00044 0.00001 -0.00043 0.03422 D87 0.03605 -0.00000 -0.00046 0.00002 -0.00044 0.03561 D88 -3.10542 -0.00000 -0.00046 0.00002 -0.00044 -3.10586 D89 -3.14002 -0.00000 -0.00003 0.00000 -0.00002 -3.14004 D90 0.00389 -0.00000 -0.00006 0.00000 -0.00005 0.00384 D91 0.00146 -0.00000 -0.00002 -0.00000 -0.00003 0.00143 D92 -3.13782 -0.00000 -0.00006 0.00000 -0.00005 -3.13787 D93 3.14052 -0.00000 0.00002 -0.00000 0.00002 3.14054 D94 -0.00059 0.00000 0.00002 -0.00000 0.00002 -0.00057 D95 -0.00096 0.00000 0.00002 -0.00000 0.00002 -0.00094 D96 3.14112 0.00000 0.00002 0.00000 0.00002 3.14114 D97 -0.00100 0.00000 0.00001 0.00000 0.00001 -0.00098 D98 -3.14137 0.00000 -0.00000 0.00000 -0.00000 -3.14137 D99 3.13832 0.00000 0.00004 -0.00000 0.00004 3.13836 D100 -0.00206 0.00000 0.00003 -0.00000 0.00003 -0.00203 D101 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00002 D102 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D103 3.14040 0.00000 0.00002 -0.00000 0.00002 3.14042 D104 -0.00039 -0.00000 0.00001 -0.00000 0.00001 -0.00038 D105 0.00047 -0.00000 -0.00001 -0.00000 -0.00001 0.00046 D106 3.14152 -0.00000 -0.00001 -0.00000 -0.00001 3.14152 D107 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14126 D108 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D109 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D110 3.14111 -0.00000 -0.00001 -0.00000 -0.00001 3.14110 D111 -3.14104 0.00000 -0.00001 0.00000 -0.00001 -3.14105 D112 0.00006 -0.00000 -0.00001 -0.00000 -0.00001 0.00005 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001420 0.000006 NO RMS Displacement 0.000252 0.000004 NO Predicted change in Energy=-1.600321D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681119 5.296220 7.291032 2 9 0 -1.137487 7.905216 3.755982 3 9 0 3.818462 9.714402 3.895268 4 8 0 3.133317 5.687247 4.876670 5 1 0 3.391217 5.429026 3.965746 6 7 0 5.358799 7.366178 0.981285 7 7 0 4.541045 5.972905 2.545155 8 7 0 5.011728 7.104793 3.122740 9 7 0 2.004534 7.550150 8.468187 10 7 0 -0.402102 9.353822 15.460117 11 6 0 4.769295 6.181348 1.262410 12 6 0 5.488915 7.920780 2.171435 13 6 0 4.924407 7.275487 4.563170 14 6 0 3.515635 7.001736 5.052188 15 6 0 2.372620 8.051884 4.905926 16 6 0 1.032760 7.532538 4.538542 17 6 0 0.076686 8.366496 4.096268 18 6 0 0.271919 9.799125 4.214754 19 6 0 1.548744 10.216528 4.189295 20 6 0 2.586035 9.405694 4.365773 21 6 0 3.013339 7.630625 6.283452 22 6 0 2.262593 6.939623 7.351457 23 6 0 1.047397 5.496083 8.872939 24 6 0 1.313165 6.747737 9.348445 25 6 0 0.937722 7.291081 10.666804 26 6 0 0.270767 6.511073 11.617505 27 6 0 -0.076055 7.036630 12.849254 28 6 0 0.242557 8.363384 13.153852 29 6 0 0.909519 9.151833 12.212914 30 6 0 1.251568 8.616410 10.982980 31 6 0 -0.114276 8.911999 14.430119 32 1 0 4.500839 5.453013 0.510807 33 1 0 5.907605 8.892316 2.387940 34 1 0 0.829432 6.475583 4.642475 35 1 0 -0.577584 10.416366 4.500309 36 1 0 3.614057 8.436799 6.691018 37 1 0 0.524410 4.686025 9.358274 38 1 0 0.018435 5.479647 11.399827 39 1 0 -0.592491 6.424768 13.579707 40 1 0 1.156204 10.180424 12.449624 41 1 0 1.768078 9.220376 10.247794 42 1 0 5.254296 8.281047 4.805088 43 1 0 5.585772 6.551584 5.046474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.219960 0.000000 3 F 5.968230 5.277687 0.000000 4 O 2.844455 4.941163 4.201255 0.000000 5 H 3.741604 5.165722 4.307198 0.981312 0.000000 6 N 7.590979 7.084577 4.046986 4.790157 4.065827 7 N 5.582153 6.119286 4.042739 2.738478 1.906827 8 N 5.633698 6.233339 2.971656 2.934984 2.478893 9 N 2.563297 5.674790 5.374560 4.200422 5.166626 10 N 9.356168 11.816346 12.316205 11.745310 12.724537 11 C 6.831146 6.639254 4.507604 3.997929 3.126198 12 C 6.899123 6.813240 2.996514 4.225613 3.718700 13 C 4.677355 6.147737 2.759984 2.414289 2.473258 14 C 3.359562 4.914058 2.964578 1.380164 1.915529 15 C 3.709527 3.696585 2.424015 2.484154 2.966625 16 C 3.605231 2.336934 3.596452 2.816339 3.211725 17 C 4.712464 1.342680 3.982228 4.138888 4.430788 18 C 5.632538 2.404951 3.561912 5.053045 5.374923 19 C 5.817879 3.570121 2.343118 4.847446 5.134672 20 C 5.124821 4.060529 1.354825 3.793070 4.077037 21 C 2.870448 4.867531 3.270133 2.402113 3.218942 22 C 1.744287 5.041860 4.697378 2.907090 3.875401 23 C 1.715802 6.063076 7.088739 4.511958 5.438614 24 C 2.544649 6.214588 6.694382 4.943113 5.918678 25 C 3.990983 7.241762 7.747570 6.396762 7.375029 26 C 4.709918 8.107427 9.081872 7.369650 8.334113 27 C 6.083627 9.196123 10.124800 8.699597 9.670733 28 C 6.771235 9.509701 10.016672 9.166785 10.146221 29 C 6.299685 8.789993 8.829590 8.412437 9.382638 30 C 4.983839 7.644795 7.617755 7.029082 7.998693 31 C 8.201455 10.770226 11.273569 10.593123 11.572496 32 H 7.344852 6.952350 5.484492 4.581019 3.628834 33 H 7.405093 7.244255 2.704142 4.915579 4.562462 34 H 3.021774 2.588145 4.470186 2.446263 2.848857 35 H 6.253460 2.678318 4.492666 6.023038 6.396147 36 H 3.736242 5.610186 3.080627 3.329115 4.064906 37 H 2.446181 6.671639 8.122794 5.281441 6.152234 38 H 4.436255 8.102340 9.417630 7.231677 8.163564 39 H 6.781619 9.949589 11.138517 9.495706 10.454170 40 H 7.123346 9.274536 8.971165 9.024813 9.977337 41 H 4.914163 7.232951 6.693483 6.572354 7.514854 42 H 5.277945 6.488202 2.223488 3.351339 3.508502 43 H 4.675500 6.978532 3.801589 2.605849 2.691501 6 7 8 9 10 6 N 0.000000 7 N 2.248471 0.000000 8 N 2.185088 1.355108 0.000000 9 N 8.206012 6.633543 6.149419 0.000000 10 N 15.709083 14.235925 13.659376 7.611322 0.000000 11 C 1.352911 1.319462 2.091017 7.838414 15.439651 12 C 1.319459 2.198259 1.341090 7.206064 14.606394 13 C 3.609269 2.432298 1.453135 4.883672 12.305877 14 C 4.483561 2.897443 2.443703 3.775345 11.366880 15 C 4.978982 3.820663 3.322893 3.616203 10.990226 16 C 5.603246 4.325981 4.244955 4.048057 11.164976 17 C 6.213250 5.297710 5.185970 4.847339 11.416703 18 C 6.500070 5.971010 5.560369 5.113857 11.274341 19 C 5.738671 5.446595 4.776263 5.062235 11.470897 20 C 4.827277 4.349800 3.566968 4.539933 11.489827 21 C 5.803800 4.365408 3.776262 2.407743 9.942124 22 C 7.095599 5.406147 5.046491 1.298623 8.870137 23 C 9.184968 7.243879 7.167193 2.301983 7.770078 24 C 9.314451 7.569963 7.250259 1.377212 6.861949 25 C 10.647104 8.982355 8.575845 2.457463 5.387567 26 C 11.821525 10.041536 9.746294 3.742170 4.826970 27 C 13.057370 11.341234 10.977033 4.877120 3.506036 28 C 13.241667 11.693411 11.178204 5.071625 2.591410 29 C 12.212049 10.805514 10.180852 4.217514 3.507916 30 C 10.884224 9.434282 8.843481 2.833382 4.829405 31 C 14.601892 13.098193 12.545864 6.472142 1.157129 32 H 2.148871 2.100113 3.132344 8.599384 16.209164 33 H 2.146849 3.227253 2.130203 7.348794 14.522645 34 H 5.891743 4.292728 4.494118 4.143866 11.261541 35 H 7.545053 7.054597 6.641130 5.534129 11.012592 36 H 6.065591 4.911035 4.057133 2.556373 9.688528 37 H 10.036358 8.012990 8.054088 3.344583 7.738168 38 H 11.858520 9.955025 9.802256 4.101961 5.627792 39 H 13.965112 12.178618 11.883512 5.842831 3.485906 40 H 12.534137 11.280908 10.550608 4.846633 3.489220 41 H 10.109377 8.807160 8.109460 2.452054 5.647637 42 H 3.933113 3.308104 2.067053 4.951106 12.110959 43 H 4.152209 2.771809 2.082383 5.052773 12.334956 11 12 13 14 15 11 C 0.000000 12 C 2.090408 0.000000 13 C 3.480836 2.540762 0.000000 14 C 4.075183 3.610708 1.516152 0.000000 15 C 4.745330 4.148002 2.689217 1.559066 0.000000 16 C 5.149801 5.060756 3.900205 2.590415 1.483212 17 C 5.901373 5.761586 4.990862 3.821351 2.454759 18 C 6.483135 5.909347 5.304318 4.364444 2.818424 19 C 5.934752 4.986699 4.492728 3.866281 2.424461 20 C 4.979347 3.930242 3.169343 2.667272 1.473130 21 C 5.513134 4.808467 2.595703 1.470991 1.576565 22 C 6.628350 6.180975 3.869444 2.619276 2.688838 23 C 8.499544 8.397404 6.063958 4.791380 4.901584 24 C 8.811901 8.385845 6.018176 4.834585 4.749655 25 C 10.215433 9.658218 7.290284 6.184922 5.985438 26 C 11.294842 10.883225 8.485537 7.339844 7.199804 27 C 12.588243 12.073377 9.680953 8.584619 8.373960 28 C 12.909649 12.179231 9.843935 8.843308 8.524230 29 C 11.984789 11.104848 8.840734 7.917749 7.532770 30 C 10.620424 9.802160 7.516766 6.550379 6.205323 31 C 14.307140 13.514939 11.199248 10.235768 9.881027 32 H 1.080485 3.134303 4.463459 4.898296 5.531773 33 H 3.148319 1.079841 2.883130 4.048955 4.420712 34 H 5.199417 5.468585 4.173123 2.767740 2.221612 35 H 7.550396 6.960892 6.335691 5.358984 3.802500 36 H 5.990944 4.920162 2.755612 2.180563 2.208139 37 H 9.262723 9.314537 7.004163 5.731694 5.879481 38 H 11.217409 11.002204 8.604270 7.405382 7.370844 39 H 13.435915 13.014232 10.604613 9.483047 9.309881 40 H 12.417761 11.380666 9.210547 8.390056 7.932070 41 H 9.948875 8.986720 6.786748 5.913598 5.501490 42 H 4.146629 2.668514 1.085589 2.172703 2.892532 43 H 3.888811 3.185895 1.093171 2.118523 3.548944 16 17 18 19 20 16 C 0.000000 17 C 1.343566 0.000000 18 C 2.412703 1.450718 0.000000 19 C 2.755361 2.366058 1.343561 0.000000 20 C 2.439514 2.729359 2.352175 1.328370 0.000000 21 C 2.641406 3.734864 4.061685 3.635577 2.647820 22 C 3.126744 4.172578 4.688116 4.609441 3.885927 23 C 4.788983 5.656690 6.388757 6.668618 6.161738 24 C 4.881568 5.633350 6.062173 6.221321 5.788952 25 C 6.133753 6.713408 6.954317 7.133702 6.847738 26 C 7.192756 7.749147 8.100124 8.398924 8.144134 27 C 8.399007 8.854752 9.072323 9.367316 9.201556 28 C 8.691277 9.059104 9.053711 9.246813 9.154706 29 C 7.844315 8.196969 8.049601 8.119152 8.028248 30 C 6.538611 6.990681 6.940275 6.985903 6.796411 31 C 10.052954 10.350001 10.261082 10.456667 10.431993 32 H 5.707420 6.396643 7.105749 6.703522 5.843879 33 H 5.498928 6.098729 5.993373 4.898785 3.899771 34 H 1.081341 2.107254 3.397013 3.836333 3.427502 35 H 3.303200 2.189358 1.088202 2.158225 3.323859 36 H 3.480508 4.387558 4.376951 3.700211 2.720726 37 H 5.620576 6.437005 7.256951 7.638983 7.172910 38 H 7.233287 7.853615 8.387336 8.761943 8.454841 39 H 9.252635 9.703284 9.991788 10.350950 10.192425 40 H 8.343366 8.615931 8.290985 8.269729 8.245804 41 H 5.998754 6.436707 6.242676 6.143763 5.941512 42 H 4.295659 5.226603 5.241864 4.225684 2.928728 43 H 4.685103 5.877655 6.282939 5.519435 4.196156 21 22 23 24 25 21 C 0.000000 22 C 1.477070 0.000000 23 C 3.889298 2.423926 0.000000 24 C 3.614452 2.219504 1.365055 0.000000 25 C 4.861815 3.587524 2.540078 1.474534 0.000000 26 C 6.101411 4.727599 3.027541 2.508234 1.398955 27 C 7.280586 5.975321 4.409820 3.777440 2.419830 28 C 7.444231 6.306777 5.214921 4.270555 2.796158 29 C 6.472917 5.509850 4.953681 3.761355 2.419432 30 C 5.114799 4.125742 3.772320 2.483433 1.398200 31 C 8.819981 7.723162 6.625724 5.704825 4.230439 32 H 6.346501 7.349438 9.047285 9.483745 10.918725 33 H 5.014345 6.460311 8.786992 8.611431 9.787915 34 H 2.965868 3.099655 4.347844 4.738588 6.080238 35 H 4.882077 5.318213 6.780092 6.366962 7.077374 36 H 1.084846 2.122304 4.471727 3.899867 4.927709 37 H 4.931527 3.482427 1.079472 2.207461 2.944383 38 H 6.306619 4.853563 2.728405 2.737251 2.159561 39 H 8.227481 6.870785 5.070045 4.651818 3.402507 40 H 6.926190 6.141514 5.894707 4.628746 3.402130 41 H 4.449043 3.719562 4.034844 2.670153 2.141784 42 H 2.762336 4.151349 6.480851 6.206903 7.346601 43 H 3.051534 4.062886 6.029325 6.066350 7.330711 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398060 0.000000 29 C 2.781390 2.418753 1.397088 0.000000 30 C 2.407704 2.782313 2.407241 1.384345 0.000000 31 C 3.717997 2.453080 1.434282 2.453910 3.719633 32 H 11.931963 13.254926 13.654663 12.787421 11.411890 33 H 11.073804 12.193722 12.176921 11.026256 9.779035 34 H 6.997457 8.275620 8.737949 8.029960 6.705471 35 H 8.162444 9.021033 8.931471 7.955802 6.972135 36 H 6.257499 7.314457 7.289763 6.190084 4.902505 37 H 2.915349 4.251216 5.292336 5.314199 4.314667 38 H 1.083926 2.129311 3.382718 3.865241 3.396124 39 H 2.145437 1.083810 2.153344 3.400153 3.866114 40 H 3.865302 3.400236 2.152283 1.083922 2.146225 41 H 3.385022 3.864863 3.392171 2.145581 1.082616 42 H 8.624233 9.729841 9.737873 8.631989 7.368897 43 H 8.451590 9.652716 9.877355 8.943517 7.634850 31 32 33 34 35 31 C 0.000000 32 H 15.066887 0.000000 33 H 13.463934 4.163102 0.000000 34 H 10.130383 5.620993 6.058991 0.000000 35 H 10.053800 8.145021 6.988742 4.186845 0.000000 36 H 8.603486 6.919853 4.897380 3.974548 5.127158 37 H 6.632524 9.730258 9.759981 5.053149 7.592827 38 H 4.580537 11.775542 11.293482 6.878328 8.504692 39 H 2.671742 14.059960 13.175572 9.049782 9.918092 40 H 2.673085 13.269150 11.201452 8.647786 8.139614 41 H 4.596759 10.792122 8.889354 6.311461 6.321875 42 H 11.039061 5.196761 2.577415 4.781796 6.217982 43 H 11.230089 4.791264 3.556741 4.774072 7.295327 36 37 38 39 40 36 H 0.000000 37 H 5.543328 0.000000 38 H 6.621641 2.248062 0.000000 39 H 8.318495 4.700127 2.453236 0.000000 40 H 6.499448 6.335932 4.949132 4.294179 0.000000 41 H 4.083171 4.785216 4.287363 4.948672 2.478738 42 H 2.504271 7.485152 8.874269 10.706289 8.879241 43 H 3.185313 6.905745 8.515244 10.535800 9.359284 41 42 43 41 H 0.000000 42 H 6.531393 0.000000 43 H 6.982189 1.777411 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185678 0.0636832 0.0615256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3536426860 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000379 -0.000280 0.000188 Rot= 1.000000 0.000006 -0.000002 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 601. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1769 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3415 2669. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 6 cycles NFock= 6 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 -0.000003342 0.000001961 -0.000001308 2 9 -0.000005702 -0.000002135 -0.000001833 3 9 -0.000005330 -0.000003486 0.000003206 4 8 -0.000000187 -0.000001580 -0.000002308 5 1 -0.000001890 0.000000154 0.000001600 6 7 0.000004126 -0.000002348 -0.000006251 7 7 -0.000001116 0.000002036 0.000004318 8 7 -0.000000531 -0.000006928 -0.000009499 9 7 -0.000002140 0.000000205 0.000000337 10 7 0.000002251 -0.000003388 -0.000008084 11 6 -0.000001242 0.000002494 0.000002684 12 6 -0.000002953 0.000000772 0.000010219 13 6 -0.000001537 -0.000000758 0.000002856 14 6 0.000006877 0.000001542 -0.000002402 15 6 -0.000004014 -0.000001547 0.000005016 16 6 -0.000002087 0.000000411 -0.000001303 17 6 0.000009724 0.000006223 0.000002308 18 6 -0.000002170 -0.000000803 -0.000000996 19 6 -0.000001164 -0.000000832 0.000000514 20 6 0.000013421 0.000003883 -0.000003851 21 6 -0.000000696 -0.000000221 0.000000355 22 6 0.000001305 -0.000002344 -0.000000644 23 6 0.000001794 0.000000620 0.000002707 24 6 -0.000001583 0.000000759 -0.000001961 25 6 -0.000000309 0.000002148 0.000000584 26 6 -0.000000501 0.000000113 -0.000000805 27 6 -0.000000578 0.000000963 0.000000150 28 6 -0.000000182 -0.000000853 -0.000000848 29 6 -0.000000203 0.000000858 0.000001709 30 6 -0.000000240 -0.000002940 -0.000001284 31 6 -0.000002564 0.000003722 0.000008136 32 1 0.000000175 0.000000217 -0.000000390 33 1 0.000001014 -0.000000478 -0.000000805 34 1 0.000000029 0.000000380 -0.000000349 35 1 0.000002239 0.000002189 0.000000550 36 1 0.000001128 -0.000000185 -0.000000736 37 1 -0.000000818 -0.000000993 -0.000001195 38 1 -0.000001209 -0.000000040 -0.000000417 39 1 -0.000000952 0.000000223 -0.000000387 40 1 0.000000464 -0.000000368 0.000000051 41 1 0.000000417 0.000000309 0.000000136 42 1 -0.000000535 0.000000314 -0.000000411 43 1 0.000000807 -0.000000270 0.000000631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013421 RMS 0.000003041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009052 RMS 0.000001391 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= -1.98D-09 DEPred=-1.60D-09 R= 1.24D+00 Trust test= 1.24D+00 RLast= 9.73D-04 DXMaxT set to 2.33D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00040 0.00274 0.00417 0.01052 0.01099 Eigenvalues --- 0.01346 0.01458 0.01558 0.01771 0.01803 Eigenvalues --- 0.01868 0.01889 0.01966 0.02079 0.02095 Eigenvalues --- 0.02119 0.02170 0.02175 0.02204 0.02209 Eigenvalues --- 0.02225 0.02235 0.02239 0.02338 0.02398 Eigenvalues --- 0.02427 0.02527 0.02534 0.02554 0.02642 Eigenvalues --- 0.03009 0.03477 0.04632 0.05549 0.05588 Eigenvalues --- 0.05653 0.05773 0.06157 0.06618 0.07272 Eigenvalues --- 0.08418 0.09061 0.09267 0.11155 0.12852 Eigenvalues --- 0.13101 0.15626 0.15882 0.15976 0.15993 Eigenvalues --- 0.16000 0.16001 0.16006 0.16034 0.16176 Eigenvalues --- 0.16946 0.17388 0.17977 0.20305 0.21197 Eigenvalues --- 0.22035 0.22686 0.22920 0.23271 0.23634 Eigenvalues --- 0.23932 0.24160 0.24372 0.24576 0.24994 Eigenvalues --- 0.25100 0.25694 0.25833 0.26111 0.28121 Eigenvalues --- 0.29327 0.30349 0.30666 0.31724 0.32842 Eigenvalues --- 0.33316 0.34012 0.34377 0.34988 0.35088 Eigenvalues --- 0.35215 0.35350 0.35368 0.35444 0.35474 Eigenvalues --- 0.35507 0.35611 0.35650 0.35823 0.35928 Eigenvalues --- 0.35974 0.36131 0.37317 0.40290 0.41183 Eigenvalues --- 0.42244 0.42741 0.45056 0.46016 0.46127 Eigenvalues --- 0.46906 0.47399 0.48251 0.49151 0.49763 Eigenvalues --- 0.50755 0.51526 0.51882 0.52633 0.53798 Eigenvalues --- 0.54919 0.56387 0.57921 0.58732 0.62757 Eigenvalues --- 0.64858 0.67797 1.35786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.23564280D-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: 2.40732 -1.40732 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00037123 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00001 -0.00001 0.00000 3.29623 R2 3.24240 0.00000 -0.00001 0.00000 -0.00000 3.24239 R3 2.53730 0.00001 0.00000 0.00001 0.00001 2.53731 R4 2.56025 -0.00001 -0.00001 -0.00001 -0.00001 2.56023 R5 1.85441 -0.00000 -0.00002 0.00000 -0.00002 1.85439 R6 2.60813 0.00000 0.00002 -0.00001 0.00001 2.60814 R7 2.55663 0.00000 0.00001 -0.00000 0.00001 2.55664 R8 2.49342 0.00000 0.00001 0.00000 0.00001 2.49343 R9 2.56078 -0.00001 -0.00000 -0.00001 -0.00001 2.56078 R10 2.49342 0.00000 -0.00001 0.00000 -0.00000 2.49342 R11 2.53429 -0.00000 -0.00001 -0.00000 -0.00001 2.53428 R12 2.74603 0.00000 0.00000 -0.00000 0.00000 2.74603 R13 2.45404 0.00000 -0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R15 2.18666 -0.00001 -0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 -0.00000 0.00000 -0.00000 0.00000 2.04182 R17 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04061 R18 2.86511 -0.00000 -0.00000 -0.00001 -0.00001 2.86510 R19 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R20 2.06579 0.00000 0.00000 -0.00000 0.00000 2.06579 R21 2.94621 -0.00000 -0.00003 0.00001 -0.00002 2.94619 R22 2.77977 0.00000 -0.00000 0.00000 0.00000 2.77977 R23 2.80286 0.00000 0.00001 -0.00001 0.00000 2.80286 R24 2.78381 0.00000 0.00002 -0.00001 0.00001 2.78382 R25 2.97928 -0.00000 0.00001 -0.00000 0.00000 2.97928 R26 2.53897 -0.00000 -0.00001 0.00000 -0.00000 2.53897 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.74146 -0.00000 0.00001 -0.00001 0.00000 2.74146 R29 2.53896 0.00000 -0.00001 0.00001 -0.00000 2.53896 R30 2.05640 -0.00000 -0.00000 0.00000 -0.00000 2.05640 R31 2.51026 0.00000 -0.00000 0.00001 0.00000 2.51026 R32 2.79126 -0.00000 -0.00000 0.00000 -0.00000 2.79126 R33 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R34 2.57958 -0.00000 -0.00000 0.00000 -0.00000 2.57958 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78646 0.00000 -0.00000 0.00000 0.00000 2.78647 R37 2.64364 -0.00000 -0.00000 0.00000 -0.00000 2.64364 R38 2.64222 -0.00000 -0.00001 0.00000 -0.00001 2.64221 R39 2.61418 0.00000 0.00001 -0.00000 0.00000 2.61419 R40 2.04832 0.00000 -0.00000 0.00000 0.00000 2.04832 R41 2.64195 -0.00000 -0.00000 0.00000 -0.00000 2.64195 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.64011 -0.00000 0.00000 -0.00000 0.00000 2.64011 R44 2.71040 0.00000 -0.00000 0.00000 -0.00000 2.71040 R45 2.61603 0.00000 0.00001 -0.00000 0.00001 2.61604 R46 2.04831 -0.00000 -0.00000 0.00000 -0.00000 2.04831 R47 2.04585 0.00000 0.00000 -0.00000 0.00000 2.04585 A1 1.55223 0.00000 -0.00000 0.00000 0.00000 1.55224 A2 1.87116 0.00000 -0.00002 0.00001 -0.00001 1.87115 A3 1.79635 -0.00000 -0.00001 -0.00000 -0.00001 1.79634 A4 1.79500 -0.00000 0.00001 -0.00001 -0.00000 1.79500 A5 1.90654 0.00000 -0.00000 0.00001 0.00001 1.90655 A6 2.09410 0.00000 0.00002 -0.00001 0.00001 2.09411 A7 2.28241 -0.00000 -0.00001 -0.00000 -0.00002 2.28240 A8 1.95571 0.00000 0.00000 0.00000 0.00000 1.95571 A9 1.99955 0.00000 -0.00000 0.00001 0.00000 1.99955 A10 2.15802 -0.00000 -0.00001 -0.00000 -0.00001 2.15801 A11 2.12562 -0.00000 0.00001 -0.00000 0.00001 2.12562 A12 1.92730 -0.00000 0.00000 -0.00001 -0.00000 1.92730 A13 2.21087 -0.00000 0.00001 -0.00000 0.00000 2.21087 A14 2.14500 0.00000 -0.00001 0.00001 0.00000 2.14500 A15 1.93301 -0.00000 0.00001 -0.00002 -0.00001 1.93300 A16 1.88751 -0.00000 -0.00000 -0.00000 -0.00000 1.88750 A17 1.90086 0.00000 -0.00001 0.00001 0.00001 1.90087 A18 1.95814 0.00000 -0.00001 0.00000 -0.00001 1.95813 A19 1.87547 0.00000 0.00001 0.00000 0.00002 1.87549 A20 1.90818 -0.00000 -0.00000 0.00000 0.00000 1.90818 A21 1.96962 0.00000 -0.00001 0.00001 0.00000 1.96962 A22 2.01142 -0.00000 0.00000 -0.00001 -0.00001 2.01141 A23 2.00318 -0.00000 -0.00002 0.00003 0.00000 2.00319 A24 2.12862 -0.00000 0.00002 -0.00003 -0.00001 2.12861 A25 2.10606 0.00000 0.00001 0.00000 0.00001 2.10607 A26 2.03719 0.00000 0.00002 -0.00000 0.00002 2.03721 A27 2.14982 -0.00000 0.00002 -0.00004 -0.00003 2.14979 A28 1.94103 0.00000 -0.00001 0.00001 -0.00000 1.94103 A29 2.08287 0.00000 0.00000 0.00001 0.00001 2.08288 A30 2.10257 -0.00000 -0.00002 0.00002 -0.00000 2.10257 A31 2.10252 -0.00000 0.00001 -0.00001 -0.00000 2.10251 A32 2.08094 0.00000 -0.00001 0.00001 -0.00000 2.08094 A33 2.09965 0.00000 -0.00000 0.00000 0.00000 2.09965 A34 2.11025 -0.00000 -0.00000 -0.00001 -0.00001 2.11025 A35 2.07335 0.00000 0.00001 -0.00000 0.00001 2.07336 A36 2.08325 0.00000 -0.00001 0.00001 -0.00000 2.08324 A37 2.01877 -0.00000 -0.00001 0.00001 -0.00000 2.01877 A38 2.06748 0.00000 0.00001 0.00000 0.00001 2.06749 A39 2.17807 -0.00000 -0.00000 -0.00001 -0.00001 2.17806 A40 2.15309 0.00000 0.00002 -0.00001 0.00000 2.15309 A41 2.05841 -0.00000 0.00001 -0.00002 -0.00000 2.05841 A42 2.12364 0.00000 0.00000 0.00001 0.00001 2.12365 A43 2.09041 -0.00000 -0.00001 0.00001 -0.00001 2.09040 A44 2.18802 0.00000 0.00000 0.00001 0.00001 2.18802 A45 2.02983 -0.00000 0.00000 -0.00001 -0.00000 2.02983 A46 2.15342 -0.00000 -0.00000 -0.00000 -0.00000 2.15341 A47 1.93343 -0.00000 -0.00000 -0.00000 -0.00001 1.93342 A48 1.93633 0.00000 0.00001 0.00000 0.00001 1.93634 A49 1.98940 -0.00000 -0.00000 -0.00000 -0.00000 1.98940 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19587 A51 2.09768 -0.00000 0.00000 -0.00000 0.00000 2.09768 A52 1.93484 -0.00000 0.00001 -0.00000 0.00000 1.93484 A53 2.10139 -0.00000 -0.00001 -0.00000 -0.00001 2.10138 A54 2.24694 0.00000 0.00000 0.00001 0.00001 2.24695 A55 1.99251 -0.00000 -0.00001 0.00000 -0.00000 1.99251 A56 2.07669 0.00000 -0.00000 0.00000 -0.00000 2.07669 A57 2.21398 -0.00000 0.00001 -0.00000 0.00001 2.21399 A58 2.12179 -0.00000 0.00000 -0.00000 0.00000 2.12180 A59 2.08784 0.00000 -0.00000 0.00000 -0.00000 2.08784 A60 2.07356 0.00000 -0.00000 0.00000 -0.00000 2.07355 A61 2.10924 -0.00000 0.00000 -0.00000 0.00000 2.10924 A62 2.10026 0.00000 0.00000 -0.00000 0.00000 2.10026 A63 2.07369 -0.00000 -0.00001 0.00000 -0.00000 2.07368 A64 2.09139 0.00000 -0.00000 0.00000 -0.00000 2.09139 A65 2.10028 -0.00000 -0.00000 -0.00000 -0.00000 2.10028 A66 2.09152 0.00000 0.00000 -0.00000 0.00000 2.09152 A67 2.09166 0.00000 0.00000 -0.00000 0.00000 2.09166 A68 2.09458 0.00000 0.00000 0.00000 0.00000 2.09459 A69 2.09694 -0.00000 -0.00000 -0.00000 -0.00000 2.09694 A70 2.09216 -0.00000 -0.00001 0.00000 -0.00000 2.09215 A71 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A72 2.09997 0.00000 0.00000 -0.00000 0.00000 2.09997 A73 2.10838 0.00000 0.00001 -0.00000 0.00000 2.10838 A74 2.07411 0.00000 -0.00000 0.00000 -0.00000 2.07411 A75 2.10070 -0.00000 -0.00000 -0.00000 -0.00000 2.10070 A76 3.14094 0.00000 -0.00003 0.00001 -0.00002 3.14092 A77 3.14203 0.00000 0.00002 -0.00000 0.00002 3.14205 D1 0.01129 -0.00000 0.00003 -0.00006 -0.00003 0.01126 D2 3.12927 -0.00000 0.00002 -0.00003 -0.00001 3.12926 D3 -0.01020 0.00000 -0.00003 0.00006 0.00004 -0.01017 D4 3.13610 0.00000 0.00005 0.00003 0.00008 3.13618 D5 -0.80363 -0.00000 -0.00015 0.00007 -0.00008 -0.80371 D6 1.75311 -0.00000 -0.00012 0.00002 -0.00010 1.75301 D7 2.97460 -0.00000 -0.00012 0.00002 -0.00010 2.97451 D8 -0.00864 -0.00000 0.00004 -0.00007 -0.00002 -0.00867 D9 3.13352 -0.00000 0.00001 -0.00002 -0.00001 3.13351 D10 0.00888 0.00000 -0.00005 0.00009 0.00003 0.00891 D11 -3.12562 0.00000 0.00000 0.00001 0.00001 -3.12560 D12 0.00108 0.00000 -0.00002 0.00004 0.00001 0.00110 D13 3.12699 0.00000 0.00009 -0.00004 0.00005 3.12704 D14 0.00479 0.00000 -0.00001 0.00002 0.00001 0.00480 D15 -3.13736 -0.00000 0.00002 -0.00003 -0.00001 -3.13737 D16 -0.00661 -0.00000 0.00005 -0.00008 -0.00003 -0.00664 D17 3.12820 -0.00000 -0.00000 -0.00001 -0.00001 3.12818 D18 -3.13027 -0.00000 -0.00008 0.00001 -0.00008 -3.13034 D19 0.00454 0.00000 -0.00014 0.00008 -0.00006 0.00449 D20 -0.88466 0.00000 0.00004 0.00002 0.00006 -0.88460 D21 -3.03694 0.00000 0.00005 0.00003 0.00008 -3.03686 D22 1.17421 0.00000 0.00006 0.00002 0.00008 1.17429 D23 2.23738 -0.00000 0.00018 -0.00007 0.00011 2.23749 D24 0.08509 0.00000 0.00020 -0.00006 0.00013 0.08523 D25 -1.98693 0.00000 0.00020 -0.00007 0.00013 -1.98680 D26 -0.00907 0.00000 -0.00003 0.00004 0.00001 -0.00906 D27 -3.12850 0.00000 -0.00002 0.00001 -0.00001 -3.12851 D28 0.00092 0.00000 0.00001 0.00001 0.00002 0.00093 D29 -3.13935 -0.00000 -0.00001 -0.00001 -0.00002 -3.13937 D30 1.14122 0.00000 0.00007 -0.00006 0.00001 1.14123 D31 -1.37109 0.00000 0.00004 -0.00001 0.00003 -1.37106 D32 -2.67878 0.00000 0.00002 0.00000 0.00002 -2.67876 D33 -3.03099 -0.00000 0.00006 -0.00008 -0.00002 -3.03101 D34 0.73988 -0.00000 0.00004 -0.00003 0.00001 0.73989 D35 -0.56781 -0.00000 0.00001 -0.00001 0.00000 -0.56781 D36 -0.93307 -0.00000 0.00006 -0.00007 -0.00001 -0.93308 D37 2.83780 -0.00000 0.00004 -0.00002 0.00002 2.83782 D38 1.53011 0.00000 0.00001 -0.00000 0.00001 1.53012 D39 -0.04647 -0.00000 -0.00002 0.00002 0.00000 -0.04647 D40 -2.56677 0.00000 -0.00007 0.00008 0.00002 -2.56675 D41 2.45207 0.00000 0.00000 -0.00002 -0.00002 2.45204 D42 -0.06823 0.00000 -0.00005 0.00004 -0.00001 -0.06824 D43 0.09741 -0.00000 -0.00003 0.00002 -0.00001 0.09740 D44 2.66498 0.00000 -0.00001 0.00002 0.00002 2.66499 D45 -2.35368 -0.00000 0.00002 -0.00004 -0.00002 -2.35371 D46 0.21388 -0.00000 0.00004 -0.00004 -0.00000 0.21388 D47 -2.87501 0.00000 -0.00007 0.00007 -0.00000 -2.87501 D48 0.27995 0.00000 -0.00009 0.00008 -0.00001 0.27993 D49 -0.28333 -0.00000 -0.00003 0.00000 -0.00003 -0.28336 D50 2.87162 -0.00000 -0.00004 0.00000 -0.00004 2.87158 D51 2.28866 -0.00000 -0.00009 0.00007 -0.00002 2.28864 D52 -0.83958 -0.00000 -0.00010 0.00007 -0.00003 -0.83960 D53 0.07754 0.00000 0.00006 -0.00005 0.00001 0.07755 D54 3.06495 -0.00000 0.00006 -0.00006 -0.00000 3.06495 D55 -2.47243 0.00000 0.00001 0.00001 0.00002 -2.47241 D56 0.51498 0.00000 0.00001 -0.00000 0.00001 0.51499 D57 1.24608 -0.00000 0.00006 -0.00005 0.00001 1.24609 D58 -2.04970 -0.00000 0.00006 -0.00007 -0.00001 -2.04970 D59 -0.19970 0.00000 0.00003 -0.00002 0.00001 -0.19969 D60 -2.55694 -0.00000 0.00003 -0.00001 0.00002 -2.55692 D61 2.31910 0.00000 -0.00003 0.00006 0.00003 2.31913 D62 -0.03814 0.00000 -0.00003 0.00006 0.00003 -0.03811 D63 3.13673 0.00000 -0.00001 0.00000 -0.00000 3.13672 D64 -0.20040 0.00000 -0.00000 0.00001 0.00001 -0.20039 D65 -0.01837 0.00000 0.00001 0.00000 0.00001 -0.01836 D66 2.92769 0.00000 0.00001 0.00001 0.00002 2.92771 D67 -2.83343 -0.00000 0.00004 -0.00001 0.00003 -2.83340 D68 0.50556 0.00000 0.00007 -0.00003 0.00004 0.50560 D69 0.49955 -0.00000 0.00004 -0.00002 0.00003 0.49957 D70 -2.44465 0.00000 0.00006 -0.00003 0.00003 -2.44462 D71 -0.27233 0.00000 -0.00006 0.00001 -0.00004 -0.27238 D72 2.65773 -0.00000 -0.00008 0.00003 -0.00005 2.65768 D73 2.73580 -0.00000 0.00004 -0.00002 0.00001 2.73581 D74 -0.24569 0.00000 0.00003 -0.00000 0.00003 -0.24566 D75 -0.11889 -0.00000 0.00004 -0.00000 0.00004 -0.11885 D76 2.99773 0.00000 0.00003 0.00003 0.00006 2.99780 D77 1.21487 0.00000 0.00002 0.00001 0.00003 1.21490 D78 -1.95169 0.00000 0.00001 0.00004 0.00005 -1.95164 D79 -2.71218 -0.00000 0.00002 -0.00000 0.00002 -2.71216 D80 0.40445 0.00000 0.00001 0.00003 0.00004 0.40449 D81 0.00761 -0.00000 0.00002 -0.00006 -0.00004 0.00757 D82 -3.13544 -0.00000 0.00004 -0.00003 0.00001 -3.13543 D83 -3.13920 -0.00000 -0.00007 -0.00002 -0.00009 -3.13928 D84 0.00094 0.00000 -0.00005 0.00001 -0.00005 0.00090 D85 -3.10750 0.00000 -0.00061 -0.00005 -0.00066 -3.10816 D86 0.03422 0.00000 -0.00060 -0.00006 -0.00066 0.03356 D87 0.03561 -0.00000 -0.00062 -0.00008 -0.00070 0.03491 D88 -3.10586 -0.00000 -0.00062 -0.00008 -0.00070 -3.10656 D89 -3.14004 -0.00000 -0.00003 -0.00000 -0.00004 -3.14008 D90 0.00384 -0.00000 -0.00007 -0.00001 -0.00008 0.00376 D91 0.00143 0.00000 -0.00004 -0.00000 -0.00004 0.00139 D92 -3.13787 -0.00000 -0.00008 -0.00001 -0.00008 -3.13796 D93 3.14054 0.00000 0.00002 0.00001 0.00003 3.14057 D94 -0.00057 0.00000 0.00003 0.00000 0.00003 -0.00053 D95 -0.00094 0.00000 0.00003 0.00000 0.00003 -0.00091 D96 3.14114 -0.00000 0.00003 0.00000 0.00003 3.14118 D97 -0.00098 -0.00000 0.00002 -0.00000 0.00002 -0.00097 D98 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D99 3.13836 -0.00000 0.00006 0.00001 0.00006 3.13842 D100 -0.00203 0.00000 0.00004 0.00000 0.00004 -0.00199 D101 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 D102 -3.14078 0.00000 -0.00001 0.00000 -0.00001 -3.14078 D103 3.14042 -0.00000 0.00003 0.00000 0.00003 3.14045 D104 -0.00038 0.00000 0.00001 0.00000 0.00002 -0.00037 D105 0.00046 0.00000 -0.00001 0.00000 -0.00001 0.00045 D106 3.14152 0.00000 -0.00001 0.00000 -0.00001 3.14151 D107 3.14126 0.00000 -0.00000 0.00000 -0.00000 3.14126 D108 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 D109 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 D110 3.14110 -0.00000 -0.00001 0.00000 -0.00001 3.14109 D111 -3.14105 -0.00000 -0.00001 -0.00000 -0.00001 -3.14106 D112 0.00005 -0.00000 -0.00001 -0.00000 -0.00001 0.00004 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.002140 0.000006 NO RMS Displacement 0.000371 0.000004 NO Predicted change in Energy=-1.471561D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681370 5.296148 7.291144 2 9 0 -1.137527 7.904863 3.756043 3 9 0 3.818307 9.714368 3.895177 4 8 0 3.133471 5.687244 4.876714 5 1 0 3.391297 5.429062 3.965768 6 7 0 5.358784 7.366285 0.981249 7 7 0 4.541003 5.973036 2.545132 8 7 0 5.011681 7.104930 3.122701 9 7 0 2.004533 7.550171 8.468186 10 7 0 -0.402121 9.353868 15.460101 11 6 0 4.769265 6.181459 1.262389 12 6 0 5.488864 7.920911 2.171398 13 6 0 4.924414 7.275633 4.563134 14 6 0 3.515688 7.001772 5.052202 15 6 0 2.372589 8.051810 4.905930 16 6 0 1.032759 7.532363 4.538577 17 6 0 0.076622 8.366244 4.096303 18 6 0 0.271766 9.798890 4.214754 19 6 0 1.548564 10.216370 4.189228 20 6 0 2.585914 9.405615 4.365719 21 6 0 3.013360 7.630645 6.283462 22 6 0 2.262679 6.939614 7.351493 23 6 0 1.047634 5.496016 8.873042 24 6 0 1.313236 6.747732 9.348478 25 6 0 0.937736 7.291102 10.666810 26 6 0 0.270162 6.511310 11.617253 27 6 0 -0.076666 7.036879 12.848999 28 6 0 0.242547 8.363431 13.153842 29 6 0 0.910103 9.151673 12.213152 30 6 0 1.252158 8.616234 10.983223 31 6 0 -0.114294 8.912059 14.430100 32 1 0 4.500825 5.453115 0.510789 33 1 0 5.907541 8.892455 2.387897 34 1 0 0.829513 6.475392 4.642524 35 1 0 -0.577755 10.416089 4.500342 36 1 0 3.614015 8.436887 6.690990 37 1 0 0.524798 4.685894 9.358432 38 1 0 0.017303 5.480057 11.399364 39 1 0 -0.593588 6.425186 13.579249 40 1 0 1.157247 10.180110 12.450049 41 1 0 1.769120 9.220043 10.248224 42 1 0 5.254212 8.281232 4.805018 43 1 0 5.585872 6.551802 5.046421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220011 0.000000 3 F 5.968229 5.277684 0.000000 4 O 2.844473 4.941170 4.201208 0.000000 5 H 3.741609 5.165639 4.307107 0.981302 0.000000 6 N 7.591022 7.084604 4.046917 4.790182 4.065857 7 N 5.582141 6.119147 4.042582 2.738447 1.906813 8 N 5.633700 6.233279 2.971536 2.934973 2.478899 9 N 2.563295 5.674736 5.374564 4.200437 5.166622 10 N 9.356169 11.816320 12.316227 11.745324 12.724536 11 C 6.831161 6.639174 4.507476 3.997926 3.126205 12 C 6.899144 6.813253 2.996441 4.225622 3.718718 13 C 4.677363 6.147719 2.759904 2.414288 2.473281 14 C 3.359574 4.914062 2.964535 1.380170 1.915523 15 C 3.709542 3.696586 2.424010 2.484143 2.966560 16 C 3.605271 2.336933 3.596441 2.816343 3.211649 17 C 4.712506 1.342686 3.982223 4.138890 4.430706 18 C 5.632570 2.404965 3.561914 5.053037 5.374837 19 C 5.817913 3.570126 2.343119 4.847428 5.134581 20 C 5.124844 4.060538 1.354818 3.793048 4.076957 21 C 2.870452 4.867535 3.270130 2.402119 3.218930 22 C 1.744289 5.041861 4.697378 2.907102 3.875394 23 C 1.715800 6.063098 7.088742 4.511976 5.438619 24 C 2.544650 6.214541 6.694387 4.943133 5.918682 25 C 3.990984 7.241693 7.747576 6.396783 7.375034 26 C 4.709921 8.106923 9.081816 7.369702 8.334145 27 C 6.083633 9.195687 10.124756 8.699645 9.670762 28 C 6.771239 9.509654 10.016685 9.166803 10.146224 29 C 6.299689 8.790336 8.829665 8.412429 9.382617 30 C 4.983839 7.645180 7.617836 7.029067 7.998667 31 C 8.201458 10.770188 11.273582 10.593139 11.572497 32 H 7.344874 6.952248 5.484358 4.581023 3.628844 33 H 7.405118 7.244317 2.704132 4.915593 4.562483 34 H 3.021832 2.588142 4.470166 2.446272 2.848779 35 H 6.253481 2.678354 4.492661 6.023025 6.396061 36 H 3.736247 5.610179 3.080628 3.329123 4.064905 37 H 2.446171 6.671720 8.122803 5.281447 6.152231 38 H 4.436262 8.101461 9.417529 7.231764 8.163626 39 H 6.781624 9.948904 11.138438 9.495770 10.454214 40 H 7.123348 9.275153 8.971287 9.024783 9.977297 41 H 4.914161 7.233720 6.693634 6.572309 7.514803 42 H 5.277949 6.488168 2.223402 3.351336 3.508514 43 H 4.675530 6.978534 3.801510 2.605865 2.691563 6 7 8 9 10 6 N 0.000000 7 N 2.248475 0.000000 8 N 2.185087 1.355104 0.000000 9 N 8.206037 6.633520 6.149422 0.000000 10 N 15.709095 14.235902 13.659371 7.611320 0.000000 11 C 1.352916 1.319460 2.091010 7.838407 15.439639 12 C 1.319464 2.198258 1.341084 7.206077 14.606393 13 C 3.609265 2.432302 1.453135 4.883698 12.305890 14 C 4.483585 2.897406 2.443688 3.775351 11.366880 15 C 4.978999 3.820561 3.322844 3.616182 10.990218 16 C 5.603272 4.325863 4.244905 4.048023 11.164966 17 C 6.213270 5.297572 5.185906 4.847285 11.416677 18 C 6.500068 5.970860 5.560287 5.113795 11.274307 19 C 5.738632 5.446432 4.776161 5.062214 11.470906 20 C 4.827247 4.349655 3.566874 4.539924 11.489837 21 C 5.803823 4.365371 3.776251 2.407743 9.942118 22 C 7.095627 5.406119 5.046486 1.298623 8.870136 23 C 9.185005 7.243867 7.167195 2.301980 7.770081 24 C 9.314483 7.569950 7.250268 1.377213 6.861948 25 C 10.647132 8.982342 8.575854 2.457462 5.387565 26 C 11.821576 10.041573 9.746374 3.742179 4.826964 27 C 13.057416 11.341264 10.977102 4.877128 3.506026 28 C 13.241685 11.693393 11.178205 5.071623 2.591407 29 C 12.212044 10.805450 10.180785 4.217506 3.507919 30 C 10.884220 9.434213 8.843408 2.833368 4.829407 31 C 14.601904 13.098171 12.545860 6.472139 1.157127 32 H 2.148871 2.100115 3.132339 8.599376 16.209154 33 H 2.146856 3.227252 2.130199 7.348817 14.522646 34 H 5.891767 4.292617 4.494074 4.143852 11.261551 35 H 7.545053 7.054449 6.641044 5.534030 11.012515 36 H 6.065604 4.911009 4.057126 2.556388 9.688524 37 H 10.036390 8.012970 8.054080 3.344583 7.738186 38 H 11.858601 9.955115 9.802407 4.101982 5.627780 39 H 13.965171 12.178677 11.883622 5.842841 3.485892 40 H 12.534109 11.280808 10.550489 4.846618 3.489229 41 H 10.109349 8.807043 8.109315 2.452026 5.647641 42 H 3.933100 3.308099 2.067051 4.951127 12.110964 43 H 4.152177 2.771852 2.082389 5.052842 12.335006 11 12 13 14 15 11 C 0.000000 12 C 2.090410 0.000000 13 C 3.480834 2.540746 0.000000 14 C 4.075175 3.610716 1.516145 0.000000 15 C 4.745278 4.148008 2.689195 1.559055 0.000000 16 C 5.149740 5.060768 3.900191 2.590420 1.483212 17 C 5.901293 5.761592 4.990837 3.821349 2.454757 18 C 6.483037 5.909333 5.304275 4.364427 2.818417 19 C 5.934628 4.986656 4.492673 3.866258 2.424459 20 C 4.979243 3.930205 3.169287 2.667246 1.473134 21 C 5.513122 4.808477 2.595706 1.470992 1.576566 22 C 6.628345 6.180987 3.869455 2.619281 2.688835 23 C 8.499554 8.397421 6.063972 4.791389 4.901588 24 C 8.811904 8.385863 6.018206 4.834597 4.749640 25 C 10.215433 9.658233 7.290316 6.184931 5.985417 26 C 11.294864 10.883291 8.485685 7.339884 7.199666 27 C 12.588261 12.073433 9.681082 8.584654 8.373844 28 C 12.909642 12.179235 9.843955 8.843311 8.524215 29 C 11.984761 11.104803 8.840644 7.917724 7.532864 30 C 10.620395 9.802113 7.516663 6.550349 6.205436 31 C 14.307129 13.514937 11.199262 10.235767 9.881013 32 H 1.080485 3.134304 4.463462 4.898292 5.531715 33 H 3.148323 1.079842 2.883108 4.048971 4.420753 34 H 5.199361 5.468596 4.173116 2.767751 2.221612 35 H 7.550302 6.960874 6.335636 5.358954 3.802480 36 H 5.990932 4.920163 2.755618 2.180562 2.208135 37 H 9.262729 9.314546 7.004160 5.731696 5.879498 38 H 11.217459 11.002323 8.604526 7.405457 7.370615 39 H 13.435946 13.014318 10.604807 9.483097 9.309703 40 H 12.417714 11.380578 9.210373 8.390007 7.932240 41 H 9.948824 8.986622 6.786521 5.913534 5.501731 42 H 4.146618 2.668492 1.085590 2.172690 2.892502 43 H 3.888817 3.185848 1.093171 2.118530 3.548936 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412699 1.450719 0.000000 19 C 2.755358 2.366055 1.343561 0.000000 20 C 2.439517 2.729364 2.352177 1.328371 0.000000 21 C 2.641413 3.734863 4.061672 3.635577 2.647823 22 C 3.126748 4.172575 4.688105 4.609448 3.885934 23 C 4.789000 5.656705 6.388767 6.668642 6.161755 24 C 4.881543 5.633306 6.062124 6.221310 5.788950 25 C 6.133717 6.713346 6.954247 7.133680 6.847730 26 C 7.192480 7.748738 8.099703 8.398652 8.143983 27 C 8.398776 8.854400 9.071951 9.367079 9.201428 28 C 8.691255 9.059060 9.053657 9.246804 9.154705 29 C 7.844508 8.197245 8.049890 8.119395 8.028389 30 C 6.538837 6.990998 6.940607 6.986177 6.796572 31 C 10.052936 10.349963 10.261034 10.456662 10.431993 32 H 5.707348 6.396546 7.105635 6.703384 5.843768 33 H 5.498979 6.098784 5.993412 4.898798 3.899784 34 H 1.081342 2.107255 3.397014 3.836330 3.427502 35 H 3.303195 2.189366 1.088201 2.158220 3.323851 36 H 3.480507 4.387544 4.376920 3.700198 2.720719 37 H 5.620625 6.437068 7.257009 7.639041 7.172946 38 H 7.232808 7.852917 8.386638 8.761478 8.454580 39 H 9.252275 9.702739 9.991220 10.350575 10.192219 40 H 8.343707 8.616434 8.291531 8.270164 8.246049 41 H 5.999214 6.437364 6.243389 6.144327 5.941840 42 H 4.295633 5.226562 5.241800 4.225611 2.928657 43 H 4.685108 5.877649 6.282911 5.519393 4.196111 21 22 23 24 25 21 C 0.000000 22 C 1.477070 0.000000 23 C 3.889298 2.423927 0.000000 24 C 3.614455 2.219507 1.365055 0.000000 25 C 4.861815 3.587527 2.540081 1.474534 0.000000 26 C 6.101424 4.727609 3.027537 2.508234 1.398954 27 C 7.280597 5.975330 4.409823 3.777443 2.419832 28 C 7.444226 6.306778 5.214929 4.270557 2.796159 29 C 6.472900 5.509845 4.953693 3.761357 2.419434 30 C 5.114780 4.125734 3.772327 2.483430 1.398197 31 C 8.819974 7.723161 6.625731 5.704825 4.230439 32 H 6.346490 7.349435 9.047300 9.483749 10.918725 33 H 5.014367 6.460332 8.787013 8.611456 9.787936 34 H 2.965885 3.099674 4.347878 4.738583 6.080224 35 H 4.882041 5.318177 6.780082 6.366877 7.077259 36 H 1.084846 2.122309 4.471731 3.899881 4.927721 37 H 4.931526 3.482427 1.079472 2.207467 2.944398 38 H 6.306651 4.853585 2.728396 2.737257 2.159563 39 H 8.227497 6.870797 5.070044 4.651820 3.402508 40 H 6.926162 6.141504 5.894720 4.628747 3.402131 41 H 4.449007 3.719545 4.034853 2.670149 2.141781 42 H 2.762332 4.151354 6.480859 6.206927 7.346627 43 H 3.051556 4.062926 6.029371 6.066425 7.330792 26 27 28 29 30 26 C 0.000000 27 C 1.383368 0.000000 28 C 2.406703 1.398058 0.000000 29 C 2.781391 2.418753 1.397088 0.000000 30 C 2.407699 2.782311 2.407241 1.384348 0.000000 31 C 3.717997 2.453079 1.434281 2.453908 3.719631 32 H 11.931967 13.254929 13.654657 12.787412 11.411882 33 H 11.073884 12.193791 12.176929 11.026205 9.778984 34 H 6.997215 8.275425 8.737950 8.030155 6.705692 35 H 8.161905 9.020545 8.931370 7.956124 6.972504 36 H 6.257577 7.314520 7.289763 6.190018 4.902428 37 H 2.915349 4.251228 5.292361 5.314233 4.314693 38 H 1.083926 2.129310 3.382716 3.865243 3.396122 39 H 2.145439 1.083809 2.153343 3.400153 3.866112 40 H 3.865302 3.400236 2.152284 1.083920 2.146227 41 H 3.385018 3.864862 3.392171 2.145582 1.082616 42 H 8.624380 9.729969 9.737885 8.631882 7.368778 43 H 8.451879 9.652971 9.877419 8.943387 7.634696 31 32 33 34 35 31 C 0.000000 32 H 15.066878 0.000000 33 H 13.463934 4.163105 0.000000 34 H 10.130388 5.620926 6.059034 0.000000 35 H 10.053706 8.144914 6.988773 4.186850 0.000000 36 H 8.603481 6.919842 4.897389 3.974560 5.127096 37 H 6.632550 9.730273 9.759992 5.053212 7.592879 38 H 4.580536 11.775558 11.293622 6.877883 8.503824 39 H 2.671743 14.059964 13.175676 9.049464 9.917364 40 H 2.673083 13.269134 11.201350 8.648109 8.140255 41 H 4.596758 10.792108 8.889240 6.311882 6.322697 42 H 11.039067 5.196753 2.577384 4.781780 6.217901 43 H 11.230144 4.791283 3.556667 4.774088 7.295288 36 37 38 39 40 36 H 0.000000 37 H 5.543326 0.000000 38 H 6.621779 2.248033 0.000000 39 H 8.318592 4.700129 2.453233 0.000000 40 H 6.499330 6.335969 4.949132 4.294179 0.000000 41 H 4.082999 4.785246 4.287362 4.948670 2.478739 42 H 2.504270 7.485145 8.874525 10.706484 8.879040 43 H 3.185338 6.905761 8.515720 10.536172 9.359009 41 42 43 41 H 0.000000 42 H 6.531135 0.000000 43 H 6.981824 1.777414 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185726 0.0636828 0.0615260 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3578174448 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000527 -0.000399 0.000264 Rot= 1.000000 0.000008 -0.000003 -0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3051. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2327 1843. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3052. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1772 1239. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 5 cycles NFock= 5 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 -0.000000328 0.000002088 -0.000002177 2 9 -0.000001710 0.000000785 -0.000000520 3 9 -0.000002617 0.000000966 0.000001095 4 8 -0.000002220 0.000002404 0.000007693 5 1 0.000001103 -0.000002374 -0.000005419 6 7 -0.000002258 -0.000002078 -0.000000735 7 7 -0.000000102 -0.000000231 0.000002624 8 7 -0.000001128 -0.000004529 -0.000003227 9 7 -0.000000364 0.000000082 0.000000727 10 7 0.000000683 -0.000000413 -0.000003577 11 6 0.000003262 0.000005048 -0.000002034 12 6 0.000002657 -0.000001309 0.000001890 13 6 -0.000000391 0.000000177 0.000003022 14 6 0.000002313 -0.000005247 -0.000002136 15 6 -0.000002551 0.000002499 0.000004402 16 6 -0.000000021 -0.000001827 -0.000000577 17 6 0.000004594 0.000004918 0.000000832 18 6 -0.000001467 0.000000093 -0.000001790 19 6 -0.000000656 -0.000002698 0.000002480 20 6 0.000006127 0.000002890 -0.000002515 21 6 -0.000000764 0.000000832 -0.000001519 22 6 -0.000001331 -0.000002256 0.000000189 23 6 -0.000000956 -0.000000715 0.000002156 24 6 -0.000000157 0.000001072 -0.000002230 25 6 -0.000000737 0.000000159 -0.000000034 26 6 -0.000001475 0.000000134 0.000002097 27 6 0.000000052 -0.000000455 -0.000002602 28 6 0.000000342 0.000001696 -0.000001377 29 6 -0.000000432 -0.000002385 -0.000000471 30 6 0.000000370 0.000001820 0.000000381 31 6 -0.000001087 -0.000000136 0.000004673 32 1 -0.000000247 0.000000155 0.000000392 33 1 0.000001124 -0.000001493 -0.000001107 34 1 -0.000000268 0.000001112 0.000000303 35 1 0.000001457 0.000001751 -0.000000117 36 1 0.000000823 -0.000000949 0.000000033 37 1 -0.000000984 0.000000068 -0.000000989 38 1 -0.000000913 0.000000170 -0.000000475 39 1 -0.000001104 0.000000079 -0.000000135 40 1 0.000000560 0.000000298 0.000000129 41 1 0.000000163 -0.000000225 0.000000475 42 1 0.000000746 -0.000001460 -0.000000284 43 1 -0.000000109 -0.000000520 0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007693 RMS 0.000002046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005936 RMS 0.000001260 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= -8.22D-10 DEPred=-1.47D-09 R= 5.59D-01 Trust test= 5.59D-01 RLast= 1.43D-03 DXMaxT set to 2.33D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00048 0.00236 0.00377 0.01036 0.01114 Eigenvalues --- 0.01346 0.01458 0.01549 0.01763 0.01804 Eigenvalues --- 0.01872 0.01889 0.01978 0.02084 0.02096 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02227 0.02235 0.02239 0.02339 0.02405 Eigenvalues --- 0.02427 0.02519 0.02534 0.02555 0.02641 Eigenvalues --- 0.03020 0.03621 0.04650 0.05382 0.05600 Eigenvalues --- 0.05765 0.05800 0.06245 0.06643 0.07310 Eigenvalues --- 0.08542 0.09037 0.09269 0.10877 0.12808 Eigenvalues --- 0.13182 0.15180 0.15834 0.15989 0.15995 Eigenvalues --- 0.15999 0.16002 0.16006 0.16033 0.16139 Eigenvalues --- 0.16929 0.17175 0.17984 0.20229 0.21297 Eigenvalues --- 0.22047 0.22646 0.22845 0.23176 0.23635 Eigenvalues --- 0.23918 0.24081 0.24383 0.24680 0.24997 Eigenvalues --- 0.25105 0.25462 0.25933 0.26025 0.27989 Eigenvalues --- 0.29128 0.30147 0.30934 0.31701 0.33030 Eigenvalues --- 0.33330 0.33830 0.34365 0.34992 0.35101 Eigenvalues --- 0.35246 0.35347 0.35375 0.35434 0.35474 Eigenvalues --- 0.35514 0.35615 0.35642 0.35830 0.35866 Eigenvalues --- 0.35973 0.36128 0.36802 0.40540 0.42240 Eigenvalues --- 0.42517 0.42753 0.45997 0.46049 0.46226 Eigenvalues --- 0.46768 0.47352 0.48293 0.49293 0.49849 Eigenvalues --- 0.50807 0.51209 0.51862 0.52647 0.54209 Eigenvalues --- 0.54972 0.56307 0.58429 0.58746 0.64389 Eigenvalues --- 0.64958 0.68121 1.33577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-8.44933925D-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: 0.32222 0.67778 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030341 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 3.29623 -0.00000 -0.00000 -0.00000 -0.00000 3.29622 R2 3.24239 0.00000 0.00000 -0.00000 0.00000 3.24239 R3 2.53731 0.00000 -0.00001 0.00002 0.00001 2.53732 R4 2.56023 -0.00000 0.00001 -0.00002 -0.00001 2.56022 R5 1.85439 0.00001 0.00001 -0.00001 0.00000 1.85440 R6 2.60814 -0.00000 -0.00001 0.00001 -0.00000 2.60814 R7 2.55664 -0.00000 -0.00001 0.00000 -0.00000 2.55664 R8 2.49343 -0.00000 -0.00001 0.00001 0.00000 2.49343 R9 2.56078 -0.00000 0.00001 -0.00001 -0.00001 2.56077 R10 2.49342 0.00000 0.00000 0.00000 0.00000 2.49342 R11 2.53428 0.00000 0.00001 -0.00001 -0.00000 2.53428 R12 2.74603 0.00000 -0.00000 0.00001 0.00001 2.74603 R13 2.45404 0.00000 -0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 0.00000 -0.00001 -0.00000 2.18665 R16 2.04182 -0.00000 -0.00000 0.00000 -0.00000 2.04182 R17 2.04061 -0.00000 -0.00000 0.00000 -0.00000 2.04061 R18 2.86510 0.00000 0.00001 -0.00001 -0.00000 2.86510 R19 2.05147 -0.00000 -0.00000 0.00000 0.00000 2.05147 R20 2.06579 -0.00000 -0.00000 0.00000 0.00000 2.06580 R21 2.94619 0.00001 0.00001 -0.00001 0.00001 2.94619 R22 2.77977 -0.00000 -0.00000 0.00000 0.00000 2.77977 R23 2.80286 0.00000 -0.00000 0.00000 0.00000 2.80287 R24 2.78382 0.00000 -0.00000 0.00001 0.00000 2.78382 R25 2.97928 -0.00000 -0.00000 -0.00001 -0.00001 2.97927 R26 2.53897 0.00000 0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.74146 -0.00000 -0.00000 -0.00000 -0.00000 2.74146 R29 2.53896 -0.00000 0.00000 -0.00000 -0.00000 2.53896 R30 2.05640 0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51026 0.00000 -0.00000 0.00000 0.00000 2.51026 R32 2.79126 -0.00000 0.00000 -0.00000 -0.00000 2.79126 R33 2.05006 -0.00000 -0.00000 0.00000 -0.00000 2.05006 R34 2.57958 0.00000 0.00000 -0.00000 0.00000 2.57958 R35 2.03991 -0.00000 -0.00000 0.00000 0.00000 2.03991 R36 2.78647 0.00000 -0.00000 0.00000 0.00000 2.78647 R37 2.64364 0.00000 0.00000 -0.00000 0.00000 2.64364 R38 2.64221 0.00000 0.00000 -0.00001 -0.00000 2.64221 R39 2.61419 -0.00000 -0.00000 0.00000 -0.00000 2.61419 R40 2.04832 0.00000 -0.00000 0.00000 0.00000 2.04832 R41 2.64195 0.00000 0.00000 -0.00000 -0.00000 2.64195 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R44 2.71040 0.00000 0.00000 -0.00000 0.00000 2.71040 R45 2.61604 -0.00000 -0.00000 0.00000 0.00000 2.61604 R46 2.04831 0.00000 0.00000 -0.00000 0.00000 2.04831 R47 2.04585 -0.00000 -0.00000 0.00000 0.00000 2.04585 A1 1.55224 -0.00000 -0.00000 0.00000 -0.00000 1.55224 A2 1.87115 0.00000 0.00000 -0.00000 0.00000 1.87115 A3 1.79634 -0.00000 0.00001 -0.00001 -0.00000 1.79634 A4 1.79500 -0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.90655 -0.00000 -0.00001 0.00001 0.00000 1.90655 A6 2.09411 0.00000 -0.00001 0.00002 0.00001 2.09412 A7 2.28240 -0.00000 0.00001 -0.00003 -0.00001 2.28238 A8 1.95571 -0.00000 -0.00000 0.00000 -0.00000 1.95571 A9 1.99955 0.00000 -0.00000 0.00000 0.00000 1.99955 A10 2.15801 -0.00000 0.00001 -0.00001 -0.00000 2.15801 A11 2.12562 -0.00000 -0.00000 0.00000 -0.00000 2.12562 A12 1.92730 0.00000 0.00000 -0.00000 0.00000 1.92730 A13 2.21087 -0.00000 -0.00000 -0.00001 -0.00001 2.21086 A14 2.14500 0.00000 -0.00000 0.00001 0.00001 2.14501 A15 1.93300 0.00000 0.00001 -0.00000 0.00001 1.93300 A16 1.88750 -0.00000 0.00000 -0.00001 -0.00001 1.88749 A17 1.90087 -0.00000 -0.00000 0.00001 0.00000 1.90087 A18 1.95813 0.00000 0.00001 -0.00001 -0.00000 1.95812 A19 1.87549 -0.00000 -0.00001 0.00001 0.00000 1.87549 A20 1.90818 0.00000 -0.00000 0.00000 -0.00000 1.90818 A21 1.96962 -0.00000 -0.00000 0.00001 0.00001 1.96963 A22 2.01141 -0.00000 0.00001 -0.00000 0.00000 2.01142 A23 2.00319 -0.00000 -0.00000 -0.00001 -0.00001 2.00318 A24 2.12861 0.00000 0.00001 -0.00000 0.00000 2.12861 A25 2.10607 0.00000 -0.00001 -0.00000 -0.00001 2.10606 A26 2.03721 -0.00000 -0.00001 0.00001 0.00000 2.03721 A27 2.14979 0.00000 0.00002 -0.00001 0.00000 2.14980 A28 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A29 2.08288 -0.00000 -0.00001 0.00000 -0.00000 2.08288 A30 2.10257 0.00000 0.00000 -0.00000 0.00000 2.10257 A31 2.10251 0.00000 0.00000 -0.00000 -0.00000 2.10251 A32 2.08094 -0.00000 0.00000 -0.00000 0.00000 2.08094 A33 2.09965 -0.00000 -0.00000 0.00000 0.00000 2.09965 A34 2.11025 -0.00000 0.00000 -0.00001 -0.00000 2.11024 A35 2.07336 -0.00000 -0.00001 0.00000 -0.00000 2.07336 A36 2.08324 0.00000 0.00000 0.00001 0.00001 2.08325 A37 2.01877 -0.00000 0.00000 -0.00001 -0.00001 2.01876 A38 2.06749 0.00000 -0.00001 0.00002 0.00001 2.06750 A39 2.17806 0.00000 0.00001 -0.00001 -0.00000 2.17806 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3.14205 -0.00000 -0.00001 0.00000 -0.00001 3.14204 D1 0.01126 -0.00000 0.00002 -0.00002 -0.00001 0.01126 D2 3.12926 -0.00000 0.00001 -0.00001 -0.00001 3.12925 D3 -0.01017 0.00000 -0.00002 0.00003 0.00000 -0.01017 D4 3.13618 0.00000 -0.00006 0.00000 -0.00005 3.13613 D5 -0.80371 -0.00000 0.00005 -0.00009 -0.00004 -0.80375 D6 1.75301 0.00000 0.00007 -0.00009 -0.00002 1.75299 D7 2.97451 -0.00000 0.00007 -0.00009 -0.00003 2.97448 D8 -0.00867 0.00000 0.00002 -0.00001 0.00001 -0.00866 D9 3.13351 0.00000 0.00001 -0.00000 0.00000 3.13351 D10 0.00891 -0.00000 -0.00002 0.00001 -0.00001 0.00890 D11 -3.12560 -0.00000 -0.00001 0.00000 -0.00001 -3.12561 D12 0.00110 -0.00000 -0.00001 0.00000 -0.00001 0.00109 D13 3.12704 -0.00000 -0.00004 0.00003 -0.00000 3.12704 D14 0.00480 0.00000 -0.00000 0.00000 -0.00000 0.00480 D15 -3.13737 0.00000 0.00001 -0.00000 0.00001 -3.13736 D16 -0.00664 0.00000 0.00002 -0.00001 0.00001 -0.00663 D17 3.12818 0.00000 0.00001 -0.00000 0.00001 3.12819 D18 -3.13034 0.00000 0.00005 -0.00004 0.00001 -3.13034 D19 0.00449 0.00000 0.00004 -0.00004 0.00000 0.00449 D20 -0.88460 0.00000 -0.00004 0.00013 0.00009 -0.88451 D21 -3.03686 -0.00000 -0.00006 0.00015 0.00009 -3.03677 D22 1.17429 0.00000 -0.00005 0.00015 0.00010 1.17439 D23 2.23749 0.00000 -0.00008 0.00017 0.00009 2.23759 D24 0.08523 -0.00000 -0.00009 0.00019 0.00010 0.08533 D25 -1.98680 0.00000 -0.00009 0.00019 0.00010 -1.98670 D26 -0.00906 0.00000 -0.00001 0.00002 0.00001 -0.00905 D27 -3.12851 0.00000 0.00000 0.00001 0.00001 -3.12850 D28 0.00093 0.00000 -0.00001 0.00000 -0.00001 0.00093 D29 -3.13937 0.00000 0.00001 -0.00000 0.00001 -3.13936 D30 1.14123 0.00000 -0.00000 0.00001 0.00001 1.14124 D31 -1.37106 -0.00000 -0.00002 0.00001 -0.00001 -1.37108 D32 -2.67876 0.00000 -0.00002 0.00001 -0.00000 -2.67876 D33 -3.03101 0.00000 0.00001 -0.00001 0.00000 -3.03101 D34 0.73989 -0.00000 -0.00001 -0.00001 -0.00002 0.73987 D35 -0.56781 0.00000 -0.00000 -0.00001 -0.00001 -0.56782 D36 -0.93308 0.00000 0.00000 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0.00003 3.06498 D55 -2.47241 -0.00000 -0.00001 0.00003 0.00002 -2.47239 D56 0.51499 -0.00000 -0.00001 0.00003 0.00002 0.51501 D57 1.24609 0.00000 -0.00000 0.00003 0.00003 1.24611 D58 -2.04970 0.00000 0.00000 0.00003 0.00003 -2.04967 D59 -0.19969 -0.00000 -0.00001 0.00001 0.00000 -0.19968 D60 -2.55692 -0.00000 -0.00001 0.00001 -0.00000 -2.55692 D61 2.31913 -0.00000 -0.00002 0.00001 -0.00000 2.31912 D62 -0.03811 -0.00000 -0.00002 0.00001 -0.00001 -0.03812 D63 3.13672 -0.00000 0.00000 0.00000 0.00001 3.13673 D64 -0.20039 -0.00000 -0.00001 0.00001 0.00001 -0.20039 D65 -0.01836 -0.00000 -0.00001 0.00001 0.00000 -0.01836 D66 2.92771 -0.00000 -0.00001 0.00002 0.00000 2.92771 D67 -2.83340 -0.00000 -0.00002 0.00001 -0.00001 -2.83341 D68 0.50560 -0.00000 -0.00003 0.00003 -0.00000 0.50560 D69 0.49957 -0.00000 -0.00002 0.00000 -0.00001 0.49956 D70 -2.44462 0.00000 -0.00002 0.00002 -0.00000 -2.44462 D71 -0.27238 0.00000 0.00003 -0.00000 0.00003 -0.27235 D72 2.65768 0.00000 0.00003 -0.00002 0.00002 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0.00139 0.00000 0.00003 0.00000 0.00003 0.00142 D92 -3.13796 0.00000 0.00006 0.00001 0.00007 -3.13789 D93 3.14057 0.00000 -0.00002 -0.00000 -0.00002 3.14054 D94 -0.00053 0.00000 -0.00002 -0.00000 -0.00003 -0.00056 D95 -0.00091 -0.00000 -0.00002 -0.00000 -0.00002 -0.00093 D96 3.14118 -0.00000 -0.00002 -0.00000 -0.00003 3.14115 D97 -0.00097 -0.00000 -0.00001 -0.00000 -0.00001 -0.00098 D98 -3.14138 0.00000 0.00000 -0.00000 0.00000 -3.14137 D99 3.13842 -0.00000 -0.00004 -0.00001 -0.00005 3.13837 D100 -0.00199 -0.00000 -0.00003 -0.00000 -0.00003 -0.00202 D101 0.00003 0.00000 -0.00001 -0.00000 -0.00001 0.00003 D102 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D103 3.14045 -0.00000 -0.00002 -0.00000 -0.00002 3.14043 D104 -0.00037 0.00000 -0.00001 -0.00000 -0.00001 -0.00038 D105 0.00045 -0.00000 0.00001 0.00000 0.00001 0.00046 D106 3.14151 0.00000 0.00001 0.00000 0.00001 3.14151 D107 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D108 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D110 3.14109 0.00000 0.00001 0.00000 0.00001 3.14110 D111 -3.14106 0.00000 0.00001 0.00000 0.00001 -3.14105 D112 0.00004 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 NO Maximum Displacement 0.001736 0.000006 NO RMS Displacement 0.000303 0.000004 NO Predicted change in Energy=-8.686609D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681234 5.296170 7.291086 2 9 0 -1.137517 7.905132 3.756092 3 9 0 3.818417 9.714337 3.895191 4 8 0 3.133364 5.687219 4.876687 5 1 0 3.391150 5.429038 3.965727 6 7 0 5.358893 7.366218 0.981269 7 7 0 4.540867 5.973027 2.545078 8 7 0 5.011688 7.104830 3.122701 9 7 0 2.004539 7.550145 8.468182 10 7 0 -0.402187 9.353878 15.460062 11 6 0 4.769199 6.181468 1.262347 12 6 0 5.489023 7.920776 2.171446 13 6 0 4.924407 7.275508 4.563139 14 6 0 3.515662 7.001721 5.052188 15 6 0 2.372625 8.051835 4.905942 16 6 0 1.032759 7.532478 4.538582 17 6 0 0.076667 8.366433 4.096350 18 6 0 0.271891 9.799063 4.214840 19 6 0 1.548715 10.216462 4.189323 20 6 0 2.586026 9.405643 4.365760 21 6 0 3.013371 7.630604 6.283460 22 6 0 2.262645 6.939596 7.351474 23 6 0 1.047522 5.496037 8.872995 24 6 0 1.313204 6.747725 9.348459 25 6 0 0.937726 7.291089 10.666800 26 6 0 0.270645 6.511128 11.617451 27 6 0 -0.076200 7.036701 12.849189 28 6 0 0.242511 8.363421 13.153822 29 6 0 0.909594 9.151825 12.212932 30 6 0 1.251666 8.616384 10.983009 31 6 0 -0.114345 8.912054 14.430074 32 1 0 4.500673 5.453193 0.510711 33 1 0 5.907839 8.892250 2.387990 34 1 0 0.829451 6.475517 4.642496 35 1 0 -0.577588 10.416308 4.500456 36 1 0 3.614079 8.436797 6.691005 37 1 0 0.524597 4.685949 9.358348 38 1 0 0.018222 5.479731 11.399741 39 1 0 -0.592736 6.424876 13.579602 40 1 0 1.156357 10.180391 12.449668 41 1 0 1.768268 9.220318 10.247860 42 1 0 5.254257 8.281086 4.805041 43 1 0 5.585822 6.551636 5.046426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.219983 0.000000 3 F 5.968237 5.277675 0.000000 4 O 2.844455 4.941184 4.201228 0.000000 5 H 3.741588 5.165637 4.307125 0.981304 0.000000 6 N 7.591052 7.084731 4.046934 4.790229 4.065916 7 N 5.582135 6.119119 4.042542 2.738458 1.906835 8 N 5.633702 6.233328 2.971560 2.934993 2.478934 9 N 2.563295 5.674709 5.374582 4.200426 5.166613 10 N 9.356164 11.816197 12.316236 11.745312 12.724524 11 C 6.831176 6.639206 4.507440 3.997960 3.126249 12 C 6.899168 6.813397 2.996512 4.225664 3.718773 13 C 4.677354 6.147737 2.759938 2.414293 2.473304 14 C 3.359567 4.914070 2.964556 1.380169 1.915524 15 C 3.709531 3.696589 2.424014 2.484148 2.966558 16 C 3.605256 2.336933 3.596436 2.816353 3.211640 17 C 4.712482 1.342690 3.982211 4.138903 4.430705 18 C 5.632547 2.404965 3.561909 5.053052 5.374844 19 C 5.817883 3.570123 2.343115 4.847435 5.134588 20 C 5.124836 4.060541 1.354812 3.793060 4.076964 21 C 2.870449 4.867527 3.270149 2.402115 3.218928 22 C 1.744286 5.041838 4.697394 2.907090 3.875383 23 C 1.715801 6.063071 7.088755 4.511959 5.438599 24 C 2.544649 6.214515 6.694402 4.943117 5.918665 25 C 3.990983 7.241655 7.747593 6.396768 7.375019 26 C 4.709917 8.107227 9.081879 7.369660 8.334108 27 C 6.083628 9.195922 10.124814 8.699609 9.670729 28 C 6.771235 9.509566 10.016702 9.166791 10.146212 29 C 6.299688 8.789940 8.829637 8.412440 9.382625 30 C 4.983838 7.644764 7.617800 7.029081 7.998676 31 C 8.201455 10.770082 11.273599 10.593129 11.572486 32 H 7.344887 6.952242 5.484298 4.581052 3.628878 33 H 7.405155 7.244525 2.704287 4.915643 4.562545 34 H 3.021824 2.588141 4.470161 2.446278 2.848760 35 H 6.253455 2.678358 4.492657 6.023039 6.396067 36 H 3.736244 5.610173 3.080656 3.329117 4.064906 37 H 2.446171 6.671659 8.122809 5.281430 6.152209 38 H 4.436254 8.102079 9.417624 7.231694 8.163564 39 H 6.781619 9.949337 11.138521 9.495720 10.454169 40 H 7.123347 9.274531 8.971223 9.024810 9.977320 41 H 4.914165 7.233004 6.693546 6.572349 7.514835 42 H 5.277938 6.488174 2.223437 3.351338 3.508532 43 H 4.675521 6.978552 3.801544 2.605873 2.691603 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185088 1.355101 0.000000 9 N 8.206058 6.633508 6.149424 0.000000 10 N 15.709115 14.235897 13.659383 7.611319 0.000000 11 C 1.352914 1.319462 2.091008 7.838410 15.439641 12 C 1.319466 2.198255 1.341083 7.206100 14.606418 13 C 3.609266 2.432310 1.453138 4.883688 12.305899 14 C 4.483608 2.897388 2.443695 3.775351 11.366883 15 C 4.979049 3.820523 3.322864 3.616177 10.990193 16 C 5.603353 4.325826 4.244936 4.048015 11.164913 17 C 6.213379 5.297539 5.185949 4.847260 11.416580 18 C 6.500177 5.970830 5.560336 5.113768 11.274200 19 C 5.738725 5.446399 4.776204 5.062179 11.470816 20 C 4.827300 4.349613 3.566900 4.539919 11.489806 21 C 5.803844 4.365353 3.776256 2.407742 9.942119 22 C 7.095652 5.406107 5.046490 1.298624 8.870135 23 C 9.185033 7.243861 7.167197 2.301981 7.770074 24 C 9.314505 7.569938 7.250267 1.377211 6.861945 25 C 10.647153 8.982332 8.575855 2.457462 5.387562 26 C 11.821583 10.041529 9.746319 3.742170 4.826965 27 C 13.057425 11.341227 10.977058 4.877123 3.506029 28 C 13.241708 11.693387 11.178214 5.071625 2.591406 29 C 12.212080 10.805476 10.180847 4.217515 3.507913 30 C 10.884256 9.434239 8.843472 2.833380 4.829403 31 C 14.601927 13.098168 12.545873 6.472142 1.157125 32 H 2.148868 2.100116 3.132337 8.599374 16.209147 33 H 2.146853 3.227251 2.130201 7.348859 14.522693 34 H 5.891840 4.292582 4.494098 4.143855 11.261511 35 H 7.545166 7.054419 6.641092 5.533996 11.012379 36 H 6.065609 4.910990 4.057123 2.556389 9.688539 37 H 10.036420 8.012968 8.054084 3.344584 7.738179 38 H 11.858591 9.955035 9.802298 4.101964 5.627785 39 H 13.965172 12.178620 11.883547 5.842832 3.485899 40 H 12.534156 11.280857 10.550591 4.846632 3.489220 41 H 10.109400 8.807102 8.109435 2.452051 5.647634 42 H 3.933086 3.308096 2.067048 4.951115 12.110975 43 H 4.152173 2.771906 2.082395 5.052823 12.335016 11 12 13 14 15 11 C 0.000000 12 C 2.090407 0.000000 13 C 3.480839 2.540740 0.000000 14 C 4.075176 3.610747 1.516144 0.000000 15 C 4.745273 4.148082 2.689199 1.559058 0.000000 16 C 5.149750 5.060870 3.900201 2.590425 1.483215 17 C 5.901313 5.761724 4.990852 3.821355 2.454757 18 C 6.483053 5.909474 5.304296 4.364439 2.818423 19 C 5.934634 4.986786 4.492689 3.866262 2.424454 20 C 4.979228 3.930297 3.169300 2.667255 1.473136 21 C 5.513121 4.808504 2.595700 1.470994 1.576562 22 C 6.628351 6.181013 3.869448 2.619280 2.688829 23 C 8.499568 8.397443 6.063960 4.791384 4.901583 24 C 8.811910 8.385883 6.018192 4.834592 4.749636 25 C 10.215438 9.658253 7.290305 6.184930 5.985412 26 C 11.294859 10.883271 8.485581 7.339856 7.199754 27 C 12.588257 12.073421 9.680998 8.584633 8.373913 28 C 12.909647 12.179261 9.843959 8.843315 8.524200 29 C 11.984776 11.104867 8.840736 7.917752 7.532764 30 C 10.620410 9.802179 7.516762 6.550378 6.205321 31 C 14.307135 13.514966 11.199272 10.235773 9.880996 32 H 1.080485 3.134301 4.463469 4.898285 5.531689 33 H 3.148319 1.079842 2.883100 4.049020 4.420873 34 H 5.199373 5.468681 4.173122 2.767755 2.221614 35 H 7.550320 6.961015 6.335653 5.358965 3.802486 36 H 5.990921 4.920174 2.755607 2.180563 2.208134 37 H 9.262745 9.314569 7.004154 5.731691 5.879483 38 H 11.217440 11.002263 8.604336 7.405401 7.370778 39 H 13.435935 13.014282 10.604671 9.483063 9.309820 40 H 12.417735 11.380672 9.210531 8.390052 7.932078 41 H 9.948850 8.986728 6.786718 5.913591 5.501517 42 H 4.146608 2.668475 1.085590 2.172688 2.892498 43 H 3.888849 3.185816 1.093172 2.118530 3.548939 16 17 18 19 20 16 C 0.000000 17 C 1.343563 0.000000 18 C 2.412703 1.450718 0.000000 19 C 2.755352 2.366047 1.343559 0.000000 20 C 2.439519 2.729363 2.352185 1.328372 0.000000 21 C 2.641411 3.734853 4.061664 3.635559 2.647822 22 C 3.126738 4.172553 4.688084 4.609419 3.885930 23 C 4.788992 5.656683 6.388744 6.668612 6.161751 24 C 4.881537 5.633284 6.062099 6.221277 5.788946 25 C 6.133706 6.713315 6.954212 7.133640 6.847725 26 C 7.192660 7.748983 8.099949 8.398812 8.144092 27 C 8.398915 8.854589 9.072144 9.367204 9.201517 28 C 8.691220 9.058990 9.053581 9.246738 9.154688 29 C 7.844303 8.196921 8.049538 8.119127 8.028260 30 C 6.538609 6.990649 6.940231 6.985890 6.796428 31 C 10.052894 10.349881 10.260944 10.456587 10.431972 32 H 5.707329 6.396530 7.105614 6.703355 5.843726 33 H 5.499131 6.098979 5.993630 4.899011 3.899948 34 H 1.081342 2.107255 3.397017 3.836324 3.427503 35 H 3.303202 2.189369 1.088201 2.158218 3.323859 36 H 3.480507 4.387536 4.376915 3.700182 2.720721 37 H 5.620596 6.437020 7.256960 7.638993 7.172931 38 H 7.233157 7.853406 8.387120 8.761801 8.454780 39 H 9.252516 9.703083 9.991571 10.350811 10.192370 40 H 8.343380 8.615921 8.290964 8.269737 8.245833 41 H 5.998802 6.436746 6.242709 6.143807 5.941563 42 H 4.295633 5.226564 5.241809 4.225616 2.928661 43 H 4.685119 5.877663 6.282927 5.519403 4.196121 21 22 23 24 25 21 C 0.000000 22 C 1.477069 0.000000 23 C 3.889297 2.423925 0.000000 24 C 3.614452 2.219505 1.365055 0.000000 25 C 4.861814 3.587526 2.540079 1.474534 0.000000 26 C 6.101412 4.727601 3.027538 2.508232 1.398954 27 C 7.280588 5.975324 4.409820 3.777441 2.419831 28 C 7.444229 6.306779 5.214922 4.270555 2.796158 29 C 6.472915 5.509853 4.953684 3.761357 2.419433 30 C 5.114795 4.125742 3.772320 2.483431 1.398197 31 C 8.819979 7.723163 6.625724 5.704824 4.230438 32 H 6.346480 7.349435 9.047313 9.483752 10.918726 33 H 5.014418 6.460377 8.787049 8.611492 9.787974 34 H 2.965889 3.099674 4.347880 4.738587 6.080224 35 H 4.882031 5.318153 6.780055 6.366846 7.077214 36 H 1.084846 2.122311 4.471729 3.899879 4.927723 37 H 4.931524 3.482425 1.079473 2.207469 2.944398 38 H 6.306624 4.853567 2.728401 2.737251 2.159563 39 H 8.227483 6.870788 5.070043 4.651818 3.402508 40 H 6.926185 6.141515 5.894710 4.628747 3.402130 41 H 4.449037 3.719563 4.034848 2.670154 2.141783 42 H 2.762322 4.151344 6.480846 6.206911 7.346615 43 H 3.051545 4.062913 6.029352 6.066400 7.330770 26 27 28 29 30 26 C 0.000000 27 C 1.383368 0.000000 28 C 2.406703 1.398058 0.000000 29 C 2.781391 2.418753 1.397088 0.000000 30 C 2.407700 2.782311 2.407241 1.384348 0.000000 31 C 3.717998 2.453080 1.434281 2.453907 3.719631 32 H 11.931975 13.254934 13.654655 12.787403 11.411873 33 H 11.073872 12.193788 12.176975 11.026301 9.779080 34 H 6.997395 8.275563 8.737926 8.029978 6.705497 35 H 8.162202 9.020780 8.931273 7.955684 6.972044 36 H 6.257525 7.314482 7.289777 6.190087 4.902504 37 H 2.915359 4.251231 5.292353 5.314219 4.314681 38 H 1.083926 2.129312 3.382717 3.865243 3.396122 39 H 2.145438 1.083809 2.153343 3.400153 3.866112 40 H 3.865302 3.400236 2.152284 1.083921 2.146227 41 H 3.385020 3.864862 3.392171 2.145582 1.082617 42 H 8.624272 9.729881 9.737890 8.631983 7.368884 43 H 8.451693 9.652818 9.877418 8.943539 7.634861 31 32 33 34 35 31 C 0.000000 32 H 15.066876 0.000000 33 H 13.463984 4.163100 0.000000 34 H 10.130358 5.620912 6.059160 0.000000 35 H 10.053590 8.144894 6.988993 4.186857 0.000000 36 H 8.603498 6.919825 4.897419 3.974565 5.127088 37 H 6.632542 9.730288 9.760029 5.053192 7.592821 38 H 4.580538 11.775569 11.293562 6.878230 8.504406 39 H 2.671744 14.059975 13.175644 9.049699 9.917795 40 H 2.673082 13.269120 11.201484 8.647826 8.139545 41 H 4.596757 10.792095 8.889388 6.311530 6.321873 42 H 11.039078 5.196743 2.577368 4.781779 6.217906 43 H 11.230152 4.791329 3.556606 4.774098 7.295299 36 37 38 39 40 36 H 0.000000 37 H 5.543328 0.000000 38 H 6.621678 2.248064 0.000000 39 H 8.318527 4.700137 2.453235 0.000000 40 H 6.499439 6.335951 4.949132 4.294179 0.000000 41 H 4.083152 4.785233 4.287364 4.948671 2.478737 42 H 2.504255 7.485139 8.874330 10.706342 8.879215 43 H 3.185317 6.905756 8.515384 10.535926 9.359274 41 42 43 41 H 0.000000 42 H 6.531351 0.000000 43 H 6.982155 1.777414 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185724 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3574542897 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000345 0.000254 -0.000167 Rot= 1.000000 -0.000005 0.000002 0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2774 156. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3286 2683. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 5 cycles NFock= 5 Conv=0.85D-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 -0.000000230 0.000001237 -0.000001101 2 9 0.000000423 0.000001675 -0.000000154 3 9 0.000000165 0.000000012 0.000000426 4 8 -0.000001336 0.000001451 0.000004062 5 1 0.000000539 -0.000000924 -0.000003623 6 7 -0.000000726 -0.000001360 0.000001492 7 7 -0.000000527 -0.000001091 0.000001494 8 7 -0.000000322 -0.000002235 -0.000000725 9 7 -0.000000524 0.000000043 -0.000000364 10 7 -0.000000271 0.000000794 0.000000402 11 6 0.000001605 0.000002807 -0.000001534 12 6 0.000001384 -0.000000390 -0.000000769 13 6 0.000000123 -0.000000465 0.000000960 14 6 0.000000981 -0.000003376 -0.000000804 15 6 -0.000001304 0.000001890 0.000003127 16 6 0.000000947 -0.000000981 -0.000000261 17 6 0.000000921 0.000002341 -0.000000278 18 6 0.000000122 0.000000923 -0.000000610 19 6 0.000000380 -0.000002220 0.000001140 20 6 0.000002424 0.000002017 -0.000000963 21 6 -0.000000420 0.000000794 -0.000001669 22 6 -0.000000864 -0.000000969 0.000000440 23 6 -0.000001315 -0.000000633 0.000001141 24 6 -0.000000206 0.000000220 -0.000000797 25 6 -0.000000586 -0.000000446 -0.000000243 26 6 -0.000001387 0.000000184 0.000001411 27 6 -0.000000199 -0.000000897 -0.000002079 28 6 0.000000268 0.000001154 -0.000000934 29 6 -0.000000016 -0.000001655 -0.000000985 30 6 0.000000452 0.000001807 0.000000576 31 6 -0.000000325 -0.000000851 0.000000759 32 1 -0.000000237 -0.000000113 0.000000373 33 1 0.000000964 -0.000001217 -0.000000321 34 1 -0.000000357 0.000001043 0.000000213 35 1 0.000001172 0.000001324 -0.000000016 36 1 0.000000599 -0.000000887 0.000000255 37 1 -0.000001013 0.000000384 -0.000000550 38 1 -0.000001099 0.000000437 -0.000000459 39 1 -0.000001124 0.000000164 -0.000000159 40 1 0.000000567 0.000000205 0.000000236 41 1 0.000000143 -0.000000354 0.000000426 42 1 0.000000649 -0.000001118 0.000000004 43 1 -0.000000440 -0.000000723 0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004062 RMS 0.000001161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003739 RMS 0.000000591 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= -9.01D-10 DEPred=-8.69D-10 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.08D-03 DXMaxT set to 2.33D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00081 0.00233 0.00334 0.00999 0.01105 Eigenvalues --- 0.01337 0.01458 0.01552 0.01739 0.01803 Eigenvalues --- 0.01877 0.01891 0.01980 0.02079 0.02096 Eigenvalues --- 0.02119 0.02170 0.02176 0.02205 0.02209 Eigenvalues --- 0.02228 0.02235 0.02239 0.02335 0.02408 Eigenvalues --- 0.02433 0.02481 0.02534 0.02555 0.02630 Eigenvalues --- 0.03024 0.03689 0.04703 0.05186 0.05604 Eigenvalues --- 0.05775 0.05843 0.06302 0.06667 0.07333 Eigenvalues --- 0.08501 0.08913 0.09264 0.10615 0.12808 Eigenvalues --- 0.13220 0.14822 0.15813 0.15992 0.15997 Eigenvalues --- 0.16000 0.16002 0.16009 0.16034 0.16112 Eigenvalues --- 0.16848 0.17111 0.17951 0.20226 0.21324 Eigenvalues --- 0.22064 0.22517 0.22741 0.23054 0.23632 Eigenvalues --- 0.23952 0.24023 0.24390 0.24720 0.24994 Eigenvalues --- 0.25052 0.25473 0.25941 0.26107 0.27707 Eigenvalues --- 0.29192 0.30168 0.31122 0.31710 0.33070 Eigenvalues --- 0.33343 0.33748 0.34372 0.34996 0.35106 Eigenvalues --- 0.35270 0.35342 0.35378 0.35438 0.35475 Eigenvalues --- 0.35529 0.35571 0.35657 0.35826 0.35842 Eigenvalues --- 0.35978 0.36145 0.36517 0.40495 0.42261 Eigenvalues --- 0.42746 0.42830 0.46013 0.46103 0.46693 Eigenvalues --- 0.46939 0.47566 0.48336 0.49394 0.50393 Eigenvalues --- 0.51022 0.51396 0.52007 0.52732 0.54450 Eigenvalues --- 0.55059 0.56288 0.58444 0.58713 0.63679 Eigenvalues --- 0.64938 0.67273 1.35142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.98322964D-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: 0.67063 0.32937 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010351 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 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24239 0.00000 -0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 0.00001 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00001 -0.00000 2.56022 R5 1.85440 0.00000 -0.00000 0.00000 0.00000 1.85440 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55664 -0.00000 0.00000 -0.00000 -0.00000 2.55664 R8 2.49343 -0.00000 -0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49342 0.00000 -0.00000 0.00000 0.00000 2.49342 R11 2.53428 0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74603 0.00000 -0.00000 0.00001 0.00000 2.74604 R13 2.45404 -0.00000 -0.00000 0.00000 -0.00000 2.45404 R14 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05147 -0.00000 -0.00000 -0.00000 -0.00000 2.05147 R20 2.06580 -0.00000 -0.00000 0.00000 0.00000 2.06580 R21 2.94619 0.00000 -0.00000 0.00001 0.00001 2.94621 R22 2.77977 0.00000 -0.00000 0.00000 0.00000 2.77978 R23 2.80287 0.00000 -0.00000 0.00000 -0.00000 2.80287 R24 2.78382 0.00000 -0.00000 0.00000 0.00000 2.78383 R25 2.97927 -0.00000 0.00000 -0.00001 -0.00001 2.97926 R26 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74146 -0.00000 0.00000 -0.00001 -0.00000 2.74145 R29 2.53896 -0.00000 0.00000 -0.00000 0.00000 2.53896 R30 2.05640 0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51026 -0.00000 -0.00000 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1.79634 0.00000 0.00000 -0.00000 -0.00000 1.79634 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.90655 -0.00000 -0.00000 0.00000 0.00000 1.90655 A6 2.09412 0.00000 -0.00000 0.00001 0.00001 2.09413 A7 2.28238 -0.00000 0.00000 -0.00001 -0.00001 2.28237 A8 1.95571 -0.00000 0.00000 -0.00000 0.00000 1.95571 A9 1.99955 0.00000 -0.00000 0.00000 0.00000 1.99955 A10 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A11 2.12562 -0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 0.00000 -0.00000 0.00000 -0.00000 1.92730 A13 2.21086 -0.00000 0.00000 -0.00001 -0.00000 2.21085 A14 2.14501 0.00000 -0.00000 0.00001 0.00000 2.14501 A15 1.93300 0.00000 -0.00000 0.00001 0.00000 1.93301 A16 1.88749 -0.00000 0.00000 -0.00001 -0.00000 1.88749 A17 1.90087 0.00000 -0.00000 0.00000 0.00000 1.90087 A18 1.95812 0.00000 0.00000 -0.00000 0.00000 1.95813 A19 1.87549 -0.00000 -0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 -0.00000 -0.00000 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0.00380 D91 0.00142 0.00000 -0.00001 0.00000 -0.00001 0.00142 D92 -3.13789 -0.00000 -0.00002 -0.00000 -0.00002 -3.13792 D93 3.14054 0.00000 0.00001 0.00000 0.00001 3.14055 D94 -0.00056 -0.00000 0.00001 -0.00000 0.00001 -0.00055 D95 -0.00093 0.00000 0.00001 0.00000 0.00001 -0.00092 D96 3.14115 -0.00000 0.00001 -0.00000 0.00001 3.14116 D97 -0.00098 -0.00000 0.00000 -0.00000 0.00000 -0.00098 D98 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D99 3.13837 0.00000 0.00002 0.00000 0.00002 3.13839 D100 -0.00202 0.00000 0.00001 0.00000 0.00001 -0.00201 D101 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D102 -3.14078 0.00000 -0.00000 0.00000 -0.00000 -3.14078 D103 3.14043 0.00000 0.00001 0.00000 0.00001 3.14044 D104 -0.00038 0.00000 0.00000 0.00000 0.00001 -0.00037 D105 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D106 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D107 3.14126 -0.00000 -0.00000 0.00000 0.00000 3.14127 D108 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 D109 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D112 0.00005 0.00000 -0.00000 0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000578 0.000006 NO RMS Displacement 0.000104 0.000004 NO Predicted change in Energy=-2.356346D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681330 5.296145 7.291124 2 9 0 -1.137529 7.905025 3.756120 3 9 0 3.818368 9.714349 3.895191 4 8 0 3.133396 5.687216 4.876703 5 1 0 3.391159 5.429042 3.965733 6 7 0 5.358889 7.366264 0.981256 7 7 0 4.540835 5.973072 2.545052 8 7 0 5.011683 7.104857 3.122686 9 7 0 2.004546 7.550151 8.468182 10 7 0 -0.402215 9.353910 15.460043 11 6 0 4.769169 6.181525 1.262323 12 6 0 5.489037 7.920803 2.171440 13 6 0 4.924411 7.275530 4.563127 14 6 0 3.515675 7.001725 5.052190 15 6 0 2.372613 8.051823 4.905957 16 6 0 1.032756 7.532434 4.538612 17 6 0 0.076647 8.366361 4.096365 18 6 0 0.271838 9.798996 4.214826 19 6 0 1.548654 10.216421 4.189307 20 6 0 2.585985 9.405630 4.365758 21 6 0 3.013385 7.630607 6.283463 22 6 0 2.262681 6.939591 7.351487 23 6 0 1.047609 5.496013 8.873030 24 6 0 1.313236 6.747722 9.348470 25 6 0 0.937735 7.291095 10.666801 26 6 0 0.270484 6.511192 11.617381 27 6 0 -0.076370 7.036769 12.849114 28 6 0 0.242499 8.363437 13.153813 29 6 0 0.909746 9.151784 12.212992 30 6 0 1.251826 8.616339 10.983074 31 6 0 -0.114367 8.912074 14.430061 32 1 0 4.500624 5.453265 0.510679 33 1 0 5.907878 8.892264 2.387991 34 1 0 0.829468 6.475471 4.642550 35 1 0 -0.577652 10.416230 4.500430 36 1 0 3.614088 8.436811 6.690997 37 1 0 0.524730 4.685905 9.358399 38 1 0 0.017921 5.479841 11.399613 39 1 0 -0.593042 6.424990 13.579470 40 1 0 1.156631 10.180309 12.449780 41 1 0 1.768554 9.220231 10.247978 42 1 0 5.254252 8.281112 4.805025 43 1 0 5.585839 6.551667 5.046408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220007 0.000000 3 F 5.968235 5.277680 0.000000 4 O 2.844445 4.941172 4.201232 0.000000 5 H 3.741577 5.165602 4.307128 0.981306 0.000000 6 N 7.591065 7.084743 4.046941 4.790253 4.065944 7 N 5.582133 6.119064 4.042523 2.738466 1.906846 8 N 5.633700 6.233323 2.971568 2.935003 2.478948 9 N 2.563294 5.674690 5.374566 4.200423 5.166609 10 N 9.356166 11.816165 12.316210 11.745308 12.724520 11 C 6.831185 6.639168 4.507423 3.997979 3.126271 12 C 6.899175 6.813430 2.996541 4.225683 3.718797 13 C 4.677340 6.147735 2.759948 2.414292 2.473310 14 C 3.359561 4.914067 2.964558 1.380169 1.915522 15 C 3.709536 3.696589 2.424015 2.484153 2.966554 16 C 3.605268 2.336933 3.596440 2.816349 3.211622 17 C 4.712507 1.342692 3.982213 4.138896 4.430677 18 C 5.632578 2.404964 3.561910 5.053051 5.374822 19 C 5.817903 3.570123 2.343114 4.847434 5.134570 20 C 5.124845 4.060546 1.354809 3.793063 4.076957 21 C 2.870447 4.867531 3.270141 2.402113 3.218925 22 C 1.744284 5.041840 4.697385 2.907086 3.875378 23 C 1.715802 6.063080 7.088749 4.511951 5.438591 24 C 2.544649 6.214498 6.694388 4.943113 5.918660 25 C 3.990984 7.241626 7.747575 6.396764 7.375015 26 C 4.709917 8.107077 9.081845 7.369664 8.334109 27 C 6.083628 9.195785 10.124779 8.699611 9.670729 28 C 6.771236 9.509535 10.016681 9.166788 10.146208 29 C 6.299689 8.790019 8.829631 8.412431 9.382617 30 C 4.983839 7.644858 7.617798 7.029071 7.998667 31 C 8.201457 10.770053 11.273577 10.593127 11.572484 32 H 7.344899 6.952178 5.484272 4.581070 3.628898 33 H 7.405167 7.244597 2.704354 4.915666 4.562571 34 H 3.021825 2.588138 4.470168 2.446274 2.848746 35 H 6.253498 2.678360 4.492654 6.023041 6.396046 36 H 3.736240 5.610184 3.080644 3.329114 4.064903 37 H 2.446169 6.671685 8.122805 5.281417 6.152196 38 H 4.436254 8.101825 9.417580 7.231704 8.163570 39 H 6.781619 9.949130 11.138478 9.495726 10.454172 40 H 7.123348 9.274686 8.971229 9.024798 9.977309 41 H 4.914167 7.233208 6.693563 6.572334 7.514822 42 H 5.277925 6.488182 2.223450 3.351337 3.508537 43 H 4.675498 6.978546 3.801554 2.605869 2.691610 6 7 8 9 10 6 N 0.000000 7 N 2.248478 0.000000 8 N 2.185087 1.355099 0.000000 9 N 8.206065 6.633507 6.149431 0.000000 10 N 15.709116 14.235898 13.659389 7.611317 0.000000 11 C 1.352913 1.319463 2.091006 7.838411 15.439640 12 C 1.319467 2.198255 1.341082 7.206110 14.606423 13 C 3.609266 2.432314 1.453140 4.883697 12.305909 14 C 4.483618 2.897381 2.443698 3.775353 11.366883 15 C 4.979068 3.820506 3.322875 3.616158 10.990169 16 C 5.603376 4.325796 4.244942 4.047989 11.164881 17 C 6.213387 5.297488 5.185945 4.847245 11.416555 18 C 6.500173 5.970776 5.560331 5.113767 11.274189 19 C 5.738718 5.446350 4.776200 5.062175 11.470802 20 C 4.827304 4.349582 3.566903 4.539907 11.489785 21 C 5.803849 4.365346 3.776258 2.407743 9.942118 22 C 7.095661 5.406105 5.046493 1.298624 8.870134 23 C 9.185047 7.243861 7.167198 2.301981 7.770076 24 C 9.314515 7.569939 7.250273 1.377211 6.861946 25 C 10.647161 8.982334 8.575862 2.457462 5.387563 26 C 11.821597 10.041545 9.746346 3.742173 4.826968 27 C 13.057437 11.341240 10.977082 4.877123 3.506033 28 C 13.241713 11.693389 11.178223 5.071625 2.591406 29 C 12.212079 10.805466 10.180839 4.217513 3.507910 30 C 10.884255 9.434228 8.843461 2.833377 4.829401 31 C 14.601932 13.098171 12.545882 6.472142 1.157124 32 H 2.148866 2.100116 3.132334 8.599372 16.209143 33 H 2.146851 3.227252 2.130203 7.348878 14.522704 34 H 5.891879 4.292569 4.494111 4.143816 11.261465 35 H 7.545157 7.054365 6.641087 5.534005 11.012375 36 H 6.065603 4.910980 4.057119 2.556400 9.688546 37 H 10.036431 8.012965 8.054080 3.344585 7.738188 38 H 11.858613 9.955063 9.802340 4.101969 5.627789 39 H 13.965188 12.178641 11.883581 5.842834 3.485906 40 H 12.534148 11.280838 10.550570 4.846628 3.489215 41 H 10.109393 8.807079 8.109407 2.452046 5.647630 42 H 3.933079 3.308094 2.067046 4.951122 12.110983 43 H 4.152172 2.771928 2.082398 5.052838 12.335037 11 12 13 14 15 11 C 0.000000 12 C 2.090405 0.000000 13 C 3.480841 2.540736 0.000000 14 C 4.075177 3.610758 1.516143 0.000000 15 C 4.745268 4.148114 2.689208 1.559065 0.000000 16 C 5.149739 5.060906 3.900203 2.590425 1.483214 17 C 5.901277 5.761755 4.990852 3.821354 2.454757 18 C 6.483005 5.909500 5.304303 4.364445 2.818426 19 C 5.934588 4.986809 4.492697 3.866266 2.424455 20 C 4.979202 3.930324 3.169309 2.667259 1.473138 21 C 5.513118 4.808513 2.595700 1.470994 1.576558 22 C 6.628353 6.181022 3.869447 2.619279 2.688822 23 C 8.499577 8.397452 6.063955 4.791382 4.901579 24 C 8.811914 8.385892 6.018196 4.834593 4.749619 25 C 10.215441 9.658262 7.290314 6.184931 5.985391 26 C 11.294869 10.883294 8.485620 7.339865 7.199701 27 C 12.588265 12.073441 9.681033 8.584640 8.373863 28 C 12.909648 12.179269 9.843970 8.843316 8.524178 29 C 11.984771 11.104863 8.840719 7.917747 7.532772 30 C 10.620406 9.802173 7.516740 6.550372 6.205335 31 C 14.307137 13.514974 11.199284 10.235776 9.880975 32 H 1.080485 3.134299 4.463471 4.898282 5.531673 33 H 3.148316 1.079842 2.883098 4.049041 4.420927 34 H 5.199383 5.468724 4.173124 2.767753 2.221613 35 H 7.550269 6.961039 6.335663 5.358975 3.802490 36 H 5.990912 4.920171 2.755604 2.180561 2.208131 37 H 9.262753 9.314574 7.004141 5.731685 5.879483 38 H 11.217458 11.002298 8.604400 7.405417 7.370701 39 H 13.435948 13.014310 10.604723 9.483074 9.309754 40 H 12.417725 11.380657 9.210495 8.390043 7.932107 41 H 9.948840 8.986710 6.786666 5.913579 5.501568 42 H 4.146602 2.668466 1.085590 2.172688 2.892508 43 H 3.888863 3.185803 1.093172 2.118529 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343563 0.000000 18 C 2.412703 1.450715 0.000000 19 C 2.755350 2.366044 1.343560 0.000000 20 C 2.439521 2.729364 2.352189 1.328372 0.000000 21 C 2.641408 3.734858 4.061681 3.635569 2.647824 22 C 3.126730 4.172558 4.688101 4.609429 3.885930 23 C 4.788989 5.656695 6.388767 6.668626 6.161754 24 C 4.881514 5.633272 6.062102 6.221276 5.788937 25 C 6.133675 6.713293 6.954205 7.133631 6.847710 26 C 7.192563 7.748865 8.099844 8.398733 8.144037 27 C 8.398826 8.854481 9.072049 9.367131 9.201465 28 C 8.691189 9.058967 9.053573 9.246728 9.154671 29 C 7.844332 8.196986 8.049626 8.119187 8.028281 30 C 6.538649 6.990729 6.940333 6.985960 6.796457 31 C 10.052864 10.349859 10.260936 10.456578 10.431956 32 H 5.707302 6.396471 7.105541 6.703289 5.843686 33 H 5.499193 6.099047 5.993700 4.899078 3.900011 34 H 1.081341 2.107255 3.397016 3.836322 3.427506 35 H 3.303203 2.189369 1.088201 2.158216 3.323860 36 H 3.480508 4.387547 4.376940 3.700201 2.720725 37 H 5.620602 6.437045 7.256997 7.639015 7.172939 38 H 7.233005 7.853208 8.386938 8.761669 8.454696 39 H 9.252392 9.702922 9.991421 10.350700 10.192297 40 H 8.343450 8.616050 8.291123 8.269849 8.245883 41 H 5.998909 6.436924 6.242920 6.143960 5.941639 42 H 4.295640 5.226572 5.241827 4.225634 2.928676 43 H 4.685117 5.877661 6.282935 5.519412 4.196131 21 22 23 24 25 21 C 0.000000 22 C 1.477070 0.000000 23 C 3.889297 2.423925 0.000000 24 C 3.614452 2.219505 1.365055 0.000000 25 C 4.861815 3.587526 2.540080 1.474534 0.000000 26 C 6.101416 4.727602 3.027535 2.508233 1.398955 27 C 7.280591 5.975324 4.409818 3.777440 2.419831 28 C 7.444230 6.306779 5.214923 4.270556 2.796158 29 C 6.472912 5.509851 4.953687 3.761357 2.419432 30 C 5.114792 4.125740 3.772324 2.483432 1.398197 31 C 8.819980 7.723164 6.625726 5.704826 4.230439 32 H 6.346474 7.349436 9.047323 9.483755 10.918727 33 H 5.014436 6.460394 8.787063 8.611509 9.787991 34 H 2.965878 3.099653 4.347861 4.738548 6.080178 35 H 4.882054 5.318179 6.780091 6.366860 7.077216 36 H 1.084846 2.122314 4.471731 3.899886 4.927733 37 H 4.931522 3.482424 1.079473 2.207471 2.944403 38 H 6.306631 4.853570 2.728395 2.737252 2.159563 39 H 8.227487 6.870789 5.070040 4.651818 3.402508 40 H 6.926180 6.141513 5.894714 4.628747 3.402129 41 H 4.449032 3.719561 4.034853 2.670155 2.141783 42 H 2.762321 4.151342 6.480840 6.206915 7.346623 43 H 3.051546 4.062912 6.029343 6.066409 7.330787 26 27 28 29 30 26 C 0.000000 27 C 1.383367 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418753 1.397088 0.000000 30 C 2.407701 2.782311 2.407241 1.384348 0.000000 31 C 3.717999 2.453081 1.434282 2.453908 3.719633 32 H 11.931979 13.254936 13.654654 12.787399 11.411870 33 H 11.073904 12.193818 12.176991 11.026302 9.779080 34 H 6.997286 8.275463 8.737880 8.029987 6.705516 35 H 8.162085 9.020674 8.931273 7.955802 6.972178 36 H 6.257552 7.314507 7.289787 6.190080 4.902493 37 H 2.915358 4.251232 5.292359 5.314228 4.314691 38 H 1.083926 2.129311 3.382717 3.865243 3.396122 39 H 2.145438 1.083810 2.153344 3.400153 3.866112 40 H 3.865302 3.400236 2.152284 1.083921 2.146227 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624311 9.729917 9.737901 8.631963 7.368858 43 H 8.451764 9.652883 9.877440 8.943511 7.634824 31 32 33 34 35 31 C 0.000000 32 H 15.066874 0.000000 33 H 13.464000 4.163097 0.000000 34 H 10.130313 5.620911 6.059222 0.000000 35 H 10.053591 8.144816 6.989061 4.186856 0.000000 36 H 8.603509 6.919813 4.897425 3.974557 5.127121 37 H 6.632549 9.730299 9.760038 5.053182 7.592874 38 H 4.580539 11.775577 11.293607 6.878066 8.504197 39 H 2.671745 14.059978 13.175683 9.049565 9.917621 40 H 2.673083 13.269113 11.201474 8.647873 8.139751 41 H 4.596757 10.792091 8.889374 6.311609 6.322136 42 H 11.039090 5.196737 2.577361 4.781783 6.217926 43 H 11.230174 4.791348 3.556583 4.774094 7.295311 36 37 38 39 40 36 H 0.000000 37 H 5.543326 0.000000 38 H 6.621718 2.248054 0.000000 39 H 8.318560 4.700135 2.453234 0.000000 40 H 6.499420 6.335962 4.949132 4.294180 0.000000 41 H 4.083119 4.785244 4.287364 4.948671 2.478736 42 H 2.504250 7.485126 8.874394 10.706396 8.879174 43 H 3.185316 6.905734 8.515500 10.536022 9.359212 41 42 43 41 H 0.000000 42 H 6.531291 0.000000 43 H 6.982065 1.777413 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185730 0.0636832 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3573541072 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000177 -0.000123 0.000083 Rot= 1.000000 0.000003 -0.000001 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3183. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3339 3232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3183. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 3339 3232. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 5 cycles NFock= 5 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 -0.000000183 0.000000559 -0.000000492 2 9 0.000001547 0.000002177 0.000000083 3 9 0.000001831 -0.000000273 0.000000006 4 8 -0.000000617 0.000000971 0.000001725 5 1 0.000000072 -0.000000732 -0.000002538 6 7 -0.000000328 -0.000001339 0.000002182 7 7 -0.000000521 -0.000000932 0.000000567 8 7 -0.000000027 -0.000001006 0.000001562 9 7 0.000000095 -0.000000058 -0.000000370 10 7 -0.000000743 0.000001208 0.000002147 11 6 0.000000858 0.000001303 -0.000001585 12 6 0.000000931 -0.000000197 -0.000001993 13 6 0.000000197 -0.000000494 -0.000000053 14 6 -0.000000256 -0.000002265 0.000000153 15 6 0.000000303 0.000001382 0.000002073 16 6 0.000001010 -0.000000425 -0.000000128 17 6 -0.000000899 0.000000477 -0.000000717 18 6 0.000001197 0.000002140 -0.000000156 19 6 0.000000700 -0.000001943 0.000001034 20 6 0.000000051 0.000001229 -0.000000519 21 6 -0.000000211 0.000000863 -0.000001514 22 6 -0.000000921 -0.000000325 0.000000518 23 6 -0.000001538 -0.000000514 0.000000241 24 6 -0.000000350 0.000000019 -0.000000340 25 6 -0.000000517 -0.000000641 -0.000000293 26 6 -0.000001350 0.000000236 0.000000865 27 6 -0.000000363 -0.000000345 -0.000001301 28 6 0.000000012 0.000000903 -0.000000278 29 6 -0.000000063 -0.000001336 -0.000000572 30 6 0.000000453 0.000001540 0.000000719 31 6 0.000000436 -0.000001422 -0.000002056 32 1 -0.000000274 -0.000000242 0.000000333 33 1 0.000000950 -0.000000885 0.000000261 34 1 -0.000000370 0.000000911 0.000000034 35 1 0.000001005 0.000001019 -0.000000044 36 1 0.000000366 -0.000000789 0.000000479 37 1 -0.000001123 0.000000571 -0.000000326 38 1 -0.000000989 0.000000396 -0.000000434 39 1 -0.000000934 0.000000224 -0.000000241 40 1 0.000000421 0.000000011 0.000000168 41 1 0.000000092 -0.000000354 0.000000227 42 1 0.000000557 -0.000000803 0.000000192 43 1 -0.000000507 -0.000000819 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002538 RMS 0.000000948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002558 RMS 0.000000404 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= -2.06D-10 DEPred=-2.36D-10 R= 8.72D-01 Trust test= 8.72D-01 RLast= 4.15D-04 DXMaxT set to 2.33D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00099 0.00287 0.00299 0.00927 0.01100 Eigenvalues --- 0.01329 0.01464 0.01547 0.01697 0.01803 Eigenvalues --- 0.01879 0.01893 0.01972 0.02078 0.02095 Eigenvalues --- 0.02119 0.02170 0.02183 0.02205 0.02212 Eigenvalues --- 0.02229 0.02235 0.02242 0.02317 0.02402 Eigenvalues --- 0.02422 0.02447 0.02534 0.02557 0.02620 Eigenvalues --- 0.02985 0.03727 0.04783 0.05340 0.05612 Eigenvalues --- 0.05776 0.05863 0.06341 0.06695 0.07378 Eigenvalues --- 0.08315 0.08674 0.09282 0.10436 0.12951 Eigenvalues --- 0.13100 0.15148 0.15804 0.15989 0.15993 Eigenvalues --- 0.16001 0.16003 0.16011 0.16042 0.16066 Eigenvalues --- 0.16630 0.17234 0.17939 0.20404 0.21241 Eigenvalues --- 0.22042 0.22571 0.22712 0.22984 0.23644 Eigenvalues --- 0.23977 0.24055 0.24391 0.24576 0.24992 Eigenvalues --- 0.25078 0.25806 0.25886 0.26085 0.27719 Eigenvalues --- 0.29524 0.30146 0.30878 0.31730 0.33081 Eigenvalues --- 0.33286 0.33984 0.34380 0.34997 0.35116 Eigenvalues --- 0.35294 0.35354 0.35376 0.35456 0.35475 Eigenvalues --- 0.35526 0.35638 0.35737 0.35839 0.35858 Eigenvalues --- 0.35981 0.36176 0.36609 0.40659 0.42218 Eigenvalues --- 0.42744 0.43480 0.46037 0.46157 0.46727 Eigenvalues --- 0.47024 0.47625 0.48348 0.49333 0.50499 Eigenvalues --- 0.50971 0.51485 0.52429 0.53146 0.53382 Eigenvalues --- 0.54883 0.56698 0.56838 0.58771 0.60836 Eigenvalues --- 0.64867 0.66761 1.37346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-8.44669997D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80702 0.19298 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 -0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85440 0.00000 -0.00000 0.00001 0.00000 1.85440 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55664 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49342 0.00000 -0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 0.00000 0.00000 2.74604 R13 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0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -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 0.000279 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-8.364291D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681342 5.296138 7.291132 2 9 0 -1.137516 7.905064 3.756115 3 9 0 3.818400 9.714342 3.895208 4 8 0 3.133376 5.687215 4.876695 5 1 0 3.391126 5.429047 3.965717 6 7 0 5.358887 7.366260 0.981254 7 7 0 4.540792 5.973079 2.545037 8 7 0 5.011678 7.104841 3.122682 9 7 0 2.004545 7.550148 8.468185 10 7 0 -0.402245 9.353918 15.460032 11 6 0 4.769129 6.181539 1.262309 12 6 0 5.489057 7.920782 2.171444 13 6 0 4.924412 7.275505 4.563125 14 6 0 3.515673 7.001717 5.052190 15 6 0 2.372620 8.051835 4.905974 16 6 0 1.032759 7.532458 4.538627 17 6 0 0.076662 8.366391 4.096363 18 6 0 0.271866 9.799024 4.214811 19 6 0 1.548686 10.216433 4.189302 20 6 0 2.586010 9.405637 4.365768 21 6 0 3.013395 7.630600 6.283468 22 6 0 2.262685 6.939587 7.351492 23 6 0 1.047621 5.496004 8.873039 24 6 0 1.313240 6.747716 9.348475 25 6 0 0.937734 7.291091 10.666804 26 6 0 0.270553 6.511164 11.617413 27 6 0 -0.076308 7.036741 12.849142 28 6 0 0.242483 8.363435 13.153810 29 6 0 0.909660 9.151807 12.212960 30 6 0 1.251750 8.616362 10.983045 31 6 0 -0.114391 8.912074 14.430055 32 1 0 4.500557 5.453296 0.510659 33 1 0 5.907934 8.892226 2.388001 34 1 0 0.829456 6.475500 4.642579 35 1 0 -0.577620 10.416270 4.500402 36 1 0 3.614114 8.436790 6.691006 37 1 0 0.524742 4.685896 9.358408 38 1 0 0.018057 5.479791 11.399671 39 1 0 -0.592923 6.424942 13.579522 40 1 0 1.156483 10.180353 12.449722 41 1 0 1.768424 9.220272 10.247927 42 1 0 5.254270 8.281080 4.805028 43 1 0 5.585827 6.551629 5.046402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220038 0.000000 3 F 5.968236 5.277683 0.000000 4 O 2.844442 4.941160 4.201229 0.000000 5 H 3.741579 5.165577 4.307120 0.981308 0.000000 6 N 7.591067 7.084731 4.046940 4.790256 4.065944 7 N 5.582125 6.119024 4.042507 2.738460 1.906839 8 N 5.633695 6.233312 2.971566 2.935003 2.478948 9 N 2.563294 5.674691 5.374562 4.200426 5.166613 10 N 9.356166 11.816152 12.316204 11.745312 12.724525 11 C 6.831184 6.639131 4.507410 3.997978 3.126268 12 C 6.899178 6.813435 2.996551 4.225688 3.718800 13 C 4.677330 6.147729 2.759946 2.414291 2.473311 14 C 3.359557 4.914062 2.964555 1.380168 1.915522 15 C 3.709543 3.696589 2.424016 2.484156 2.966556 16 C 3.605283 2.336933 3.596443 2.816345 3.211612 17 C 4.712536 1.342691 3.982215 4.138888 4.430657 18 C 5.632615 2.404962 3.561912 5.053048 5.374805 19 C 5.817925 3.570121 2.343114 4.847428 5.134553 20 C 5.124857 4.060547 1.354809 3.793061 4.076949 21 C 2.870446 4.867536 3.270137 2.402114 3.218927 22 C 1.744284 5.041849 4.697384 2.907087 3.875381 23 C 1.715803 6.063110 7.088751 4.511952 5.438595 24 C 2.544649 6.214510 6.694386 4.943114 5.918664 25 C 3.990983 7.241632 7.747572 6.396766 7.375019 26 C 4.709917 8.107133 9.081850 7.369662 8.334110 27 C 6.083626 9.195830 10.124783 8.699609 9.670730 28 C 6.771234 9.509530 10.016677 9.166790 10.146213 29 C 6.299688 8.789967 8.829621 8.412437 9.382624 30 C 4.983839 7.644805 7.617787 7.029077 7.998675 31 C 8.201455 10.770044 11.273574 10.593130 11.572489 32 H 7.344895 6.952124 5.484253 4.581067 3.628891 33 H 7.405175 7.244625 2.704386 4.915675 4.562578 34 H 3.021826 2.588136 4.470173 2.446273 2.848747 35 H 6.253545 2.678358 4.492655 6.023043 6.396032 36 H 3.736235 5.610196 3.080642 3.329113 4.064903 37 H 2.446171 6.671719 8.122808 5.281417 6.152199 38 H 4.436253 8.101929 9.417589 7.231698 8.163568 39 H 6.781617 9.949204 11.138485 9.495723 10.454171 40 H 7.123348 9.274598 8.971214 9.024807 9.977318 41 H 4.914168 7.233110 6.693545 6.572345 7.514833 42 H 5.277917 6.488184 2.223451 3.351337 3.508538 43 H 4.675476 6.978536 3.801553 2.605865 2.691613 6 7 8 9 10 6 N 0.000000 7 N 2.248477 0.000000 8 N 2.185087 1.355099 0.000000 9 N 8.206068 6.633504 6.149435 0.000000 10 N 15.709119 14.235897 13.659397 7.611317 0.000000 11 C 1.352911 1.319464 2.091005 7.838409 15.439638 12 C 1.319466 2.198255 1.341083 7.206118 14.606433 13 C 3.609266 2.432315 1.453141 4.883702 12.305919 14 C 4.483621 2.897375 2.443700 3.775354 11.366886 15 C 4.979079 3.820500 3.322884 3.616146 10.990151 16 C 5.603383 4.325778 4.244944 4.047975 11.164857 17 C 6.213378 5.297453 5.185937 4.847248 11.416546 18 C 6.500155 5.970739 5.560323 5.113786 11.274197 19 C 5.738700 5.446316 4.776190 5.062186 11.470807 20 C 4.827301 4.349562 3.566902 4.539908 11.489779 21 C 5.803851 4.365340 3.776259 2.407745 9.942119 22 C 7.095664 5.406100 5.046495 1.298624 8.870133 23 C 9.185050 7.243857 7.167198 2.301982 7.770076 24 C 9.314518 7.569935 7.250275 1.377211 6.861946 25 C 10.647165 8.982331 8.575866 2.457462 5.387563 26 C 11.821599 10.041537 9.746341 3.742172 4.826969 27 C 13.057438 11.341233 10.977079 4.877122 3.506036 28 C 13.241717 11.693388 11.178229 5.071625 2.591407 29 C 12.212085 10.805469 10.180854 4.217514 3.507908 30 C 10.884262 9.434231 8.843476 2.833379 4.829399 31 C 14.601937 13.098171 12.545891 6.472143 1.157125 32 H 2.148865 2.100116 3.132333 8.599365 16.209135 33 H 2.146849 3.227252 2.130205 7.348895 14.522724 34 H 5.891901 4.292566 4.494123 4.143786 11.261423 35 H 7.545136 7.054328 6.641079 5.534034 11.012394 36 H 6.065602 4.910973 4.057118 2.556406 9.688554 37 H 10.036435 8.012960 8.054078 3.344586 7.738187 38 H 11.858611 9.955049 9.802326 4.101966 5.627792 39 H 13.965188 12.178632 11.883574 5.842833 3.485911 40 H 12.534157 11.280846 10.550592 4.846630 3.489210 41 H 10.109403 8.807088 8.109431 2.452050 5.647628 42 H 3.933077 3.308093 2.067046 4.951130 12.110997 43 H 4.152174 2.771939 2.082400 5.052843 12.335053 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540737 0.000000 14 C 4.075174 3.610766 1.516143 0.000000 15 C 4.745267 4.148133 2.689214 1.559069 0.000000 16 C 5.149728 5.060923 3.900203 2.590423 1.483214 17 C 5.901244 5.761761 4.990849 3.821352 2.454758 18 C 6.482965 5.909503 5.304305 4.364449 2.818429 19 C 5.934552 4.986811 4.492696 3.866266 2.424453 20 C 4.979184 3.930335 3.169311 2.667261 1.473139 21 C 5.513114 4.808519 2.595700 1.470994 1.576554 22 C 6.628352 6.181029 3.869447 2.619280 2.688817 23 C 8.499577 8.397457 6.063951 4.791382 4.901581 24 C 8.811913 8.385899 6.018197 4.834593 4.749613 25 C 10.215440 9.658270 7.290318 6.184932 5.985381 26 C 11.294866 10.883296 8.485611 7.339863 7.199705 27 C 12.588262 12.073444 9.681027 8.584638 8.373863 28 C 12.909647 12.179279 9.843979 8.843319 8.524164 29 C 11.984772 11.104879 8.840742 7.917753 7.532744 30 C 10.620406 9.802189 7.516762 6.550379 6.205307 31 C 14.307136 13.514986 11.199295 10.235779 9.880959 32 H 1.080485 3.134298 4.463471 4.898276 5.531665 33 H 3.148314 1.079842 2.883100 4.049055 4.420960 34 H 5.199391 5.468751 4.173127 2.767751 2.221613 35 H 7.550226 6.961040 6.335668 5.358982 3.802494 36 H 5.990907 4.920174 2.755602 2.180560 2.208129 37 H 9.262753 9.314578 7.004135 5.731684 5.879487 38 H 11.217453 11.002293 8.604375 7.405409 7.370718 39 H 13.435944 13.014310 10.604709 9.483070 9.309761 40 H 12.417727 11.380679 9.210529 8.390053 7.932069 41 H 9.948842 8.986733 6.786704 5.913590 5.501523 42 H 4.146600 2.668465 1.085590 2.172690 2.892516 43 H 3.888871 3.185801 1.093172 2.118526 3.548949 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412704 1.450714 0.000000 19 C 2.755346 2.366041 1.343559 0.000000 20 C 2.439522 2.729366 2.352192 1.328372 0.000000 21 C 2.641405 3.734865 4.061697 3.635579 2.647827 22 C 3.126727 4.172569 4.688124 4.609443 3.885935 23 C 4.788997 5.656723 6.388808 6.668651 6.161766 24 C 4.881508 5.633286 6.062131 6.221294 5.788942 25 C 6.133664 6.713301 6.954230 7.133647 6.847713 26 C 7.192580 7.748913 8.099909 8.398778 8.144057 27 C 8.398834 8.854519 9.072106 9.367170 9.201480 28 C 8.691170 9.058965 9.053589 9.246738 9.154670 29 C 7.844286 8.196945 8.049600 8.119167 8.028263 30 C 6.538603 6.990687 6.940306 6.985939 6.796437 31 C 10.052843 10.349854 10.260950 10.456587 10.431953 32 H 5.707282 6.396424 7.105486 6.703240 5.843659 33 H 5.499226 6.099076 5.993728 4.899107 3.900042 34 H 1.081341 2.107254 3.397014 3.836318 3.427508 35 H 3.303204 2.189369 1.088201 2.158216 3.323862 36 H 3.480508 4.387561 4.376967 3.700222 2.720733 37 H 5.620612 6.437075 7.257039 7.639042 7.172952 38 H 7.233048 7.853293 8.387038 8.761737 8.454729 39 H 9.252417 9.702983 9.991501 10.350755 10.192322 40 H 8.343386 8.615978 8.291063 8.269805 8.245850 41 H 5.998835 6.436840 6.242846 6.143905 5.941600 42 H 4.295644 5.226577 5.241837 4.225643 2.928683 43 H 4.685113 5.877655 6.282937 5.519413 4.196132 21 22 23 24 25 21 C 0.000000 22 C 1.477071 0.000000 23 C 3.889299 2.423926 0.000000 24 C 3.614453 2.219505 1.365055 0.000000 25 C 4.861816 3.587526 2.540079 1.474534 0.000000 26 C 6.101416 4.727601 3.027535 2.508233 1.398955 27 C 7.280591 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214921 4.270555 2.796157 29 C 6.472916 5.509852 4.953685 3.761357 2.419432 30 C 5.114796 4.125741 3.772323 2.483432 1.398197 31 C 8.819983 7.723164 6.625725 5.704826 4.230439 32 H 6.346466 7.349430 9.047320 9.483749 10.918721 33 H 5.014452 6.460409 8.787075 8.611523 9.788008 34 H 2.965867 3.099634 4.347850 4.738523 6.080148 35 H 4.882076 5.318211 6.780146 6.366902 7.077256 36 H 1.084846 2.122315 4.471731 3.899889 4.927738 37 H 4.931524 3.482424 1.079472 2.207472 2.944402 38 H 6.306628 4.853567 2.728394 2.737250 2.159563 39 H 8.227487 6.870787 5.070038 4.651817 3.402507 40 H 6.926185 6.141515 5.894712 4.628747 3.402129 41 H 4.449038 3.719564 4.034854 2.670157 2.141784 42 H 2.762323 4.151345 6.480838 6.206918 7.346629 43 H 3.051545 4.062909 6.029330 6.066407 7.330791 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931973 13.254929 13.654646 12.787391 11.411862 33 H 11.073913 12.193828 12.177011 11.026330 9.779107 34 H 6.997281 8.275450 8.737842 8.029926 6.705455 35 H 8.162174 9.020753 8.931302 7.955779 6.972153 36 H 6.257549 7.314506 7.289795 6.190097 4.902511 37 H 2.915358 4.251230 5.292357 5.314225 4.314690 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624304 9.729913 9.737912 8.631990 7.368885 43 H 8.451743 9.652868 9.877451 8.943547 7.634860 31 32 33 34 35 31 C 0.000000 32 H 15.066867 0.000000 33 H 13.464021 4.163095 0.000000 34 H 10.130273 5.620912 6.059260 0.000000 35 H 10.053616 8.144756 6.989088 4.186854 0.000000 36 H 8.603519 6.919805 4.897436 3.974548 5.127154 37 H 6.632547 9.730297 9.760049 5.053175 7.592932 38 H 4.580539 11.775572 11.293607 6.878088 8.504327 39 H 2.671745 14.059972 13.175689 9.049567 9.917729 40 H 2.673083 13.269104 11.201509 8.647796 8.139684 41 H 4.596757 10.792083 8.889410 6.311526 6.322055 42 H 11.039104 5.196735 2.577363 4.781787 6.217939 43 H 11.230189 4.791357 3.556578 4.774090 7.295317 36 37 38 39 40 36 H 0.000000 37 H 5.543326 0.000000 38 H 6.621707 2.248055 0.000000 39 H 8.318554 4.700134 2.453234 0.000000 40 H 6.499444 6.335959 4.949132 4.294179 0.000000 41 H 4.083149 4.785243 4.287365 4.948672 2.478735 42 H 2.504250 7.485122 8.874371 10.706384 8.879214 43 H 3.185312 6.905718 8.515453 10.535993 9.359267 41 42 43 41 H 0.000000 42 H 6.531336 0.000000 43 H 6.982127 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185735 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571662839 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000028 0.000028 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1043 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1772 1239. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 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 -0.000000424 -0.000000081 -0.000000181 2 9 0.000001209 0.000001911 -0.000000031 3 9 0.000001808 -0.000000326 -0.000000006 4 8 -0.000000166 0.000000296 -0.000000083 5 1 -0.000000422 -0.000000168 -0.000000642 6 7 0.000000049 -0.000000809 0.000001480 7 7 -0.000000278 -0.000000560 -0.000000282 8 7 0.000000132 -0.000000192 0.000001528 9 7 0.000000013 -0.000000029 -0.000000100 10 7 -0.000000540 0.000000593 0.000001433 11 6 0.000000125 -0.000000303 -0.000000759 12 6 0.000000751 -0.000000359 -0.000001060 13 6 0.000000154 -0.000000533 -0.000000138 14 6 -0.000000846 -0.000001228 0.000000265 15 6 0.000001156 0.000000674 0.000000794 16 6 0.000000470 0.000000437 -0.000000067 17 6 -0.000000665 -0.000000157 -0.000000466 18 6 0.000001572 0.000002211 0.000000108 19 6 0.000001056 -0.000000776 0.000000559 20 6 -0.000000416 0.000000457 0.000000019 21 6 -0.000000077 0.000000399 -0.000000982 22 6 -0.000000565 -0.000000067 0.000000364 23 6 -0.000001201 0.000000043 -0.000000500 24 6 -0.000000344 -0.000000060 0.000000031 25 6 -0.000000439 -0.000000254 -0.000000302 26 6 -0.000000799 0.000000152 -0.000000013 27 6 -0.000000671 0.000000079 -0.000000367 28 6 -0.000000270 0.000000283 0.000000126 29 6 0.000000076 -0.000000410 -0.000000071 30 6 0.000000065 0.000000432 0.000000233 31 6 0.000000353 -0.000000629 -0.000001731 32 1 -0.000000261 -0.000000281 0.000000117 33 1 0.000000829 -0.000000778 0.000000603 34 1 -0.000000288 0.000000700 -0.000000169 35 1 0.000000982 0.000000961 0.000000004 36 1 0.000000281 -0.000000611 0.000000493 37 1 -0.000001205 0.000000509 -0.000000325 38 1 -0.000001098 0.000000341 -0.000000429 39 1 -0.000000945 0.000000294 -0.000000347 40 1 0.000000439 -0.000000187 0.000000184 41 1 0.000000286 -0.000000297 0.000000137 42 1 0.000000387 -0.000000726 0.000000332 43 1 -0.000000274 -0.000000949 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002211 RMS 0.000000665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001634 RMS 0.000000231 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 25 DE= -1.13D-10 DEPred=-8.36D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.71D-04 DXMaxT set to 2.33D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00071 0.00277 0.00329 0.00922 0.01100 Eigenvalues --- 0.01322 0.01462 0.01562 0.01676 0.01803 Eigenvalues --- 0.01879 0.01896 0.01974 0.02079 0.02096 Eigenvalues --- 0.02119 0.02170 0.02180 0.02205 0.02211 Eigenvalues --- 0.02230 0.02236 0.02241 0.02307 0.02390 Eigenvalues --- 0.02424 0.02453 0.02534 0.02557 0.02618 Eigenvalues --- 0.02950 0.03749 0.04788 0.05451 0.05625 Eigenvalues --- 0.05748 0.05887 0.06386 0.06703 0.07396 Eigenvalues --- 0.08341 0.08654 0.09286 0.10420 0.12669 Eigenvalues --- 0.13113 0.15405 0.15799 0.15913 0.15992 Eigenvalues --- 0.16000 0.16003 0.16005 0.16030 0.16088 Eigenvalues --- 0.16553 0.17260 0.17932 0.20345 0.21153 Eigenvalues --- 0.22031 0.22673 0.22757 0.22974 0.23636 Eigenvalues --- 0.23948 0.24100 0.24364 0.24486 0.24992 Eigenvalues --- 0.25093 0.25632 0.25914 0.26135 0.27954 Eigenvalues --- 0.29438 0.30178 0.30733 0.31745 0.33025 Eigenvalues --- 0.33298 0.34079 0.34373 0.34996 0.35088 Eigenvalues --- 0.35294 0.35355 0.35388 0.35449 0.35475 Eigenvalues --- 0.35535 0.35638 0.35750 0.35843 0.35889 Eigenvalues --- 0.35984 0.36164 0.36856 0.40773 0.42193 Eigenvalues --- 0.42743 0.44169 0.45986 0.46065 0.46324 Eigenvalues --- 0.46865 0.47486 0.48355 0.49161 0.49770 Eigenvalues --- 0.50703 0.51155 0.51621 0.52590 0.53745 Eigenvalues --- 0.54975 0.56422 0.57440 0.58815 0.60866 Eigenvalues --- 0.64876 0.66882 1.36062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.11108921D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29143 0.70857 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 -0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85440 0.00000 -0.00000 0.00001 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 -0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 0.00000 -0.00000 2.74604 R13 2.45404 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-0.00000 -0.00087 D109 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.279625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681351 5.296140 7.291135 2 9 0 -1.137521 7.905033 3.756113 3 9 0 3.818380 9.714344 3.895191 4 8 0 3.133388 5.687219 4.876697 5 1 0 3.391143 5.429050 3.965720 6 7 0 5.358886 7.366261 0.981254 7 7 0 4.540806 5.973081 2.545045 8 7 0 5.011682 7.104852 3.122684 9 7 0 2.004544 7.550152 8.468185 10 7 0 -0.402231 9.353914 15.460039 11 6 0 4.769141 6.181536 1.262316 12 6 0 5.489052 7.920792 2.171440 13 6 0 4.924411 7.275523 4.563126 14 6 0 3.515674 7.001724 5.052191 15 6 0 2.372614 8.051833 4.905972 16 6 0 1.032757 7.532445 4.538626 17 6 0 0.076653 8.366369 4.096359 18 6 0 0.271847 9.799005 4.214803 19 6 0 1.548664 10.216420 4.189292 20 6 0 2.585995 9.405634 4.365759 21 6 0 3.013390 7.630608 6.283467 22 6 0 2.262685 6.939591 7.351492 23 6 0 1.047627 5.496005 8.873041 24 6 0 1.313241 6.747719 9.348475 25 6 0 0.937735 7.291093 10.666804 26 6 0 0.270501 6.511183 11.617390 27 6 0 -0.076357 7.036759 12.849121 28 6 0 0.242490 8.363434 13.153813 29 6 0 0.909718 9.151789 12.212986 30 6 0 1.251804 8.616346 10.983069 31 6 0 -0.114380 8.912071 14.430061 32 1 0 4.500576 5.453285 0.510671 33 1 0 5.907919 8.892241 2.387991 34 1 0 0.829461 6.475485 4.642582 35 1 0 -0.577643 10.416245 4.500394 36 1 0 3.614104 8.436802 6.691003 37 1 0 0.524755 4.685894 9.358413 38 1 0 0.017957 5.479827 11.399628 39 1 0 -0.593013 6.424974 13.579484 40 1 0 1.156583 10.180320 12.449766 41 1 0 1.768517 9.220243 10.247968 42 1 0 5.254261 8.281102 4.805025 43 1 0 5.585832 6.551654 5.046408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220033 0.000000 3 F 5.968238 5.277680 0.000000 4 O 2.844445 4.941161 4.201227 0.000000 5 H 3.741582 5.165581 4.307116 0.981309 0.000000 6 N 7.591064 7.084732 4.046935 4.790250 4.065936 7 N 5.582123 6.119030 4.042505 2.738456 1.906833 8 N 5.633695 6.233315 2.971563 2.935001 2.478944 9 N 2.563293 5.674692 5.374570 4.200428 5.166616 10 N 9.356166 11.816166 12.316216 11.745313 12.724527 11 C 6.831181 6.639136 4.507406 3.997973 3.126261 12 C 6.899178 6.813435 2.996546 4.225685 3.718795 13 C 4.677332 6.147730 2.759944 2.414291 2.473310 14 C 3.359558 4.914062 2.964555 1.380168 1.915523 15 C 3.709541 3.696590 2.424017 2.484156 2.966558 16 C 3.605279 2.336933 3.596442 2.816345 3.211615 17 C 4.712531 1.342691 3.982214 4.138888 4.430660 18 C 5.632611 2.404962 3.561912 5.053049 5.374807 19 C 5.817920 3.570118 2.343115 4.847426 5.134552 20 C 5.124856 4.060547 1.354810 3.793060 4.076949 21 C 2.870447 4.867535 3.270142 2.402116 3.218929 22 C 1.744284 5.041848 4.697389 2.907089 3.875384 23 C 1.715803 6.063105 7.088755 4.511954 5.438598 24 C 2.544649 6.214509 6.694393 4.943116 5.918667 25 C 3.990983 7.241634 7.747581 6.396768 7.375022 26 C 4.709917 8.107097 9.081853 7.369667 8.334115 27 C 6.083626 9.195802 10.124787 8.699613 9.670734 28 C 6.771235 9.509539 10.016688 9.166792 10.146215 29 C 6.299687 8.790010 8.829637 8.412436 9.382624 30 C 4.983840 7.644850 7.617803 7.029077 7.998675 31 C 8.201455 10.770056 11.273585 10.593131 11.572491 32 H 7.344890 6.952129 5.484249 4.581060 3.628883 33 H 7.405177 7.244623 2.704381 4.915674 4.562574 34 H 3.021821 2.588137 4.470172 2.446273 2.848751 35 H 6.253540 2.678358 4.492656 6.023043 6.396034 36 H 3.736235 5.610196 3.080651 3.329114 4.064904 37 H 2.446171 6.671715 8.122812 5.281420 6.152203 38 H 4.436253 8.101857 9.417587 7.231705 8.163575 39 H 6.781617 9.949155 11.138486 9.495728 10.454177 40 H 7.123348 9.274667 8.971235 9.024804 9.977317 41 H 4.914168 7.233188 6.693568 6.572342 7.514831 42 H 5.277919 6.488183 2.223451 3.351338 3.508538 43 H 4.675478 6.978537 3.801552 2.605865 2.691613 6 7 8 9 10 6 N 0.000000 7 N 2.248477 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206068 6.633503 6.149435 0.000000 10 N 15.709119 14.235895 13.659394 7.611317 0.000000 11 C 1.352911 1.319464 2.091006 7.838409 15.439637 12 C 1.319466 2.198256 1.341084 7.206120 14.606434 13 C 3.609266 2.432315 1.453140 4.883701 12.305915 14 C 4.483619 2.897375 2.443700 3.775355 11.366885 15 C 4.979080 3.820503 3.322885 3.616147 10.990155 16 C 5.603383 4.325782 4.244946 4.047977 11.164864 17 C 6.213379 5.297458 5.185940 4.847250 11.416558 18 C 6.500158 5.970745 5.560326 5.113788 11.274210 19 C 5.738702 5.446319 4.776191 5.062187 11.470817 20 C 4.827301 4.349564 3.566902 4.539912 11.489788 21 C 5.803851 4.365340 3.776259 2.407745 9.942119 22 C 7.095663 5.406099 5.046495 1.298624 8.870133 23 C 9.185049 7.243855 7.167198 2.301982 7.770076 24 C 9.314517 7.569934 7.250275 1.377211 6.861946 25 C 10.647164 8.982330 8.575866 2.457462 5.387563 26 C 11.821600 10.041539 9.746347 3.742173 4.826969 27 C 13.057439 11.341234 10.977083 4.877123 3.506037 28 C 13.241717 11.693386 11.178228 5.071625 2.591407 29 C 12.212084 10.805464 10.180847 4.217513 3.507908 30 C 10.884261 9.434226 8.843469 2.833378 4.829399 31 C 14.601937 13.098168 12.545888 6.472142 1.157125 32 H 2.148865 2.100115 3.132333 8.599363 16.209134 33 H 2.146849 3.227253 2.130206 7.348898 14.522726 34 H 5.891901 4.292570 4.494125 4.143786 11.261429 35 H 7.545140 7.054334 6.641082 5.534035 11.012408 36 H 6.065604 4.910974 4.057119 2.556404 9.688551 37 H 10.036433 8.012958 8.054079 3.344586 7.738188 38 H 11.858612 9.955055 9.802337 4.101968 5.627792 39 H 13.965189 12.178635 11.883581 5.842834 3.485911 40 H 12.534155 11.280839 10.550581 4.846629 3.489210 41 H 10.109400 8.807080 8.109418 2.452048 5.647627 42 H 3.933077 3.308094 2.067046 4.951130 12.110993 43 H 4.152175 2.771938 2.082400 5.052839 12.335043 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540738 0.000000 14 C 4.075173 3.610766 1.516144 0.000000 15 C 4.745269 4.148134 2.689214 1.559069 0.000000 16 C 5.149731 5.060923 3.900203 2.590423 1.483214 17 C 5.901249 5.761762 4.990849 3.821352 2.454759 18 C 6.482971 5.909505 5.304305 4.364449 2.818430 19 C 5.934555 4.986811 4.492694 3.866264 2.424451 20 C 4.979186 3.930335 3.169309 2.667260 1.473139 21 C 5.513114 4.808521 2.595700 1.470994 1.576552 22 C 6.628351 6.181030 3.869447 2.619280 2.688817 23 C 8.499574 8.397458 6.063952 4.791382 4.901580 24 C 8.811911 8.385901 6.018197 4.834593 4.749613 25 C 10.215439 9.658272 7.290317 6.184932 5.985382 26 C 11.294866 10.883301 8.485620 7.339866 7.199696 27 C 12.588261 12.073449 9.681034 8.584640 8.373856 28 C 12.909646 12.179280 9.843976 8.843318 8.524167 29 C 11.984770 11.104877 8.840729 7.917750 7.532756 30 C 10.620405 9.802187 7.516749 6.550376 6.205320 31 C 14.307135 13.514987 11.199291 10.235779 9.880963 32 H 1.080485 3.134299 4.463471 4.898275 5.531667 33 H 3.148314 1.079842 2.883102 4.049056 4.420961 34 H 5.199393 5.468751 4.173127 2.767751 2.221614 35 H 7.550232 6.961042 6.335667 5.358981 3.802494 36 H 5.990908 4.920178 2.755601 2.180560 2.208129 37 H 9.262750 9.314579 7.004137 5.731685 5.879487 38 H 11.217453 11.002302 8.604394 7.405415 7.370699 39 H 13.435944 13.014317 10.604722 9.483073 9.309749 40 H 12.417725 11.380674 9.210509 8.390048 7.932088 41 H 9.948840 8.986726 6.786681 5.913585 5.501548 42 H 4.146601 2.668467 1.085590 2.172690 2.892515 43 H 3.888871 3.185803 1.093172 2.118526 3.548948 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412704 1.450715 0.000000 19 C 2.755344 2.366039 1.343559 0.000000 20 C 2.439522 2.729367 2.352192 1.328371 0.000000 21 C 2.641404 3.734864 4.061696 3.635577 2.647828 22 C 3.126726 4.172568 4.688124 4.609441 3.885937 23 C 4.788994 5.656719 6.388804 6.668648 6.161767 24 C 4.881507 5.633285 6.062131 6.221293 5.788945 25 C 6.133665 6.713302 6.954232 7.133648 6.847716 26 C 7.192559 7.748884 8.099881 8.398758 8.144048 27 C 8.398819 8.854497 9.072083 9.367155 9.201474 28 C 8.691175 9.058973 9.053597 9.246745 9.154676 29 C 7.844310 8.196981 8.049639 8.119197 8.028282 30 C 6.538629 6.990725 6.940347 6.985970 6.796458 31 C 10.052849 10.349863 10.260960 10.456596 10.431961 32 H 5.707284 6.396429 7.105492 6.703245 5.843662 33 H 5.499226 6.099076 5.993728 4.899106 3.900041 34 H 1.081341 2.107254 3.397015 3.836316 3.427508 35 H 3.303204 2.189370 1.088201 2.158216 3.323863 36 H 3.480509 4.387561 4.376968 3.700222 2.720737 37 H 5.620611 6.437073 7.257037 7.639040 7.172953 38 H 7.233009 7.853236 8.386982 8.761697 8.454709 39 H 9.252390 9.702944 9.991462 10.350727 10.192309 40 H 8.343424 8.616036 8.291126 8.269853 8.245880 41 H 5.998882 6.436908 6.242921 6.143961 5.941635 42 H 4.295643 5.226576 5.241836 4.225640 2.928681 43 H 4.685113 5.877655 6.282937 5.519410 4.196130 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889299 2.423926 0.000000 24 C 3.614454 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540079 1.474535 0.000000 26 C 6.101417 4.727602 3.027534 2.508233 1.398955 27 C 7.280591 5.975323 4.409816 3.777439 2.419830 28 C 7.444232 6.306778 5.214921 4.270555 2.796157 29 C 6.472915 5.509851 4.953686 3.761356 2.419431 30 C 5.114795 4.125741 3.772324 2.483433 1.398198 31 C 8.819982 7.723163 6.625725 5.704825 4.230439 32 H 6.346466 7.349428 9.047316 9.483746 10.918719 33 H 5.014454 6.460412 8.787078 8.611526 9.788011 34 H 2.965865 3.099632 4.347846 4.738521 6.080147 35 H 4.882074 5.318210 6.780141 6.366900 7.077256 36 H 1.084846 2.122314 4.471731 3.899888 4.927737 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306631 4.853568 2.728392 2.737251 2.159563 39 H 8.227488 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141513 5.894713 4.628747 3.402129 41 H 4.449035 3.719562 4.034855 2.670157 2.141784 42 H 2.762324 4.151346 6.480841 6.206919 7.346630 43 H 3.051543 4.062907 6.029331 6.066405 7.330787 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931970 13.254926 13.654644 12.787390 11.411862 33 H 11.073922 12.193835 12.177013 11.026328 9.779105 34 H 6.997261 8.275435 8.737845 8.029947 6.705478 35 H 8.162138 9.020724 8.931311 7.955826 6.972201 36 H 6.257554 7.314509 7.289793 6.190089 4.902502 37 H 2.915357 4.251229 5.292357 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624315 9.729921 9.737911 8.631978 7.368873 43 H 8.451757 9.652878 9.877443 8.943522 7.634835 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464023 4.163096 0.000000 34 H 10.130277 5.620913 6.059260 0.000000 35 H 10.053628 8.144763 6.989089 4.186854 0.000000 36 H 8.603516 6.919806 4.897441 3.974547 5.127154 37 H 6.632546 9.730292 9.760051 5.053172 7.592928 38 H 4.580538 11.775567 11.293620 6.878048 8.504258 39 H 2.671745 14.059968 13.175699 9.049541 9.917679 40 H 2.673083 13.269105 11.201503 8.647828 8.139762 41 H 4.596757 10.792083 8.889402 6.311566 6.322143 42 H 11.039101 5.196736 2.577365 4.781788 6.217938 43 H 11.230180 4.791357 3.556581 4.774091 7.295315 36 37 38 39 40 36 H 0.000000 37 H 5.543326 0.000000 38 H 6.621716 2.248051 0.000000 39 H 8.318560 4.700132 2.453234 0.000000 40 H 6.499432 6.335960 4.949131 4.294179 0.000000 41 H 4.083132 4.785245 4.287365 4.948671 2.478735 42 H 2.504251 7.485125 8.874392 10.706398 8.879193 43 H 3.185308 6.905719 8.515484 10.536013 9.359230 41 42 43 41 H 0.000000 42 H 6.531311 0.000000 43 H 6.982084 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185733 0.0636831 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3570647729 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000035 -0.000028 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1929 37. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1043 321. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 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 -0.000000602 -0.000000078 -0.000000199 2 9 0.000000716 0.000001618 -0.000000147 3 9 0.000001160 -0.000000349 0.000000201 4 8 -0.000000168 0.000000017 -0.000000303 5 1 -0.000000530 0.000000047 -0.000000095 6 7 0.000000339 -0.000000481 0.000000817 7 7 -0.000000204 -0.000000328 -0.000000184 8 7 0.000000145 -0.000000318 0.000000619 9 7 -0.000000126 -0.000000060 -0.000000051 10 7 -0.000000338 0.000000240 0.000000696 11 6 -0.000000055 -0.000000572 -0.000000206 12 6 0.000000571 -0.000000546 -0.000000133 13 6 0.000000233 -0.000000569 -0.000000029 14 6 -0.000000621 -0.000001165 0.000000132 15 6 0.000000911 0.000000748 0.000000584 16 6 0.000000168 0.000000611 -0.000000124 17 6 0.000000022 0.000000174 -0.000000243 18 6 0.000001269 0.000001710 0.000000092 19 6 0.000001270 -0.000000200 0.000000355 20 6 0.000000262 0.000000312 0.000000031 21 6 -0.000000013 0.000000143 -0.000000584 22 6 -0.000000420 -0.000000078 0.000000185 23 6 -0.000000980 0.000000255 -0.000000501 24 6 -0.000000378 -0.000000053 0.000000001 25 6 -0.000000400 -0.000000048 -0.000000220 26 6 -0.000000676 0.000000147 -0.000000248 27 6 -0.000000719 0.000000083 -0.000000202 28 6 -0.000000311 0.000000023 0.000000081 29 6 0.000000133 -0.000000056 0.000000007 30 6 -0.000000040 -0.000000012 0.000000021 31 6 0.000000115 -0.000000136 -0.000000856 32 1 -0.000000247 -0.000000263 -0.000000008 33 1 0.000000792 -0.000000843 0.000000553 34 1 -0.000000246 0.000000662 -0.000000213 35 1 0.000001027 0.000001052 0.000000033 36 1 0.000000301 -0.000000562 0.000000388 37 1 -0.000001199 0.000000415 -0.000000379 38 1 -0.000001068 0.000000315 -0.000000393 39 1 -0.000000919 0.000000293 -0.000000341 40 1 0.000000409 -0.000000205 0.000000179 41 1 0.000000288 -0.000000239 0.000000118 42 1 0.000000326 -0.000000754 0.000000349 43 1 -0.000000194 -0.000000950 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001710 RMS 0.000000524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000793 RMS 0.000000119 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 26 DE= -4.68D-11 DEPred=-4.28D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.12D-04 DXMaxT set to 2.33D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00085 0.00284 0.00303 0.00873 0.01108 Eigenvalues --- 0.01321 0.01466 0.01558 0.01645 0.01803 Eigenvalues --- 0.01880 0.01900 0.01979 0.02080 0.02094 Eigenvalues --- 0.02119 0.02170 0.02185 0.02205 0.02214 Eigenvalues --- 0.02230 0.02236 0.02245 0.02288 0.02376 Eigenvalues --- 0.02422 0.02445 0.02534 0.02557 0.02614 Eigenvalues --- 0.02884 0.03753 0.04579 0.05359 0.05638 Eigenvalues --- 0.05713 0.05893 0.06416 0.06692 0.07398 Eigenvalues --- 0.08433 0.08661 0.09282 0.10436 0.12402 Eigenvalues --- 0.13135 0.15102 0.15813 0.15895 0.15992 Eigenvalues --- 0.16000 0.16004 0.16004 0.16027 0.16106 Eigenvalues --- 0.16568 0.17282 0.17953 0.20111 0.21030 Eigenvalues --- 0.22047 0.22672 0.22703 0.23026 0.23697 Eigenvalues --- 0.23908 0.24067 0.24415 0.24465 0.24991 Eigenvalues --- 0.25091 0.25514 0.25925 0.26142 0.27981 Eigenvalues --- 0.29207 0.30214 0.30720 0.31767 0.32872 Eigenvalues --- 0.33342 0.33971 0.34365 0.34984 0.35050 Eigenvalues --- 0.35276 0.35347 0.35397 0.35423 0.35475 Eigenvalues --- 0.35552 0.35602 0.35677 0.35838 0.35904 Eigenvalues --- 0.35995 0.36151 0.36786 0.40761 0.42306 Eigenvalues --- 0.42748 0.43439 0.45224 0.46053 0.46230 Eigenvalues --- 0.46900 0.47699 0.48394 0.49338 0.49565 Eigenvalues --- 0.50854 0.51297 0.51634 0.52561 0.53787 Eigenvalues --- 0.55081 0.56325 0.57677 0.58908 0.62307 Eigenvalues --- 0.64909 0.67110 1.33318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.11566604D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81501 0.18499 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 -0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 -0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 0.00000 2.74604 R13 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0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.272308D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681358 5.296138 7.291137 2 9 0 -1.137522 7.905040 3.756123 3 9 0 3.818382 9.714338 3.895177 4 8 0 3.133387 5.687220 4.876695 5 1 0 3.391136 5.429056 3.965715 6 7 0 5.358891 7.366256 0.981254 7 7 0 4.540795 5.973084 2.545042 8 7 0 5.011680 7.104850 3.122682 9 7 0 2.004546 7.550153 8.468185 10 7 0 -0.402241 9.353913 15.460037 11 6 0 4.769134 6.181537 1.262313 12 6 0 5.489061 7.920786 2.171439 13 6 0 4.924411 7.275521 4.563124 14 6 0 3.515674 7.001723 5.052190 15 6 0 2.372616 8.051836 4.905975 16 6 0 1.032757 7.532449 4.538633 17 6 0 0.076653 8.366374 4.096366 18 6 0 0.271850 9.799010 4.214806 19 6 0 1.548669 10.216420 4.189290 20 6 0 2.585999 9.405634 4.365756 21 6 0 3.013393 7.630608 6.283467 22 6 0 2.262689 6.939591 7.351494 23 6 0 1.047631 5.496004 8.873042 24 6 0 1.313243 6.747718 9.348476 25 6 0 0.937735 7.291093 10.666804 26 6 0 0.270511 6.511179 11.617394 27 6 0 -0.076350 7.036754 12.849124 28 6 0 0.242485 8.363434 13.153812 29 6 0 0.909703 9.151792 12.212981 30 6 0 1.251792 8.616349 10.983065 31 6 0 -0.114388 8.912070 14.430059 32 1 0 4.500562 5.453289 0.510668 33 1 0 5.907939 8.892230 2.387991 34 1 0 0.829458 6.475491 4.642593 35 1 0 -0.577638 10.416253 4.500398 36 1 0 3.614110 8.436799 6.691005 37 1 0 0.524759 4.685893 9.358414 38 1 0 0.017977 5.479819 11.399635 39 1 0 -0.592998 6.424966 13.579489 40 1 0 1.156560 10.180326 12.449758 41 1 0 1.768498 9.220249 10.247961 42 1 0 5.254261 8.281100 4.805023 43 1 0 5.585831 6.551653 5.046406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220036 0.000000 3 F 5.968241 5.277677 0.000000 4 O 2.844444 4.941161 4.201223 0.000000 5 H 3.741583 5.165576 4.307105 0.981310 0.000000 6 N 7.591065 7.084743 4.046925 4.790250 4.065933 7 N 5.582118 6.119024 4.042489 2.738452 1.906828 8 N 5.633693 6.233318 2.971554 2.935000 2.478942 9 N 2.563294 5.674686 5.374579 4.200429 5.166617 10 N 9.356166 11.816152 12.316231 11.745315 12.724530 11 C 6.831179 6.639137 4.507391 3.997971 3.126257 12 C 6.899179 6.813448 2.996543 4.225686 3.718794 13 C 4.677329 6.147730 2.759942 2.414290 2.473311 14 C 3.359556 4.914062 2.964555 1.380167 1.915522 15 C 3.709542 3.696590 2.424018 2.484157 2.966555 16 C 3.605280 2.336933 3.596440 2.816346 3.211612 17 C 4.712535 1.342690 3.982212 4.138889 4.430655 18 C 5.632618 2.404962 3.561912 5.053050 5.374802 19 C 5.817923 3.570117 2.343115 4.847423 5.134543 20 C 5.124860 4.060547 1.354810 3.793059 4.076942 21 C 2.870447 4.867533 3.270148 2.402117 3.218929 22 C 1.744284 5.041847 4.697396 2.907091 3.875385 23 C 1.715803 6.063102 7.088761 4.511954 5.438599 24 C 2.544649 6.214504 6.694402 4.943117 5.918668 25 C 3.990983 7.241625 7.747592 6.396769 7.375023 26 C 4.709917 8.107095 9.081864 7.369667 8.334116 27 C 6.083626 9.195796 10.124799 8.699614 9.670735 28 C 6.771235 9.509527 10.016701 9.166793 10.146217 29 C 6.299687 8.789992 8.829650 8.412438 9.382626 30 C 4.983840 7.644833 7.617816 7.029079 7.998677 31 C 8.201455 10.770042 11.273599 10.593132 11.572492 32 H 7.344887 6.952126 5.484232 4.581057 3.628878 33 H 7.405180 7.244643 2.704389 4.915677 4.562574 34 H 3.021819 2.588137 4.470171 2.446275 2.848752 35 H 6.253548 2.678359 4.492657 6.023044 6.396029 36 H 3.736233 5.610197 3.080663 3.329115 4.064904 37 H 2.446172 6.671713 8.122817 5.281420 6.152204 38 H 4.436253 8.101861 9.417597 7.231704 8.163575 39 H 6.781617 9.949153 11.138498 9.495728 10.454178 40 H 7.123348 9.274644 8.971249 9.024807 9.977319 41 H 4.914168 7.233166 6.693580 6.572344 7.514833 42 H 5.277916 6.488182 2.223452 3.351338 3.508537 43 H 4.675472 6.978537 3.801550 2.605865 2.691618 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206071 6.633500 6.149435 0.000000 10 N 15.709124 14.235894 13.659397 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838409 15.439638 12 C 1.319465 2.198256 1.341084 7.206124 14.606441 13 C 3.609266 2.432315 1.453140 4.883702 12.305919 14 C 4.483621 2.897372 2.443700 3.775355 11.366887 15 C 4.979086 3.820499 3.322887 3.616145 10.990152 16 C 5.603393 4.325778 4.244949 4.047971 11.164856 17 C 6.213389 5.297452 5.185942 4.847246 11.416549 18 C 6.500165 5.970738 5.560326 5.113788 11.274206 19 C 5.738704 5.446307 4.776188 5.062188 11.470819 20 C 4.827303 4.349554 3.566899 4.539915 11.489792 21 C 5.803854 4.365337 3.776260 2.407746 9.942120 22 C 7.095666 5.406096 5.046495 1.298624 8.870134 23 C 9.185049 7.243851 7.167197 2.301982 7.770076 24 C 9.314519 7.569931 7.250275 1.377211 6.861947 25 C 10.647167 8.982327 8.575867 2.457462 5.387563 26 C 11.821601 10.041536 9.746346 3.742173 4.826969 27 C 13.057441 11.341231 10.977083 4.877123 3.506037 28 C 13.241720 11.693384 11.178230 5.071625 2.591407 29 C 12.212088 10.805463 10.180850 4.217513 3.507909 30 C 10.884265 9.434225 8.843472 2.833378 4.829400 31 C 14.601941 13.098167 12.545891 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599361 16.209132 33 H 2.146849 3.227253 2.130206 7.348906 14.522737 34 H 5.891913 4.292569 4.494130 4.143777 11.261416 35 H 7.545146 7.054326 6.641082 5.534035 11.012402 36 H 6.065607 4.910972 4.057120 2.556405 9.688554 37 H 10.036433 8.012954 8.054077 3.344586 7.738187 38 H 11.858613 9.955050 9.802334 4.101968 5.627792 39 H 13.965191 12.178631 11.883580 5.842834 3.485911 40 H 12.534160 11.280839 10.550585 4.846629 3.489211 41 H 10.109405 8.807080 8.109423 2.452048 5.647629 42 H 3.933077 3.308094 2.067046 4.951131 12.110998 43 H 4.152174 2.771942 2.082400 5.052839 12.335046 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075173 3.610770 1.516144 0.000000 15 C 4.745270 4.148143 2.689213 1.559069 0.000000 16 C 5.149733 5.060935 3.900203 2.590422 1.483215 17 C 5.901249 5.761774 4.990849 3.821352 2.454760 18 C 6.482969 5.909515 5.304304 4.364449 2.818431 19 C 5.934548 4.986817 4.492691 3.866262 2.424449 20 C 4.979180 3.930340 3.169307 2.667260 1.473139 21 C 5.513114 4.808525 2.595700 1.470995 1.576551 22 C 6.628350 6.181034 3.869447 2.619280 2.688816 23 C 8.499572 8.397461 6.063951 4.791381 4.901579 24 C 8.811910 8.385904 6.018197 4.834593 4.749611 25 C 10.215438 9.658276 7.290318 6.184933 5.985379 26 C 11.294865 10.883305 8.485619 7.339865 7.199695 27 C 12.588260 12.073453 9.681034 8.584640 8.373854 28 C 12.909646 12.179286 9.843978 8.843319 8.524163 29 C 11.984771 11.104884 8.840734 7.917752 7.532751 30 C 10.620405 9.802194 7.516754 6.550378 6.205315 31 C 14.307135 13.514993 11.199294 10.235780 9.880959 32 H 1.080485 3.134299 4.463472 4.898273 5.531665 33 H 3.148314 1.079842 2.883102 4.049062 4.420974 34 H 5.199398 5.468764 4.173129 2.767751 2.221614 35 H 7.550230 6.961051 6.335667 5.358982 3.802494 36 H 5.990908 4.920182 2.755600 2.180561 2.208129 37 H 9.262749 9.314581 7.004136 5.731684 5.879486 38 H 11.217451 11.002304 8.604390 7.405413 7.370700 39 H 13.435942 13.014320 10.604720 9.483073 9.309749 40 H 12.417726 11.380682 9.210515 8.390050 7.932082 41 H 9.948841 8.986734 6.786687 5.913587 5.501541 42 H 4.146601 2.668467 1.085590 2.172691 2.892513 43 H 3.888874 3.185801 1.093172 2.118525 3.548947 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450716 0.000000 19 C 2.755341 2.366038 1.343558 0.000000 20 C 2.439522 2.729367 2.352193 1.328370 0.000000 21 C 2.641402 3.734863 4.061697 3.635577 2.647829 22 C 3.126723 4.172567 4.688126 4.609443 3.885940 23 C 4.788991 5.656718 6.388808 6.668651 6.161770 24 C 4.881502 5.633282 6.062133 6.221295 5.788948 25 C 6.133658 6.713297 6.954232 7.133650 6.847720 26 C 7.192557 7.748884 8.099886 8.398764 8.144054 27 C 8.398815 8.854495 9.072086 9.367160 9.201480 28 C 8.691166 9.058965 9.053594 9.246747 9.154680 29 C 7.844299 8.196968 8.049630 8.119195 8.028284 30 C 6.538617 6.990713 6.940339 6.985967 6.796459 31 C 10.052840 10.349855 10.260957 10.456597 10.431965 32 H 5.707283 6.396425 7.105486 6.703234 5.843653 33 H 5.499242 6.099095 5.993747 4.899122 3.900054 34 H 1.081341 2.107254 3.397015 3.836313 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323864 36 H 3.480509 4.387563 4.376972 3.700226 2.720742 37 H 5.620608 6.437071 7.257040 7.639042 7.172956 38 H 7.233009 7.853241 8.386992 8.761706 8.454716 39 H 9.252388 9.702944 9.991468 10.350734 10.192315 40 H 8.343410 8.616019 8.291113 8.269848 8.245880 41 H 5.998867 6.436891 6.242906 6.143954 5.941634 42 H 4.295643 5.226575 5.241835 4.225637 2.928679 43 H 4.685113 5.877655 6.282936 5.519407 4.196128 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614454 2.219504 1.365055 0.000000 25 C 4.861817 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027534 2.508233 1.398955 27 C 7.280592 5.975323 4.409815 3.777439 2.419830 28 C 7.444232 6.306778 5.214921 4.270555 2.796157 29 C 6.472916 5.509851 4.953685 3.761356 2.419431 30 C 5.114796 4.125741 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346464 7.349426 9.047312 9.483743 10.918716 33 H 5.014461 6.460418 8.787083 8.611533 9.788019 34 H 2.965862 3.099626 4.347838 4.738511 6.080136 35 H 4.882075 5.318212 6.780145 6.366902 7.077256 36 H 1.084846 2.122314 4.471731 3.899889 4.927738 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306631 4.853568 2.728392 2.737250 2.159562 39 H 8.227489 6.870787 5.070038 4.651817 3.402507 40 H 6.926185 6.141514 5.894713 4.628747 3.402129 41 H 4.449037 3.719563 4.034854 2.670157 2.141784 42 H 2.762323 4.151346 6.480840 6.206920 7.346632 43 H 3.051541 4.062905 6.029328 6.066404 7.330787 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931966 13.254923 13.654642 12.787388 11.411860 33 H 11.073928 12.193843 12.177023 11.026339 9.779116 34 H 6.997253 8.275425 8.737832 8.029931 6.705462 35 H 8.162144 9.020728 8.931307 7.955814 6.972190 36 H 6.257554 7.314509 7.289795 6.190092 4.902505 37 H 2.915356 4.251228 5.292356 5.314224 4.314690 38 H 1.083926 2.129310 3.382717 3.865241 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624315 9.729922 9.737914 8.631983 7.368878 43 H 8.451754 9.652876 9.877445 8.943527 7.634840 31 32 33 34 35 31 C 0.000000 32 H 15.066863 0.000000 33 H 13.464034 4.163096 0.000000 34 H 10.130264 5.620916 6.059276 0.000000 35 H 10.053623 8.144757 6.989107 4.186854 0.000000 36 H 8.603518 6.919805 4.897448 3.974545 5.127157 37 H 6.632545 9.730288 9.760056 5.053164 7.592932 38 H 4.580538 11.775563 11.293624 6.878044 8.504270 39 H 2.671745 14.059964 13.175705 9.049533 9.917687 40 H 2.673083 13.269103 11.201516 8.647811 8.139744 41 H 4.596757 10.792082 8.889414 6.311548 6.322125 42 H 11.039105 5.196735 2.577366 4.781788 6.217935 43 H 11.230182 4.791360 3.556575 4.774092 7.295314 36 37 38 39 40 36 H 0.000000 37 H 5.543325 0.000000 38 H 6.621715 2.248050 0.000000 39 H 8.318560 4.700131 2.453234 0.000000 40 H 6.499437 6.335959 4.949131 4.294179 0.000000 41 H 4.083137 4.785244 4.287364 4.948672 2.478735 42 H 2.504250 7.485124 8.874389 10.706398 8.879200 43 H 3.185305 6.905717 8.515477 10.536009 9.359238 41 42 43 41 H 0.000000 42 H 6.531319 0.000000 43 H 6.982092 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185737 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571844310 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2256 183. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2401 2007. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000819 -0.000000006 -0.000000144 2 9 0.000000415 0.000001429 -0.000000237 3 9 0.000001145 -0.000000210 0.000000312 4 8 -0.000000245 -0.000000033 -0.000000451 5 1 -0.000000555 -0.000000079 0.000000172 6 7 0.000000439 -0.000000399 0.000000168 7 7 -0.000000070 -0.000000305 -0.000000146 8 7 0.000000191 -0.000000424 0.000000417 9 7 -0.000000086 -0.000000150 -0.000000038 10 7 -0.000000101 -0.000000025 0.000000005 11 6 -0.000000124 -0.000000586 0.000000147 12 6 0.000000387 -0.000000715 0.000000262 13 6 0.000000090 -0.000000620 0.000000130 14 6 -0.000000433 -0.000000672 0.000000094 15 6 0.000000753 0.000000341 0.000000235 16 6 0.000000050 0.000000710 -0.000000112 17 6 0.000000447 0.000000664 -0.000000117 18 6 0.000001161 0.000001238 0.000000161 19 6 0.000001028 0.000000392 0.000000204 20 6 0.000000406 0.000000002 0.000000153 21 6 0.000000147 -0.000000167 -0.000000236 22 6 -0.000000338 0.000000059 -0.000000014 23 6 -0.000000800 0.000000249 -0.000000446 24 6 -0.000000563 0.000000027 -0.000000055 25 6 -0.000000376 0.000000069 -0.000000134 26 6 -0.000000688 0.000000184 -0.000000463 27 6 -0.000000755 0.000000121 -0.000000100 28 6 -0.000000272 -0.000000088 -0.000000050 29 6 0.000000186 0.000000126 0.000000058 30 6 -0.000000007 -0.000000315 -0.000000036 31 6 -0.000000182 0.000000177 -0.000000030 32 1 -0.000000185 -0.000000181 -0.000000035 33 1 0.000000778 -0.000000753 0.000000535 34 1 -0.000000193 0.000000651 -0.000000253 35 1 0.000001138 0.000001071 0.000000026 36 1 0.000000326 -0.000000494 0.000000291 37 1 -0.000001183 0.000000314 -0.000000382 38 1 -0.000001100 0.000000292 -0.000000375 39 1 -0.000000957 0.000000294 -0.000000337 40 1 0.000000436 -0.000000235 0.000000202 41 1 0.000000313 -0.000000191 0.000000116 42 1 0.000000345 -0.000000786 0.000000340 43 1 -0.000000147 -0.000000973 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001429 RMS 0.000000474 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 0.000000080 Search for a local minimum. Step number 27 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 27 DE= 1.91D-11 DEPred=-1.27D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 4.29D-05 DXMaxT set to 1.16D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00065 0.00269 0.00407 0.00880 0.01103 Eigenvalues --- 0.01311 0.01481 0.01553 0.01655 0.01804 Eigenvalues --- 0.01881 0.01899 0.01975 0.02073 0.02095 Eigenvalues --- 0.02118 0.02170 0.02187 0.02205 0.02211 Eigenvalues --- 0.02228 0.02234 0.02239 0.02266 0.02381 Eigenvalues --- 0.02432 0.02487 0.02536 0.02559 0.02614 Eigenvalues --- 0.02936 0.03782 0.04447 0.05322 0.05655 Eigenvalues --- 0.05699 0.05906 0.06449 0.06675 0.07418 Eigenvalues --- 0.08244 0.08573 0.09270 0.10373 0.12472 Eigenvalues --- 0.13152 0.14971 0.15805 0.15900 0.15993 Eigenvalues --- 0.15999 0.16003 0.16006 0.16022 0.16094 Eigenvalues --- 0.16508 0.17334 0.17945 0.19994 0.21024 Eigenvalues --- 0.22055 0.22642 0.22756 0.23029 0.23693 Eigenvalues --- 0.23933 0.24055 0.24412 0.24444 0.24997 Eigenvalues --- 0.25105 0.25530 0.25920 0.26316 0.27987 Eigenvalues --- 0.29240 0.30224 0.30757 0.31783 0.32821 Eigenvalues --- 0.33327 0.34006 0.34366 0.34970 0.35032 Eigenvalues --- 0.35262 0.35341 0.35398 0.35408 0.35475 Eigenvalues --- 0.35558 0.35569 0.35669 0.35832 0.35875 Eigenvalues --- 0.35997 0.36155 0.36628 0.40808 0.42348 Eigenvalues --- 0.42749 0.43949 0.44754 0.46059 0.46225 Eigenvalues --- 0.46889 0.47713 0.48408 0.49341 0.49589 Eigenvalues --- 0.50854 0.51263 0.51745 0.52637 0.53691 Eigenvalues --- 0.55092 0.56296 0.57455 0.58790 0.61578 Eigenvalues --- 0.64889 0.67076 1.32963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-9.44181745D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.45004583D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00012142 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 3.29622 0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 -0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 0.00000 0.00000 -0.00000 -0.00000 2.04182 R17 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R20 2.06580 0.00000 0.00000 -0.00000 -0.00000 2.06580 R21 2.94621 -0.00000 0.00000 0.00000 0.00000 2.94622 R22 2.77978 -0.00000 0.00000 0.00000 0.00000 2.77978 R23 2.80287 0.00000 0.00000 0.00000 0.00000 2.80287 R24 2.78383 -0.00000 0.00000 0.00000 0.00000 2.78383 R25 2.97925 0.00000 0.00000 -0.00001 -0.00001 2.97924 R26 2.53897 -0.00000 0.00000 0.00000 0.00000 2.53897 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74146 0.00000 0.00000 0.00000 0.00000 2.74146 R29 2.53896 -0.00000 0.00000 -0.00000 -0.00000 2.53895 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51026 -0.00000 0.00000 -0.00000 -0.00000 2.51025 R32 2.79126 0.00000 0.00000 0.00000 0.00000 2.79126 R33 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R34 2.57958 -0.00000 0.00000 0.00000 0.00000 2.57958 R35 2.03991 0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78647 -0.00000 0.00000 0.00000 0.00000 2.78647 R37 2.64364 -0.00000 0.00000 0.00000 0.00000 2.64364 R38 2.64221 -0.00000 0.00000 0.00000 0.00000 2.64221 R39 2.61418 0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R41 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R44 2.71040 0.00000 0.00000 0.00000 0.00000 2.71040 R45 2.61604 0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R47 2.04585 0.00000 0.00000 -0.00000 -0.00000 2.04585 A1 1.55224 -0.00000 0.00000 0.00000 0.00000 1.55224 A2 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A3 1.79634 -0.00000 0.00000 0.00000 0.00000 1.79634 A4 1.79499 0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.90655 -0.00000 0.00000 -0.00000 -0.00000 1.90655 A6 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A7 2.28238 0.00000 0.00000 -0.00000 -0.00000 2.28237 A8 1.95571 0.00000 0.00000 0.00000 0.00000 1.95571 A9 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A10 2.15801 0.00000 0.00000 0.00000 0.00000 2.15802 A11 2.12562 0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 0.00000 0.00000 -0.00000 -0.00000 1.92730 A13 2.21085 0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 -0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 -0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 0.00000 0.00000 -0.00000 -0.00000 1.87548 A20 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A22 2.01142 0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 0.00000 0.00000 0.00000 0.00000 2.00318 A24 2.12862 -0.00000 0.00000 -0.00000 -0.00000 2.12862 A25 2.10606 -0.00000 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0.00001 0.00001 -0.00091 D96 3.14116 -0.00000 0.00000 0.00001 0.00001 3.14117 D97 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00097 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13839 -0.00000 0.00000 0.00002 0.00002 3.13841 D100 -0.00201 0.00000 0.00000 0.00001 0.00001 -0.00200 D101 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D102 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D103 3.14043 0.00000 0.00000 0.00001 0.00001 3.14044 D104 -0.00037 0.00000 0.00000 0.00001 0.00001 -0.00037 D105 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00045 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D112 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000699 0.000006 NO RMS Displacement 0.000121 0.000004 NO Predicted change in Energy=-7.278512D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681410 5.296132 7.291157 2 9 0 -1.137540 7.904919 3.756123 3 9 0 3.818312 9.714350 3.895137 4 8 0 3.133430 5.687227 4.876706 5 1 0 3.391182 5.429064 3.965724 6 7 0 5.358895 7.366280 0.981252 7 7 0 4.540822 5.973108 2.545052 8 7 0 5.011688 7.104887 3.122683 9 7 0 2.004542 7.550164 8.468184 10 7 0 -0.402206 9.353916 15.460050 11 6 0 4.769158 6.181555 1.262321 12 6 0 5.489055 7.920822 2.171432 13 6 0 4.924411 7.275574 4.563123 14 6 0 3.515681 7.001741 5.052191 15 6 0 2.372595 8.051826 4.905976 16 6 0 1.032749 7.532398 4.538641 17 6 0 0.076623 8.366290 4.096360 18 6 0 0.271779 9.798934 4.214779 19 6 0 1.548587 10.216371 4.189259 20 6 0 2.585942 9.405622 4.365732 21 6 0 3.013386 7.630625 6.283464 22 6 0 2.262701 6.939598 7.351499 23 6 0 1.047674 5.495997 8.873059 24 6 0 1.313254 6.747723 9.348480 25 6 0 0.937738 7.291100 10.666805 26 6 0 0.270316 6.511254 11.617312 27 6 0 -0.076536 7.036827 12.849045 28 6 0 0.242502 8.363438 13.153819 29 6 0 0.909910 9.151731 12.213067 30 6 0 1.251990 8.616291 10.983148 31 6 0 -0.114360 8.912072 14.430070 32 1 0 4.500599 5.453294 0.510684 33 1 0 5.907919 8.892275 2.387974 34 1 0 0.829477 6.475436 4.642618 35 1 0 -0.577724 10.416158 4.500366 36 1 0 3.614089 8.436829 6.690997 37 1 0 0.524837 4.685872 9.358445 38 1 0 0.017607 5.479952 11.399481 39 1 0 -0.593339 6.425092 13.579345 40 1 0 1.156922 10.180214 12.449911 41 1 0 1.768840 9.220141 10.248105 42 1 0 5.254232 8.281166 4.805007 43 1 0 5.585851 6.551731 5.046417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220030 0.000000 3 F 5.968246 5.277673 0.000000 4 O 2.844448 4.941158 4.201222 0.000000 5 H 3.741590 5.165570 4.307099 0.981312 0.000000 6 N 7.591068 7.084752 4.046918 4.790249 4.065929 7 N 5.582118 6.119018 4.042479 2.738447 1.906821 8 N 5.633695 6.233322 2.971553 2.934998 2.478940 9 N 2.563293 5.674685 5.374591 4.200433 5.166622 10 N 9.356168 11.816184 12.316245 11.745318 12.724534 11 C 6.831180 6.639135 4.507379 3.997968 3.126252 12 C 6.899185 6.813462 2.996545 4.225687 3.718793 13 C 4.677330 6.147729 2.759943 2.414290 2.473313 14 C 3.359557 4.914060 2.964558 1.380167 1.915522 15 C 3.709538 3.696592 2.424021 2.484161 2.966559 16 C 3.605273 2.336933 3.596439 2.816346 3.211612 17 C 4.712530 1.342689 3.982210 4.138887 4.430651 18 C 5.632618 2.404961 3.561913 5.053052 5.374800 19 C 5.817918 3.570111 2.343115 4.847418 5.134534 20 C 5.124860 4.060548 1.354810 3.793059 4.076939 21 C 2.870447 4.867533 3.270156 2.402119 3.218932 22 C 1.744283 5.041845 4.697405 2.907095 3.875391 23 C 1.715804 6.063093 7.088769 4.511960 5.438607 24 C 2.544649 6.214495 6.694412 4.943122 5.918675 25 C 3.990984 7.241621 7.747602 6.396774 7.375029 26 C 4.709918 8.106951 9.081855 7.369682 8.334131 27 C 6.083627 9.195680 10.124793 8.699625 9.670747 28 C 6.771236 9.509544 10.016715 9.166797 10.146222 29 C 6.299688 8.790136 8.829684 8.412433 9.382624 30 C 4.983840 7.644985 7.617851 7.029073 7.998675 31 C 8.201457 10.770069 11.273614 10.593135 11.572497 32 H 7.344885 6.952118 5.484217 4.581051 3.628870 33 H 7.405190 7.244667 2.704404 4.915681 4.562576 34 H 3.021805 2.588136 4.470171 2.446277 2.848756 35 H 6.253549 2.678360 4.492658 6.023047 6.396028 36 H 3.736231 5.610204 3.080681 3.329114 4.064905 37 H 2.446172 6.671713 8.122826 5.281424 6.152211 38 H 4.436255 8.101588 9.417572 7.231728 8.163598 39 H 6.781618 9.948956 11.138482 9.495745 10.454195 40 H 7.123348 9.274883 8.971298 9.024796 9.977312 41 H 4.914167 7.233442 6.693638 6.572330 7.514824 42 H 5.277919 6.488179 2.223454 3.351338 3.508538 43 H 4.675473 6.978536 3.801552 2.605867 2.691626 6 7 8 9 10 6 N 0.000000 7 N 2.248475 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633500 6.149438 0.000000 10 N 15.709123 14.235889 13.659392 7.611316 0.000000 11 C 1.352909 1.319465 2.091007 7.838409 15.439637 12 C 1.319465 2.198256 1.341085 7.206130 14.606440 13 C 3.609266 2.432317 1.453141 4.883702 12.305908 14 C 4.483623 2.897369 2.443702 3.775357 11.366885 15 C 4.979098 3.820502 3.322896 3.616138 10.990151 16 C 5.603405 4.325778 4.244957 4.047964 11.164865 17 C 6.213398 5.297448 5.185948 4.847245 11.416572 18 C 6.500174 5.970734 5.560333 5.113794 11.274236 19 C 5.738709 5.446299 4.776190 5.062189 11.470838 20 C 4.827307 4.349549 3.566903 4.539919 11.489803 21 C 5.803856 4.365335 3.776261 2.407747 9.942118 22 C 7.095669 5.406096 5.046497 1.298624 8.870133 23 C 9.185054 7.243852 7.167201 2.301982 7.770079 24 C 9.314523 7.569931 7.250278 1.377212 6.861948 25 C 10.647170 8.982327 8.575869 2.457462 5.387564 26 C 11.821611 10.041550 9.746371 3.742176 4.826971 27 C 13.057448 11.341241 10.977102 4.877124 3.506039 28 C 13.241721 11.693381 11.178228 5.071624 2.591408 29 C 12.212083 10.805447 10.180827 4.217509 3.507908 30 C 10.884260 9.434209 8.843449 2.833373 4.829399 31 C 14.601941 13.098163 12.545887 6.472141 1.157126 32 H 2.148866 2.100115 3.132334 8.599359 16.209130 33 H 2.146848 3.227253 2.130208 7.348917 14.522739 34 H 5.891929 4.292575 4.494141 4.143764 11.261417 35 H 7.545155 7.054322 6.641089 5.534041 11.012440 36 H 6.065609 4.910968 4.057119 2.556406 9.688548 37 H 10.036437 8.012954 8.054079 3.344587 7.738193 38 H 11.858629 9.955078 9.802379 4.101973 5.627794 39 H 13.965202 12.178650 11.883612 5.842836 3.485913 40 H 12.534151 11.280813 10.550547 4.846624 3.489209 41 H 10.109395 8.807050 8.109378 2.452039 5.647628 42 H 3.933075 3.308093 2.067045 4.951133 12.110987 43 H 4.152176 2.771951 2.082402 5.052835 12.335024 11 12 13 14 15 11 C 0.000000 12 C 2.090403 0.000000 13 C 3.480844 2.540739 0.000000 14 C 4.075172 3.610774 1.516144 0.000000 15 C 4.745277 4.148158 2.689215 1.559071 0.000000 16 C 5.149738 5.060950 3.900204 2.590422 1.483216 17 C 5.901248 5.761789 4.990850 3.821352 2.454762 18 C 6.482968 5.909530 5.304308 4.364453 2.818434 19 C 5.934542 4.986829 4.492689 3.866259 2.424444 20 C 4.979177 3.930350 3.169307 2.667261 1.473141 21 C 5.513113 4.808530 2.595699 1.470996 1.576546 22 C 6.628352 6.181040 3.869448 2.619282 2.688811 23 C 8.499575 8.397468 6.063954 4.791384 4.901574 24 C 8.811912 8.385911 6.018200 4.834595 4.749603 25 C 10.215439 9.658282 7.290319 6.184934 5.985371 26 C 11.294872 10.883326 8.485657 7.339876 7.199651 27 C 12.588265 12.073470 9.681063 8.584648 8.373817 28 C 12.909646 12.179288 9.843972 8.843319 8.524160 29 C 11.984765 11.104871 8.840692 7.917743 7.532783 30 C 10.620400 9.802181 7.516710 6.550368 6.205352 31 C 14.307134 13.514993 11.199285 10.235779 9.880958 32 H 1.080484 3.134299 4.463472 4.898270 5.531669 33 H 3.148313 1.079842 2.883103 4.049071 4.420996 34 H 5.199410 5.468782 4.173131 2.767750 2.221616 35 H 7.550229 6.961067 6.335669 5.358986 3.802496 36 H 5.990907 4.920186 2.755595 2.180561 2.208129 37 H 9.262750 9.314586 7.004136 5.731685 5.879484 38 H 11.217464 11.002340 8.604462 7.405433 7.370624 39 H 13.435951 13.014347 10.604770 9.483086 9.309692 40 H 12.417717 11.380657 9.210447 8.390035 7.932140 41 H 9.948831 8.986706 6.786604 5.913567 5.501620 42 H 4.146600 2.668466 1.085590 2.172691 2.892512 43 H 3.888882 3.185800 1.093172 2.118525 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412706 1.450717 0.000000 19 C 2.755334 2.366032 1.343556 0.000000 20 C 2.439523 2.729369 2.352197 1.328369 0.000000 21 C 2.641398 3.734864 4.061703 3.635576 2.647832 22 C 3.126718 4.172567 4.688132 4.609442 3.885944 23 C 4.788981 5.656711 6.388807 6.668645 6.161772 24 C 4.881491 5.633274 6.062132 6.221291 5.788949 25 C 6.133649 6.713293 6.954234 7.133649 6.847722 26 C 7.192471 7.748768 8.099774 8.398681 8.144010 27 C 8.398745 8.854401 9.071995 9.367092 9.201444 28 C 8.691169 9.058978 9.053614 9.246758 9.154688 29 C 7.844371 8.197086 8.049764 8.119289 8.028338 30 C 6.538698 6.990840 6.940481 6.986068 6.796518 31 C 10.052847 10.349875 10.260984 10.456614 10.431975 32 H 5.707284 6.396420 7.105479 6.703223 5.843647 33 H 5.499265 6.099120 5.993774 4.899147 3.900075 34 H 1.081341 2.107253 3.397015 3.836306 3.427509 35 H 3.303205 2.189372 1.088201 2.158217 3.323868 36 H 3.480510 4.387572 4.376988 3.700238 2.720753 37 H 5.620605 6.437073 7.257047 7.639042 7.172961 38 H 7.232854 7.853025 8.386784 8.761555 8.454634 39 H 9.252277 9.702789 9.991313 10.350621 10.192254 40 H 8.343533 8.616216 8.291335 8.270010 8.245970 41 H 5.999025 6.437129 6.243174 6.144152 5.941748 42 H 4.295641 5.226573 5.241835 4.225633 2.928675 43 H 4.685113 5.877655 6.282938 5.519403 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477073 0.000000 23 C 3.889302 2.423927 0.000000 24 C 3.614456 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540080 1.474535 0.000000 26 C 6.101423 4.727604 3.027533 2.508234 1.398955 27 C 7.280595 5.975324 4.409815 3.777439 2.419829 28 C 7.444232 6.306777 5.214923 4.270556 2.796158 29 C 6.472910 5.509848 4.953688 3.761356 2.419431 30 C 5.114791 4.125738 3.772328 2.483433 1.398198 31 C 8.819982 7.723162 6.625727 5.704826 4.230439 32 H 6.346461 7.349425 9.047311 9.483742 10.918714 33 H 5.014472 6.460429 8.787094 8.611545 9.788029 34 H 2.965855 3.099615 4.347821 4.738493 6.080120 35 H 4.882081 5.318218 6.780144 6.366901 7.077259 36 H 1.084846 2.122314 4.471731 3.899890 4.927738 37 H 4.931527 3.482425 1.079472 2.207472 2.944403 38 H 6.306640 4.853573 2.728388 2.737252 2.159563 39 H 8.227494 6.870790 5.070036 4.651818 3.402507 40 H 6.926177 6.141509 5.894717 4.628747 3.402129 41 H 4.449026 3.719557 4.034858 2.670156 2.141784 42 H 2.762323 4.151347 6.480845 6.206924 7.346634 43 H 3.051536 4.062902 6.029330 6.066404 7.330784 26 27 28 29 30 26 C 0.000000 27 C 1.383365 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781389 2.418752 1.397087 0.000000 30 C 2.407703 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931964 13.254920 13.654640 12.787387 11.411859 33 H 11.073957 12.193867 12.177029 11.026327 9.779104 34 H 6.997164 8.275353 8.737828 8.029989 6.705528 35 H 8.162008 9.020616 8.931331 7.955979 6.972363 36 H 6.257575 7.314525 7.289791 6.190067 4.902477 37 H 2.915353 4.251227 5.292360 5.314231 4.314697 38 H 1.083926 2.129309 3.382717 3.865241 3.396124 39 H 2.145436 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083922 2.146225 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624356 9.729954 9.737908 8.631939 7.368832 43 H 8.451818 9.652924 9.877430 8.943451 7.634759 31 32 33 34 35 31 C 0.000000 32 H 15.066861 0.000000 33 H 13.464038 4.163095 0.000000 34 H 10.130263 5.620924 6.059299 0.000000 35 H 10.053656 8.144750 6.989134 4.186853 0.000000 36 H 8.603513 6.919802 4.897458 3.974542 5.127174 37 H 6.632550 9.730287 9.760065 5.053154 7.592941 38 H 4.580538 11.775560 11.293670 6.877886 8.504019 39 H 2.671745 14.059961 13.175741 9.049422 9.917496 40 H 2.673083 13.269103 11.201488 8.647914 8.140020 41 H 4.596757 10.792082 8.889384 6.311679 6.322447 42 H 11.039097 5.196734 2.577366 4.781787 6.217936 43 H 11.230163 4.791369 3.556571 4.774094 7.295316 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621754 2.248038 0.000000 39 H 8.318587 4.700128 2.453233 0.000000 40 H 6.499396 6.335967 4.949131 4.294179 0.000000 41 H 4.083080 4.785252 4.287365 4.948671 2.478735 42 H 2.504248 7.485126 8.874464 10.706452 8.879126 43 H 3.185292 6.905714 8.515602 10.536095 9.359115 41 42 43 41 H 0.000000 42 H 6.531229 0.000000 43 H 6.981945 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185732 0.0636830 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3566956571 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000152 -0.000117 0.000077 Rot= 1.000000 0.000002 -0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1688 177. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1168 228. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 5 cycles NFock= 5 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 -0.000001103 -0.000000300 0.000000023 2 9 -0.000000007 0.000001107 -0.000000341 3 9 0.000000993 -0.000000262 0.000000309 4 8 -0.000000081 -0.000000659 -0.000001880 5 1 -0.000000912 0.000000378 0.000001730 6 7 0.000001071 0.000000134 -0.000000687 7 7 -0.000000077 -0.000000061 -0.000000562 8 7 0.000000374 0.000000042 0.000000009 9 7 -0.000000100 -0.000000167 -0.000000019 10 7 0.000000120 -0.000000538 -0.000000769 11 6 -0.000000777 -0.000001671 0.000001095 12 6 0.000000128 -0.000000917 0.000001165 13 6 0.000000099 -0.000000667 0.000000086 14 6 -0.000000606 0.000000196 0.000000372 15 6 0.000000999 -0.000000199 -0.000001046 16 6 -0.000000322 0.000001311 -0.000000054 17 6 0.000000817 0.000000728 0.000000090 18 6 0.000001166 0.000000542 0.000000371 19 6 0.000001235 0.000002041 -0.000000450 20 6 0.000000418 -0.000000914 0.000000860 21 6 0.000000393 -0.000000768 0.000000706 22 6 0.000000066 0.000000338 -0.000000299 23 6 -0.000000495 0.000000579 -0.000000880 24 6 -0.000000630 -0.000000016 0.000000142 25 6 -0.000000274 0.000000361 -0.000000010 26 6 -0.000000407 0.000000156 -0.000001077 27 6 -0.000000840 0.000000602 0.000000643 28 6 -0.000000466 -0.000000590 0.000000196 29 6 0.000000144 0.000000767 0.000000487 30 6 -0.000000222 -0.000001108 -0.000000321 31 6 -0.000000310 0.000000714 0.000000305 32 1 -0.000000171 -0.000000137 -0.000000240 33 1 0.000000698 -0.000000726 0.000000707 34 1 -0.000000111 0.000000536 -0.000000420 35 1 0.000001209 0.000001081 0.000000090 36 1 0.000000196 -0.000000274 0.000000179 37 1 -0.000001232 0.000000205 -0.000000373 38 1 -0.000001067 0.000000198 -0.000000331 39 1 -0.000000870 0.000000317 -0.000000417 40 1 0.000000362 -0.000000387 0.000000152 41 1 0.000000338 -0.000000098 0.000000004 42 1 0.000000284 -0.000000789 0.000000446 43 1 -0.000000029 -0.000001084 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 RMS 0.000000673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001953 RMS 0.000000255 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 28 DE= 6.96D-11 DEPred=-7.28D-11 R=-9.56D-01 Trust test=-9.56D-01 RLast= 4.27D-04 DXMaxT set to 5.82D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00087 0.00293 0.00343 0.00863 0.01108 Eigenvalues --- 0.01306 0.01478 0.01537 0.01650 0.01804 Eigenvalues --- 0.01880 0.01898 0.01979 0.02075 0.02096 Eigenvalues --- 0.02119 0.02170 0.02186 0.02205 0.02218 Eigenvalues --- 0.02230 0.02235 0.02237 0.02261 0.02382 Eigenvalues --- 0.02432 0.02464 0.02535 0.02561 0.02609 Eigenvalues --- 0.02903 0.03787 0.04225 0.05294 0.05656 Eigenvalues --- 0.05701 0.05903 0.06472 0.06690 0.07427 Eigenvalues --- 0.08317 0.08431 0.09263 0.10471 0.12295 Eigenvalues --- 0.13140 0.14590 0.15820 0.15915 0.15992 Eigenvalues --- 0.15999 0.16004 0.16005 0.16021 0.16095 Eigenvalues --- 0.16611 0.17333 0.17933 0.19741 0.21015 Eigenvalues --- 0.22054 0.22528 0.22732 0.23026 0.23683 Eigenvalues --- 0.23906 0.24027 0.24428 0.24462 0.24993 Eigenvalues --- 0.25083 0.25613 0.25900 0.26304 0.27800 Eigenvalues --- 0.29133 0.30225 0.30817 0.31797 0.32746 Eigenvalues --- 0.33335 0.33996 0.34360 0.34927 0.35013 Eigenvalues --- 0.35219 0.35329 0.35386 0.35404 0.35475 Eigenvalues --- 0.35518 0.35572 0.35665 0.35822 0.35869 Eigenvalues --- 0.36000 0.36166 0.36537 0.40811 0.42311 Eigenvalues --- 0.42748 0.42961 0.44633 0.46061 0.46258 Eigenvalues --- 0.46864 0.47650 0.48419 0.49243 0.49476 Eigenvalues --- 0.50867 0.51422 0.51636 0.52604 0.53690 Eigenvalues --- 0.55082 0.56224 0.57580 0.58727 0.61567 Eigenvalues --- 0.64889 0.67017 1.32001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.79574822D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56318 0.43682 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 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-0.00087 D109 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 D110 3.14109 -0.00000 0.00000 -0.00000 0.00000 3.14109 D111 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D112 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-7.503780D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681373 5.296138 7.291142 2 9 0 -1.137533 7.904971 3.756117 3 9 0 3.818341 9.714349 3.895161 4 8 0 3.133413 5.687223 4.876702 5 1 0 3.391172 5.429056 3.965726 6 7 0 5.358888 7.366271 0.981254 7 7 0 4.540830 5.973090 2.545054 8 7 0 5.011686 7.104873 3.122685 9 7 0 2.004543 7.550158 8.468184 10 7 0 -0.402210 9.353911 15.460048 11 6 0 4.769163 6.181538 1.262324 12 6 0 5.489043 7.920813 2.171435 13 6 0 4.924411 7.275554 4.563125 14 6 0 3.515678 7.001734 5.052191 15 6 0 2.372604 8.051827 4.905969 16 6 0 1.032753 7.532417 4.538628 17 6 0 0.076636 8.366325 4.096359 18 6 0 0.271809 9.798965 4.214796 19 6 0 1.548620 10.216395 4.189277 20 6 0 2.585964 9.405627 4.365743 21 6 0 3.013386 7.630618 6.283464 22 6 0 2.262691 6.939596 7.351494 23 6 0 1.047644 5.496004 8.873047 24 6 0 1.313245 6.747722 9.348476 25 6 0 0.937736 7.291097 10.666804 26 6 0 0.270396 6.511224 11.617346 27 6 0 -0.076456 7.036798 12.849079 28 6 0 0.242501 8.363436 13.153817 29 6 0 0.909831 9.151755 12.213033 30 6 0 1.251912 8.616314 10.983114 31 6 0 -0.114363 8.912071 14.430067 32 1 0 4.500610 5.453276 0.510685 33 1 0 5.907894 8.892271 2.387979 34 1 0 0.829472 6.475456 4.642589 35 1 0 -0.577689 10.416194 4.500388 36 1 0 3.614090 8.436820 6.690999 37 1 0 0.524787 4.685887 9.358424 38 1 0 0.017757 5.479899 11.399544 39 1 0 -0.593196 6.425042 13.579406 40 1 0 1.156782 10.180259 12.449849 41 1 0 1.768703 9.220184 10.248045 42 1 0 5.254242 8.281141 4.805016 43 1 0 5.585844 6.551701 5.046414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220023 0.000000 3 F 5.968242 5.277676 0.000000 4 O 2.844448 4.941163 4.201225 0.000000 5 H 3.741587 5.165584 4.307109 0.981309 0.000000 6 N 7.591064 7.084740 4.046926 4.790247 4.065930 7 N 5.582124 6.119039 4.042499 2.738453 1.906828 8 N 5.633697 6.233320 2.971558 2.934999 2.478940 9 N 2.563294 5.674690 5.374581 4.200430 5.166618 10 N 9.356167 11.816180 12.316232 11.745315 12.724530 11 C 6.831181 6.639147 4.507399 3.997969 3.126255 12 C 6.899179 6.813441 2.996539 4.225683 3.718790 13 C 4.677334 6.147730 2.759943 2.414291 2.473310 14 C 3.359558 4.914062 2.964558 1.380167 1.915522 15 C 3.709538 3.696591 2.424019 2.484157 2.966558 16 C 3.605273 2.336933 3.596440 2.816347 3.211618 17 C 4.712523 1.342690 3.982211 4.138890 4.430663 18 C 5.632605 2.404962 3.561912 5.053051 5.374810 19 C 5.817914 3.570116 2.343115 4.847424 5.134549 20 C 5.124855 4.060546 1.354810 3.793060 4.076947 21 C 2.870447 4.867533 3.270150 2.402117 3.218929 22 C 1.744284 5.041845 4.697397 2.907092 3.875387 23 C 1.715803 6.063092 7.088762 4.511958 5.438603 24 C 2.544649 6.214500 6.694403 4.943119 5.918670 25 C 3.990984 7.241628 7.747592 6.396771 7.375025 26 C 4.709918 8.107016 9.081854 7.369675 8.334123 27 C 6.083627 9.195736 10.124790 8.699620 9.670741 28 C 6.771236 9.509545 10.016702 9.166794 10.146218 29 C 6.299688 8.790085 8.829662 8.412434 9.382623 30 C 4.983840 7.644928 7.617829 7.029074 7.998674 31 C 8.201456 10.770066 11.273600 10.593133 11.572493 32 H 7.344889 6.952143 5.484242 4.581056 3.628877 33 H 7.405178 7.244626 2.704375 4.915672 4.562569 34 H 3.021814 2.588137 4.470169 2.446275 2.848755 35 H 6.253531 2.678359 4.492657 6.023044 6.396036 36 H 3.736234 5.610196 3.080667 3.329114 4.064904 37 H 2.446171 6.671705 8.122818 5.281423 6.152207 38 H 4.436255 8.101706 9.417578 7.231719 8.163588 39 H 6.781619 9.949045 11.138483 9.495738 10.454187 40 H 7.123348 9.274793 8.971269 9.024799 9.977313 41 H 4.914167 7.233334 6.693606 6.572333 7.514825 42 H 5.277921 6.488179 2.223451 3.351338 3.508536 43 H 4.675483 6.978538 3.801551 2.605867 2.691617 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206069 6.633503 6.149434 0.000000 10 N 15.709120 14.235893 13.659391 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439638 12 C 1.319465 2.198256 1.341084 7.206121 14.606433 13 C 3.609266 2.432315 1.453140 4.883699 12.305909 14 C 4.483619 2.897375 2.443700 3.775355 11.366885 15 C 4.979083 3.820507 3.322887 3.616147 10.990159 16 C 5.603388 4.325788 4.244949 4.047975 11.164872 17 C 6.213387 5.297467 5.185945 4.847248 11.416569 18 C 6.500167 5.970754 5.560330 5.113787 11.274221 19 C 5.738708 5.446323 4.776192 5.062186 11.470828 20 C 4.827303 4.349566 3.566902 4.539915 11.489798 21 C 5.803852 4.365340 3.776259 2.407745 9.942119 22 C 7.095664 5.406100 5.046495 1.298624 8.870133 23 C 9.185049 7.243856 7.167199 2.301982 7.770078 24 C 9.314518 7.569935 7.250275 1.377211 6.861947 25 C 10.647165 8.982330 8.575866 2.457462 5.387564 26 C 11.821603 10.041547 9.746359 3.742175 4.826969 27 C 13.057442 11.341240 10.977092 4.877124 3.506036 28 C 13.241717 11.693384 11.178225 5.071624 2.591407 29 C 12.212081 10.805456 10.180833 4.217511 3.507909 30 C 10.884258 9.434218 8.843455 2.833375 4.829400 31 C 14.601937 13.098166 12.545885 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227253 2.130206 7.348899 14.522724 34 H 5.891904 4.292575 4.494128 4.143785 11.261437 35 H 7.545150 7.054343 6.641086 5.534031 11.012420 36 H 6.065607 4.910974 4.057119 2.556403 9.688547 37 H 10.036432 8.012958 8.054079 3.344586 7.738190 38 H 11.858620 9.955070 9.802360 4.101971 5.627791 39 H 13.965195 12.178645 11.883597 5.842836 3.485910 40 H 12.534150 11.280825 10.550558 4.846626 3.489212 41 H 10.109394 8.807064 8.109392 2.452042 5.647629 42 H 3.933077 3.308094 2.067046 4.951129 12.110986 43 H 4.152175 2.771939 2.082400 5.052835 12.335030 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610767 1.516144 0.000000 15 C 4.745274 4.148136 2.689212 1.559068 0.000000 16 C 5.149738 5.060927 3.900203 2.590422 1.483215 17 C 5.901259 5.761768 4.990850 3.821352 2.454760 18 C 6.482983 5.909510 5.304305 4.364449 2.818431 19 C 5.934562 4.986814 4.492691 3.866262 2.424449 20 C 4.979189 3.930335 3.169307 2.667261 1.473139 21 C 5.513115 4.808522 2.595699 1.470995 1.576551 22 C 6.628352 6.181032 3.869447 2.619281 2.688816 23 C 8.499574 8.397460 6.063954 4.791383 4.901577 24 C 8.811912 8.385902 6.018198 4.834594 4.749611 25 C 10.215439 9.658273 7.290316 6.184933 5.985380 26 C 11.294870 10.883311 8.485640 7.339871 7.199675 27 C 12.588264 12.073456 9.681049 8.584644 8.373839 28 C 12.909646 12.179279 9.843971 8.843318 8.524168 29 C 11.984768 11.104868 8.840705 7.917745 7.532777 30 C 10.620403 9.802178 7.516724 6.550370 6.205343 31 C 14.307135 13.514985 11.199285 10.235778 9.880965 32 H 1.080485 3.134299 4.463471 4.898275 5.531673 33 H 3.148315 1.079842 2.883102 4.049056 4.420961 34 H 5.199398 5.468753 4.173128 2.767751 2.221615 35 H 7.550245 6.961048 6.335666 5.358981 3.802494 36 H 5.990910 4.920180 2.755599 2.180561 2.208130 37 H 9.262750 9.314580 7.004139 5.731686 5.879485 38 H 11.217460 11.002320 8.604432 7.405426 7.370661 39 H 13.435948 13.014330 10.604748 9.483080 9.309721 40 H 12.417721 11.380658 9.210470 8.390039 7.932123 41 H 9.948835 8.986709 6.786634 5.913573 5.501594 42 H 4.146602 2.668468 1.085590 2.172690 2.892510 43 H 3.888872 3.185803 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450716 0.000000 19 C 2.755341 2.366037 1.343558 0.000000 20 C 2.439522 2.729367 2.352193 1.328370 0.000000 21 C 2.641402 3.734862 4.061695 3.635574 2.647829 22 C 3.126724 4.172565 4.688121 4.609439 3.885939 23 C 4.788986 5.656708 6.388794 6.668640 6.161766 24 C 4.881502 5.633277 6.062124 6.221288 5.788946 25 C 6.133662 6.713297 6.954227 7.133646 6.847719 26 C 7.192515 7.748818 8.099814 8.398711 8.144026 27 C 8.398784 8.854444 9.072028 9.367116 9.201457 28 C 8.691178 9.058977 9.053602 9.246750 9.154683 29 C 7.844352 8.197043 8.049705 8.119246 8.028314 30 C 6.538674 6.990791 6.940417 6.986022 6.796492 31 C 10.052855 10.349871 10.260968 10.456603 10.431969 32 H 5.707293 6.396442 7.105506 6.703253 5.843666 33 H 5.499227 6.099079 5.993731 4.899107 3.900040 34 H 1.081341 2.107253 3.397015 3.836313 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323864 36 H 3.480509 4.387563 4.376969 3.700224 2.720743 37 H 5.620605 6.437064 7.257030 7.639034 7.172953 38 H 7.232927 7.853117 8.386864 8.761615 8.454666 39 H 9.252333 9.702857 9.991372 10.350664 10.192278 40 H 8.343493 8.616140 8.291240 8.269939 8.245931 41 H 5.998969 6.437034 6.243058 6.144066 5.941698 42 H 4.295640 5.226572 5.241831 4.225633 2.928675 43 H 4.685114 5.877656 6.282936 5.519406 4.196128 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614454 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474535 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280593 5.975324 4.409816 3.777440 2.419830 28 C 7.444231 6.306778 5.214923 4.270556 2.796158 29 C 6.472912 5.509849 4.953687 3.761356 2.419432 30 C 5.114792 4.125739 3.772326 2.483433 1.398198 31 C 8.819981 7.723163 6.625726 5.704826 4.230439 32 H 6.346466 7.349429 9.047314 9.483746 10.918719 33 H 5.014455 6.460413 8.787080 8.611528 9.788012 34 H 2.965864 3.099630 4.347838 4.738517 6.080145 35 H 4.882071 5.318205 6.780127 6.366890 7.077248 36 H 1.084846 2.122313 4.471731 3.899888 4.927735 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306636 4.853571 2.728391 2.737252 2.159563 39 H 8.227491 6.870789 5.070038 4.651818 3.402507 40 H 6.926179 6.141511 5.894715 4.628747 3.402129 41 H 4.449029 3.719559 4.034856 2.670156 2.141784 42 H 2.762322 4.151346 6.480843 6.206920 7.346629 43 H 3.051540 4.062906 6.029335 6.066405 7.330785 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254925 13.654645 12.787392 11.411863 33 H 11.073933 12.193844 12.177012 11.026316 9.779094 34 H 6.997219 8.275403 8.737850 8.029985 6.705519 35 H 8.162055 9.020654 8.931314 7.955904 6.972284 36 H 6.257564 7.314516 7.289789 6.190073 4.902485 37 H 2.915355 4.251228 5.292359 5.314229 4.314694 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624335 9.729937 9.737905 8.631951 7.368845 43 H 8.451791 9.652904 9.877434 8.943479 7.634789 31 32 33 34 35 31 C 0.000000 32 H 15.066866 0.000000 33 H 13.464021 4.163096 0.000000 34 H 10.130284 5.620920 6.059260 0.000000 35 H 10.053635 8.144779 6.989092 4.186854 0.000000 36 H 8.603511 6.919807 4.897444 3.974547 5.127154 37 H 6.632549 9.730290 9.760052 5.053167 7.592918 38 H 4.580538 11.775566 11.293641 6.877969 8.504113 39 H 2.671745 14.059967 13.175714 9.049488 9.917566 40 H 2.673083 13.269107 11.201483 8.647890 8.139901 41 H 4.596757 10.792085 8.889380 6.311642 6.322307 42 H 11.039094 5.196736 2.577365 4.781785 6.217931 43 H 11.230168 4.791358 3.556580 4.774093 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543325 0.000000 38 H 6.621737 2.248045 0.000000 39 H 8.318573 4.700131 2.453234 0.000000 40 H 6.499408 6.335964 4.949131 4.294179 0.000000 41 H 4.083098 4.785248 4.287364 4.948671 2.478736 42 H 2.504249 7.485126 8.874431 10.706426 8.879150 43 H 3.185302 6.905722 8.515552 10.536059 9.359160 41 42 43 41 H 0.000000 42 H 6.531259 0.000000 43 H 6.982001 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185731 0.0636830 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3569458239 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000077 0.000057 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2824. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2466 1698. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2509. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1189 250. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000783 0.000000100 -0.000000252 2 9 0.000000368 0.000001431 -0.000000235 3 9 0.000000924 -0.000000288 0.000000322 4 8 -0.000000402 -0.000000054 -0.000000173 5 1 -0.000000494 -0.000000115 -0.000000079 6 7 0.000000478 -0.000000463 0.000000245 7 7 -0.000000228 -0.000000320 0.000000000 8 7 0.000000120 -0.000000565 0.000000197 9 7 -0.000000158 -0.000000089 -0.000000076 10 7 -0.000000135 0.000000065 0.000000078 11 6 -0.000000047 -0.000000373 0.000000135 12 6 0.000000491 -0.000000673 0.000000267 13 6 0.000000146 -0.000000624 0.000000185 14 6 -0.000000198 -0.000000637 0.000000111 15 6 0.000000514 0.000000427 0.000000269 16 6 0.000000136 0.000000591 -0.000000088 17 6 0.000000439 0.000000782 -0.000000108 18 6 0.000001043 0.000001142 0.000000021 19 6 0.000001103 0.000000277 0.000000210 20 6 0.000000761 0.000000153 0.000000147 21 6 0.000000077 -0.000000133 -0.000000093 22 6 -0.000000271 -0.000000056 -0.000000009 23 6 -0.000000826 0.000000195 -0.000000316 24 6 -0.000000503 0.000000012 -0.000000136 25 6 -0.000000403 0.000000035 -0.000000126 26 6 -0.000000739 0.000000173 -0.000000252 27 6 -0.000000647 0.000000205 -0.000000205 28 6 -0.000000256 0.000000026 -0.000000056 29 6 0.000000066 -0.000000086 0.000000085 30 6 0.000000006 -0.000000094 0.000000042 31 6 -0.000000113 -0.000000043 -0.000000254 32 1 -0.000000206 -0.000000161 -0.000000032 33 1 0.000000806 -0.000000810 0.000000454 34 1 -0.000000202 0.000000664 -0.000000229 35 1 0.000001113 0.000001139 0.000000073 36 1 0.000000296 -0.000000500 0.000000235 37 1 -0.000001168 0.000000318 -0.000000402 38 1 -0.000001072 0.000000287 -0.000000384 39 1 -0.000000936 0.000000282 -0.000000355 40 1 0.000000426 -0.000000228 0.000000171 41 1 0.000000286 -0.000000201 0.000000125 42 1 0.000000376 -0.000000833 0.000000318 43 1 -0.000000187 -0.000000956 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001431 RMS 0.000000462 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 0.000000032 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 29 DE= -6.14D-11 DEPred=-7.50D-11 R= 8.18D-01 Trust test= 8.18D-01 RLast= 2.03D-04 DXMaxT set to 5.82D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00045 0.00300 0.00344 0.00910 0.01104 Eigenvalues --- 0.01299 0.01480 0.01562 0.01680 0.01804 Eigenvalues --- 0.01881 0.01902 0.01972 0.02074 0.02098 Eigenvalues --- 0.02119 0.02170 0.02188 0.02205 0.02216 Eigenvalues --- 0.02232 0.02238 0.02246 0.02302 0.02389 Eigenvalues --- 0.02437 0.02466 0.02535 0.02562 0.02613 Eigenvalues --- 0.02904 0.03799 0.04299 0.05374 0.05664 Eigenvalues --- 0.05723 0.05908 0.06493 0.06693 0.07439 Eigenvalues --- 0.08274 0.08540 0.09270 0.10488 0.12664 Eigenvalues --- 0.13130 0.14827 0.15815 0.15962 0.15994 Eigenvalues --- 0.15999 0.16004 0.16008 0.16019 0.16089 Eigenvalues --- 0.16673 0.17393 0.17929 0.19866 0.21050 Eigenvalues --- 0.22055 0.22637 0.22744 0.23017 0.23707 Eigenvalues --- 0.23977 0.24080 0.24425 0.24537 0.24993 Eigenvalues --- 0.25074 0.25630 0.25882 0.26342 0.27797 Eigenvalues --- 0.29340 0.30234 0.30856 0.31818 0.32836 Eigenvalues --- 0.33348 0.34128 0.34369 0.34996 0.35029 Eigenvalues --- 0.35262 0.35337 0.35397 0.35410 0.35475 Eigenvalues --- 0.35511 0.35584 0.35674 0.35824 0.35869 Eigenvalues --- 0.36003 0.36188 0.36531 0.40843 0.42334 Eigenvalues --- 0.42745 0.44139 0.45482 0.46068 0.46288 Eigenvalues --- 0.46881 0.47706 0.48430 0.49371 0.49899 Eigenvalues --- 0.50956 0.51474 0.51684 0.52637 0.53631 Eigenvalues --- 0.54999 0.56324 0.57667 0.58701 0.61904 Eigenvalues --- 0.64893 0.67100 1.34140 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.49318420D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85919 0.14081 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 -0.00000 0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 0.00000 -0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 0.00000 0.00000 2.74604 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0.00000 -0.00000 -0.00000 D110 3.14109 0.00000 -0.00000 0.00000 -0.00000 3.14109 D111 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D112 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.540859D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681386 5.296135 7.291147 2 9 0 -1.137535 7.904967 3.756123 3 9 0 3.818338 9.714345 3.895152 4 8 0 3.133413 5.687223 4.876704 5 1 0 3.391167 5.429058 3.965725 6 7 0 5.358894 7.366270 0.981253 7 7 0 4.540817 5.973097 2.545051 8 7 0 5.011683 7.104874 3.122683 9 7 0 2.004543 7.550160 8.468184 10 7 0 -0.402218 9.353911 15.460046 11 6 0 4.769155 6.181543 1.262321 12 6 0 5.489052 7.920810 2.171435 13 6 0 4.924410 7.275555 4.563124 14 6 0 3.515677 7.001735 5.052191 15 6 0 2.372603 8.051828 4.905971 16 6 0 1.032751 7.532416 4.538632 17 6 0 0.076634 8.366323 4.096362 18 6 0 0.271807 9.798964 4.214793 19 6 0 1.548618 10.216392 4.189272 20 6 0 2.585962 9.405626 4.365740 21 6 0 3.013387 7.630619 6.283465 22 6 0 2.262694 6.939597 7.351495 23 6 0 1.047655 5.496001 8.873051 24 6 0 1.313249 6.747722 9.348478 25 6 0 0.937738 7.291098 10.666805 26 6 0 0.270390 6.511226 11.617343 27 6 0 -0.076464 7.036800 12.849075 28 6 0 0.242498 8.363437 13.153817 29 6 0 0.909835 9.151754 12.213036 30 6 0 1.251917 8.616312 10.983117 31 6 0 -0.114369 8.912071 14.430066 32 1 0 4.500597 5.453285 0.510681 33 1 0 5.907914 8.892263 2.387981 34 1 0 0.829471 6.475455 4.642597 35 1 0 -0.577690 10.416194 4.500385 36 1 0 3.614092 8.436821 6.690998 37 1 0 0.524804 4.685882 9.358431 38 1 0 0.017747 5.479902 11.399539 39 1 0 -0.593210 6.425045 13.579400 40 1 0 1.156789 10.180256 12.449854 41 1 0 1.768714 9.220181 10.248051 42 1 0 5.254241 8.281142 4.805015 43 1 0 5.585844 6.551702 5.046412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220030 0.000000 3 F 5.968243 5.277675 0.000000 4 O 2.844446 4.941162 4.201223 0.000000 5 H 3.741584 5.165578 4.307103 0.981309 0.000000 6 N 7.591066 7.084750 4.046922 4.790250 4.065933 7 N 5.582119 6.119027 4.042485 2.738451 1.906827 8 N 5.633694 6.233320 2.971551 2.934999 2.478942 9 N 2.563294 5.674686 5.374586 4.200430 5.166618 10 N 9.356167 11.816173 12.316241 11.745315 12.724530 11 C 6.831180 6.639143 4.507387 3.997971 3.126257 12 C 6.899181 6.813453 2.996540 4.225686 3.718794 13 C 4.677330 6.147730 2.759942 2.414291 2.473311 14 C 3.359556 4.914062 2.964557 1.380167 1.915521 15 C 3.709540 3.696591 2.424019 2.484158 2.966556 16 C 3.605276 2.336933 3.596439 2.816347 3.211614 17 C 4.712529 1.342690 3.982211 4.138889 4.430657 18 C 5.632613 2.404963 3.561912 5.053051 5.374804 19 C 5.817919 3.570115 2.343115 4.847423 5.134542 20 C 5.124859 4.060547 1.354810 3.793059 4.076942 21 C 2.870447 4.867533 3.270152 2.402118 3.218929 22 C 1.744284 5.041845 4.697400 2.907092 3.875386 23 C 1.715803 6.063095 7.088765 4.511956 5.438601 24 C 2.544649 6.214499 6.694407 4.943118 5.918669 25 C 3.990984 7.241624 7.747598 6.396771 7.375024 26 C 4.709918 8.107007 9.081858 7.369674 8.334122 27 C 6.083627 9.195726 10.124795 8.699620 9.670740 28 C 6.771236 9.509539 10.016709 9.166794 10.146217 29 C 6.299688 8.790084 8.829671 8.412434 9.382622 30 C 4.983840 7.644929 7.617837 7.029074 7.998673 31 C 8.201456 10.770060 11.273608 10.593133 11.572493 32 H 7.344887 6.952134 5.484228 4.581056 3.628878 33 H 7.405182 7.244647 2.704387 4.915677 4.562574 34 H 3.021816 2.588137 4.470169 2.446276 2.848752 35 H 6.253541 2.678360 4.492657 6.023044 6.396031 36 H 3.736233 5.610197 3.080672 3.329115 4.064904 37 H 2.446171 6.671711 8.122821 5.281421 6.152205 38 H 4.436254 8.101693 9.417581 7.231718 8.163586 39 H 6.781618 9.949032 11.138488 9.495737 10.454185 40 H 7.123348 9.274795 8.971279 9.024799 9.977313 41 H 4.914167 7.233340 6.693616 6.572334 7.514825 42 H 5.277917 6.488180 2.223452 3.351338 3.508537 43 H 4.675476 6.978538 3.801550 2.605867 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633500 6.149435 0.000000 10 N 15.709124 14.235892 13.659393 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838409 15.439638 12 C 1.319465 2.198255 1.341084 7.206125 14.606438 13 C 3.609266 2.432316 1.453140 4.883700 12.305911 14 C 4.483623 2.897371 2.443701 3.775355 11.366885 15 C 4.979089 3.820499 3.322887 3.616145 10.990158 16 C 5.603398 4.325780 4.244950 4.047971 11.164867 17 C 6.213396 5.297455 5.185944 4.847245 11.416565 18 C 6.500173 5.970741 5.560328 5.113788 11.274222 19 C 5.738710 5.446308 4.776188 5.062188 11.470832 20 C 4.827305 4.349554 3.566899 4.539917 11.489801 21 C 5.803855 4.365336 3.776259 2.407746 9.942120 22 C 7.095667 5.406096 5.046495 1.298624 8.870133 23 C 9.185051 7.243852 7.167198 2.301982 7.770078 24 C 9.314521 7.569931 7.250275 1.377212 6.861947 25 C 10.647168 8.982327 8.575866 2.457462 5.387564 26 C 11.821607 10.041545 9.746359 3.742175 4.826969 27 C 13.057445 11.341238 10.977093 4.877124 3.506036 28 C 13.241720 11.693382 11.178226 5.071625 2.591407 29 C 12.212085 10.805453 10.180834 4.217511 3.507909 30 C 10.884262 9.434215 8.843456 2.833375 4.829400 31 C 14.601941 13.098164 12.545886 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599362 16.209133 33 H 2.146849 3.227252 2.130206 7.348906 14.522733 34 H 5.891915 4.292570 4.494130 4.143779 11.261428 35 H 7.545155 7.054329 6.641084 5.534032 11.012421 36 H 6.065608 4.910971 4.057119 2.556405 9.688550 37 H 10.036434 8.012954 8.054077 3.344586 7.738189 38 H 11.858622 9.955068 9.802361 4.101972 5.627791 39 H 13.965198 12.178643 11.883599 5.842836 3.485909 40 H 12.534154 11.280823 10.550559 4.846626 3.489212 41 H 10.109398 8.807061 8.109392 2.452042 5.647629 42 H 3.933077 3.308094 2.067046 4.951129 12.110989 43 H 4.152173 2.771944 2.082400 5.052837 12.335033 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745272 4.148145 2.689212 1.559069 0.000000 16 C 5.149737 5.060938 3.900203 2.590422 1.483215 17 C 5.901255 5.761779 4.990849 3.821352 2.454761 18 C 6.482975 5.909520 5.304304 4.364450 2.818431 19 C 5.934552 4.986821 4.492690 3.866261 2.424448 20 C 4.979181 3.930341 3.169306 2.667260 1.473140 21 C 5.513114 4.808526 2.595699 1.470995 1.576550 22 C 6.628351 6.181035 3.869447 2.619280 2.688816 23 C 8.499573 8.397462 6.063952 4.791381 4.901578 24 C 8.811912 8.385906 6.018198 4.834593 4.749610 25 C 10.215439 9.658277 7.290317 6.184933 5.985379 26 C 11.294869 10.883315 8.485641 7.339871 7.199672 27 C 12.588264 12.073461 9.681051 8.584644 8.373836 28 C 12.909646 12.179284 9.843973 8.843318 8.524167 29 C 11.984768 11.104873 8.840706 7.917745 7.532777 30 C 10.620403 9.802183 7.516725 6.550371 6.205344 31 C 14.307135 13.514990 11.199287 10.235778 9.880963 32 H 1.080485 3.134299 4.463472 4.898273 5.531668 33 H 3.148315 1.079842 2.883101 4.049063 4.420976 34 H 5.199401 5.468765 4.173129 2.767750 2.221615 35 H 7.550237 6.961057 6.335666 5.358981 3.802494 36 H 5.990909 4.920183 2.755599 2.180561 2.208130 37 H 9.262749 9.314582 7.004135 5.731684 5.879486 38 H 11.217459 11.002324 8.604434 7.405425 7.370657 39 H 13.435948 13.014334 10.604750 9.483080 9.309718 40 H 12.417721 11.380664 9.210471 8.390040 7.932124 41 H 9.948835 8.986713 6.786633 5.913573 5.501596 42 H 4.146602 2.668468 1.085590 2.172690 2.892510 43 H 3.888874 3.185799 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734863 4.061697 3.635576 2.647831 22 C 3.126722 4.172565 4.688124 4.609441 3.885941 23 C 4.788987 5.656712 6.388802 6.668646 6.161770 24 C 4.881500 5.633277 6.062128 6.221292 5.788949 25 C 6.133658 6.713295 6.954230 7.133650 6.847722 26 C 7.192508 7.748812 8.099813 8.398712 8.144027 27 C 8.398777 8.854438 9.072027 9.367118 9.201458 28 C 8.691174 9.058974 9.053603 9.246754 9.154686 29 C 7.844350 8.197043 8.049710 8.119254 8.028319 30 C 6.538673 6.990793 6.940424 6.986030 6.796497 31 C 10.052850 10.349868 10.260970 10.456607 10.431972 32 H 5.707288 6.396432 7.105494 6.703238 5.843655 33 H 5.499245 6.099099 5.993751 4.899125 3.900056 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387564 4.376973 3.700228 2.720746 37 H 5.620607 6.437070 7.257039 7.639041 7.172957 38 H 7.232917 7.853107 8.386859 8.761613 8.454666 39 H 9.252324 9.702848 9.991368 10.350664 10.192278 40 H 8.343493 8.616143 8.291248 8.269949 8.245938 41 H 5.998971 6.437041 6.243070 6.144077 5.941706 42 H 4.295640 5.226573 5.241831 4.225633 2.928675 43 H 4.685114 5.877656 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474535 0.000000 26 C 6.101421 4.727603 3.027534 2.508233 1.398955 27 C 7.280594 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214923 4.270556 2.796158 29 C 6.472912 5.509849 4.953687 3.761357 2.419432 30 C 5.114792 4.125739 3.772326 2.483433 1.398198 31 C 8.819982 7.723163 6.625726 5.704826 4.230439 32 H 6.346465 7.349427 9.047313 9.483745 10.918717 33 H 5.014462 6.460419 8.787084 8.611534 9.788019 34 H 2.965862 3.099627 4.347836 4.738511 6.080138 35 H 4.882073 5.318208 6.780136 6.366894 7.077251 36 H 1.084846 2.122313 4.471730 3.899889 4.927737 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306636 4.853571 2.728390 2.737252 2.159563 39 H 8.227492 6.870789 5.070038 4.651818 3.402507 40 H 6.926180 6.141511 5.894715 4.628747 3.402129 41 H 4.449030 3.719559 4.034856 2.670156 2.141784 42 H 2.762322 4.151345 6.480840 6.206920 7.346630 43 H 3.051540 4.062905 6.029331 6.066405 7.330786 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931967 13.254923 13.654643 12.787390 11.411862 33 H 11.073940 12.193852 12.177020 11.026325 9.779101 34 H 6.997209 8.275392 8.737841 8.029980 6.705515 35 H 8.162053 9.020652 8.931316 7.955911 6.972292 36 H 6.257566 7.314518 7.289791 6.190075 4.902486 37 H 2.915354 4.251228 5.292358 5.314229 4.314694 38 H 1.083926 2.129310 3.382717 3.865241 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624337 9.729939 9.737907 8.631952 7.368846 43 H 8.451794 9.652907 9.877436 8.943480 7.634790 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464030 4.163096 0.000000 34 H 10.130275 5.620919 6.059277 0.000000 35 H 10.053637 8.144766 6.989112 4.186854 0.000000 36 H 8.603514 6.919805 4.897449 3.974546 5.127157 37 H 6.632548 9.730289 9.760056 5.053166 7.592929 38 H 4.580538 11.775563 11.293647 6.877957 8.504107 39 H 2.671744 14.059965 13.175722 9.049475 9.917561 40 H 2.673083 13.269106 11.201492 8.647887 8.139910 41 H 4.596757 10.792084 8.889388 6.311641 6.322320 42 H 11.039096 5.196736 2.577365 4.781786 6.217931 43 H 11.230171 4.791361 3.556573 4.774093 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621739 2.248043 0.000000 39 H 8.318576 4.700130 2.453234 0.000000 40 H 6.499409 6.335964 4.949131 4.294179 0.000000 41 H 4.083099 4.785248 4.287364 4.948671 2.478736 42 H 2.504248 7.485123 8.874433 10.706429 8.879151 43 H 3.185302 6.905717 8.515556 10.536064 9.359161 41 42 43 41 H 0.000000 42 H 6.531259 0.000000 43 H 6.982000 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185733 0.0636830 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3569624676 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000014 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3442 1160. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2347 1827. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000885 0.000000089 -0.000000232 2 9 0.000000350 0.000001409 -0.000000251 3 9 0.000001010 -0.000000217 0.000000360 4 8 -0.000000426 -0.000000040 -0.000000149 5 1 -0.000000479 -0.000000133 -0.000000048 6 7 0.000000390 -0.000000399 0.000000199 7 7 -0.000000077 -0.000000428 -0.000000001 8 7 0.000000152 -0.000000499 0.000000143 9 7 -0.000000122 -0.000000137 0.000000018 10 7 -0.000000046 -0.000000041 -0.000000197 11 6 -0.000000065 -0.000000419 0.000000175 12 6 0.000000453 -0.000000662 0.000000332 13 6 0.000000079 -0.000000709 0.000000182 14 6 -0.000000148 -0.000000412 -0.000000044 15 6 0.000000447 0.000000192 0.000000027 16 6 0.000000123 0.000000663 -0.000000089 17 6 0.000000524 0.000000912 -0.000000070 18 6 0.000000951 0.000000899 0.000000098 19 6 0.000001154 0.000000510 0.000000224 20 6 0.000000670 0.000000030 0.000000193 21 6 0.000000077 -0.000000229 0.000000010 22 6 -0.000000224 -0.000000023 -0.000000027 23 6 -0.000000846 0.000000208 -0.000000335 24 6 -0.000000499 0.000000038 -0.000000105 25 6 -0.000000405 0.000000055 -0.000000130 26 6 -0.000000694 0.000000178 -0.000000349 27 6 -0.000000686 0.000000078 -0.000000221 28 6 -0.000000233 -0.000000001 -0.000000126 29 6 0.000000144 -0.000000003 -0.000000033 30 6 -0.000000015 -0.000000178 -0.000000021 31 6 -0.000000270 0.000000160 0.000000269 32 1 -0.000000171 -0.000000155 -0.000000023 33 1 0.000000771 -0.000000787 0.000000439 34 1 -0.000000184 0.000000656 -0.000000222 35 1 0.000001134 0.000001153 0.000000050 36 1 0.000000329 -0.000000462 0.000000224 37 1 -0.000001184 0.000000316 -0.000000418 38 1 -0.000001045 0.000000268 -0.000000353 39 1 -0.000000909 0.000000256 -0.000000303 40 1 0.000000394 -0.000000178 0.000000178 41 1 0.000000249 -0.000000173 0.000000118 42 1 0.000000387 -0.000000821 0.000000317 43 1 -0.000000175 -0.000000966 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001409 RMS 0.000000457 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 0.000000047 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 30 DE= -1.86D-11 DEPred=-4.54D-12 R= 4.11D+00 Trust test= 4.11D+00 RLast= 4.31D-05 DXMaxT set to 5.82D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00070 0.00254 0.00398 0.00838 0.01111 Eigenvalues --- 0.01312 0.01480 0.01542 0.01671 0.01804 Eigenvalues --- 0.01880 0.01900 0.01978 0.02074 0.02098 Eigenvalues --- 0.02119 0.02170 0.02189 0.02203 0.02212 Eigenvalues --- 0.02223 0.02234 0.02239 0.02275 0.02386 Eigenvalues --- 0.02437 0.02465 0.02536 0.02563 0.02613 Eigenvalues --- 0.02897 0.03794 0.04186 0.05326 0.05670 Eigenvalues --- 0.05702 0.05892 0.06503 0.06666 0.07434 Eigenvalues --- 0.08236 0.08249 0.09266 0.10427 0.12409 Eigenvalues --- 0.13115 0.14580 0.15811 0.15924 0.15994 Eigenvalues --- 0.15998 0.16002 0.16007 0.16013 0.16073 Eigenvalues --- 0.16565 0.17419 0.17969 0.19772 0.21019 Eigenvalues --- 0.22043 0.22527 0.22748 0.22991 0.23714 Eigenvalues --- 0.23918 0.24035 0.24400 0.24455 0.24997 Eigenvalues --- 0.25102 0.25567 0.25882 0.26387 0.27785 Eigenvalues --- 0.29150 0.30218 0.30743 0.31833 0.32762 Eigenvalues --- 0.33327 0.34095 0.34367 0.34972 0.35020 Eigenvalues --- 0.35230 0.35329 0.35384 0.35410 0.35476 Eigenvalues --- 0.35498 0.35591 0.35670 0.35800 0.35860 Eigenvalues --- 0.36004 0.36198 0.36519 0.40862 0.42376 Eigenvalues --- 0.42742 0.43580 0.44283 0.46070 0.46251 Eigenvalues --- 0.46817 0.47568 0.48413 0.49088 0.49502 Eigenvalues --- 0.50802 0.51360 0.51441 0.52632 0.53501 Eigenvalues --- 0.54848 0.56265 0.57271 0.58707 0.61278 Eigenvalues --- 0.64876 0.66957 1.33993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.14061658D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12359 0.87641 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 -0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 0.00000 -0.00000 2.74604 R13 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-0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D112 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.626886D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681379 5.296137 7.291145 2 9 0 -1.137534 7.904973 3.756120 3 9 0 3.818341 9.714345 3.895154 4 8 0 3.133411 5.687224 4.876702 5 1 0 3.391167 5.429057 3.965725 6 7 0 5.358893 7.366268 0.981254 7 7 0 4.540822 5.973093 2.545053 8 7 0 5.011684 7.104872 3.122685 9 7 0 2.004542 7.550160 8.468184 10 7 0 -0.402215 9.353910 15.460048 11 6 0 4.769159 6.181539 1.262322 12 6 0 5.489049 7.920810 2.171435 13 6 0 4.924410 7.275553 4.563125 14 6 0 3.515677 7.001734 5.052191 15 6 0 2.372604 8.051829 4.905970 16 6 0 1.032752 7.532419 4.538631 17 6 0 0.076635 8.366327 4.096360 18 6 0 0.271809 9.798968 4.214793 19 6 0 1.548622 10.216395 4.189273 20 6 0 2.585965 9.405627 4.365741 21 6 0 3.013386 7.630619 6.283464 22 6 0 2.262691 6.939597 7.351494 23 6 0 1.047649 5.496003 8.873049 24 6 0 1.313247 6.747722 9.348477 25 6 0 0.937737 7.291097 10.666805 26 6 0 0.270399 6.511222 11.617347 27 6 0 -0.076455 7.036796 12.849080 28 6 0 0.242499 8.363436 13.153817 29 6 0 0.909827 9.151756 12.213032 30 6 0 1.251908 8.616315 10.983114 31 6 0 -0.114367 8.912070 14.430067 32 1 0 4.500603 5.453279 0.510683 33 1 0 5.907907 8.892264 2.387981 34 1 0 0.829470 6.475458 4.642594 35 1 0 -0.577687 10.416198 4.500385 36 1 0 3.614091 8.436820 6.690999 37 1 0 0.524795 4.685885 9.358428 38 1 0 0.017763 5.479896 11.399546 39 1 0 -0.593193 6.425039 13.579407 40 1 0 1.156774 10.180260 12.449848 41 1 0 1.768698 9.220185 10.248045 42 1 0 5.254241 8.281140 4.805016 43 1 0 5.585843 6.551700 5.046413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220028 0.000000 3 F 5.968243 5.277675 0.000000 4 O 2.844446 4.941162 4.201223 0.000000 5 H 3.741585 5.165581 4.307105 0.981309 0.000000 6 N 7.591065 7.084747 4.046922 4.790248 4.065931 7 N 5.582121 6.119033 4.042490 2.738452 1.906827 8 N 5.633695 6.233320 2.971553 2.934999 2.478941 9 N 2.563294 5.674688 5.374585 4.200430 5.166618 10 N 9.356167 11.816177 12.316240 11.745315 12.724530 11 C 6.831180 6.639146 4.507391 3.997970 3.126256 12 C 6.899180 6.813448 2.996538 4.225685 3.718792 13 C 4.677331 6.147730 2.759942 2.414291 2.473311 14 C 3.359557 4.914062 2.964557 1.380167 1.915522 15 C 3.709540 3.696591 2.424019 2.484158 2.966557 16 C 3.605275 2.336933 3.596439 2.816347 3.211616 17 C 4.712528 1.342690 3.982211 4.138890 4.430659 18 C 5.632611 2.404963 3.561912 5.053051 5.374806 19 C 5.817918 3.570115 2.343115 4.847423 5.134545 20 C 5.124858 4.060547 1.354810 3.793060 4.076943 21 C 2.870447 4.867533 3.270152 2.402118 3.218929 22 C 1.744284 5.041845 4.697400 2.907092 3.875387 23 C 1.715803 6.063095 7.088764 4.511956 5.438601 24 C 2.544649 6.214500 6.694407 4.943119 5.918670 25 C 3.990984 7.241626 7.747597 6.396771 7.375024 26 C 4.709918 8.107016 9.081859 7.369674 8.334122 27 C 6.083627 9.195734 10.124796 8.699620 9.670740 28 C 6.771235 9.509542 10.016709 9.166794 10.146218 29 C 6.299688 8.790080 8.829669 8.412434 9.382623 30 C 4.983840 7.644925 7.617836 7.029074 7.998674 31 C 8.201456 10.770063 11.273607 10.593133 11.572493 32 H 7.344888 6.952140 5.484233 4.581055 3.628877 33 H 7.405180 7.244639 2.704381 4.915674 4.562572 34 H 3.021815 2.588137 4.470169 2.446276 2.848754 35 H 6.253539 2.678360 4.492657 6.023044 6.396033 36 H 3.736233 5.610197 3.080672 3.329115 4.064904 37 H 2.446171 6.671710 8.122821 5.281422 6.152206 38 H 4.436254 8.101708 9.417582 7.231718 8.163586 39 H 6.781618 9.949044 11.138489 9.495737 10.454186 40 H 7.123348 9.274788 8.971277 9.024799 9.977313 41 H 4.914167 7.233329 6.693613 6.572334 7.514825 42 H 5.277918 6.488179 2.223451 3.351338 3.508537 43 H 4.675478 6.978538 3.801550 2.605868 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206071 6.633501 6.149435 0.000000 10 N 15.709123 14.235892 13.659392 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439639 12 C 1.319465 2.198255 1.341084 7.206123 14.606437 13 C 3.609266 2.432315 1.453140 4.883700 12.305910 14 C 4.483621 2.897373 2.443700 3.775355 11.366885 15 C 4.979088 3.820503 3.322887 3.616145 10.990158 16 C 5.603395 4.325785 4.244951 4.047973 11.164869 17 C 6.213393 5.297461 5.185945 4.847247 11.416567 18 C 6.500171 5.970747 5.560329 5.113788 11.274224 19 C 5.738709 5.446314 4.776189 5.062189 11.470833 20 C 4.827304 4.349559 3.566900 4.539918 11.489802 21 C 5.803854 4.365338 3.776259 2.407746 9.942120 22 C 7.095666 5.406098 5.046495 1.298624 8.870133 23 C 9.185050 7.243853 7.167198 2.301982 7.770078 24 C 9.314520 7.569932 7.250275 1.377212 6.861947 25 C 10.647167 8.982328 8.575866 2.457462 5.387564 26 C 11.821605 10.041545 9.746358 3.742175 4.826969 27 C 13.057444 11.341238 10.977092 4.877124 3.506036 28 C 13.241719 11.693383 11.178226 5.071624 2.591407 29 C 12.212084 10.805455 10.180834 4.217511 3.507909 30 C 10.884261 9.434217 8.843456 2.833375 4.829400 31 C 14.601940 13.098165 12.545886 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209135 33 H 2.146849 3.227252 2.130206 7.348903 14.522730 34 H 5.891912 4.292574 4.494130 4.143780 11.261431 35 H 7.545154 7.054336 6.641085 5.534032 11.012422 36 H 6.065608 4.910972 4.057119 2.556404 9.688549 37 H 10.036433 8.012955 8.054078 3.344586 7.738189 38 H 11.858621 9.955067 9.802359 4.101971 5.627791 39 H 13.965196 12.178643 11.883597 5.842836 3.485909 40 H 12.534153 11.280825 10.550560 4.846626 3.489212 41 H 10.109398 8.807064 8.109394 2.452043 5.647629 42 H 3.933077 3.308094 2.067046 4.951129 12.110988 43 H 4.152174 2.771941 2.082400 5.052836 12.335031 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540739 0.000000 14 C 4.075174 3.610769 1.516144 0.000000 15 C 4.745274 4.148142 2.689212 1.559069 0.000000 16 C 5.149739 5.060934 3.900203 2.590422 1.483215 17 C 5.901258 5.761775 4.990849 3.821352 2.454761 18 C 6.482979 5.909516 5.304304 4.364450 2.818431 19 C 5.934556 4.986818 4.492690 3.866261 2.424448 20 C 4.979185 3.930338 3.169306 2.667260 1.473140 21 C 5.513115 4.808524 2.595699 1.470995 1.576550 22 C 6.628352 6.181034 3.869447 2.619280 2.688816 23 C 8.499573 8.397461 6.063952 4.791382 4.901577 24 C 8.811912 8.385904 6.018198 4.834593 4.749610 25 C 10.215439 9.658276 7.290316 6.184933 5.985380 26 C 11.294869 10.883313 8.485639 7.339871 7.199674 27 C 12.588263 12.073459 9.681048 8.584644 8.373838 28 C 12.909647 12.179283 9.843972 8.843318 8.524167 29 C 11.984768 11.104872 8.840707 7.917746 7.532776 30 C 10.620403 9.802182 7.516726 6.550371 6.205342 31 C 14.307135 13.514989 11.199286 10.235778 9.880964 32 H 1.080485 3.134299 4.463472 4.898274 5.531672 33 H 3.148315 1.079842 2.883102 4.049060 4.420970 34 H 5.199402 5.468761 4.173129 2.767750 2.221615 35 H 7.550241 6.961053 6.335666 5.358981 3.802494 36 H 5.990910 4.920182 2.755598 2.180561 2.208130 37 H 9.262749 9.314581 7.004136 5.731684 5.879486 38 H 11.217458 11.002321 8.604431 7.405424 7.370661 39 H 13.435948 13.014332 10.604747 9.483080 9.309721 40 H 12.417722 11.380663 9.210473 8.390040 7.932122 41 H 9.948836 8.986713 6.786636 5.913574 5.501592 42 H 4.146602 2.668468 1.085590 2.172690 2.892509 43 H 3.888873 3.185801 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734862 4.061696 3.635576 2.647831 22 C 3.126722 4.172565 4.688124 4.609441 3.885941 23 C 4.788987 5.656711 6.388801 6.668645 6.161769 24 C 4.881501 5.633278 6.062128 6.221292 5.788949 25 C 6.133660 6.713297 6.954231 7.133650 6.847722 26 C 7.192513 7.748819 8.099819 8.398717 8.144030 27 C 8.398782 8.854444 9.072033 9.367122 9.201460 28 C 8.691175 9.058976 9.053605 9.246754 9.154687 29 C 7.844348 8.197040 8.049706 8.119250 8.028317 30 C 6.538671 6.990789 6.940419 6.986026 6.796495 31 C 10.052851 10.349870 10.260971 10.456608 10.431972 32 H 5.707292 6.396438 7.105500 6.703245 5.843660 33 H 5.499238 6.099091 5.993743 4.899117 3.900049 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387564 4.376973 3.700228 2.720746 37 H 5.620607 6.437069 7.257037 7.639039 7.172957 38 H 7.232926 7.853119 8.386870 8.761620 8.454670 39 H 9.252331 9.702858 9.991377 10.350670 10.192281 40 H 8.343489 8.616137 8.291241 8.269943 8.245934 41 H 5.998965 6.437031 6.243059 6.144069 5.941701 42 H 4.295640 5.226572 5.241831 4.225632 2.928674 43 H 4.685114 5.877656 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474535 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280594 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214923 4.270556 2.796158 29 C 6.472912 5.509849 4.953687 3.761356 2.419432 30 C 5.114793 4.125739 3.772326 2.483433 1.398198 31 C 8.819982 7.723163 6.625726 5.704826 4.230439 32 H 6.346466 7.349428 9.047313 9.483745 10.918718 33 H 5.014459 6.460416 8.787082 8.611532 9.788016 34 H 2.965862 3.099627 4.347836 4.738512 6.080140 35 H 4.882072 5.318208 6.780135 6.366894 7.077252 36 H 1.084846 2.122313 4.471730 3.899888 4.927737 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306636 4.853571 2.728391 2.737251 2.159563 39 H 8.227492 6.870789 5.070038 4.651818 3.402507 40 H 6.926180 6.141511 5.894715 4.628747 3.402129 41 H 4.449030 3.719559 4.034856 2.670156 2.141784 42 H 2.762322 4.151345 6.480841 6.206919 7.346630 43 H 3.051540 4.062905 6.029332 6.066404 7.330784 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931968 13.254924 13.654644 12.787391 11.411863 33 H 11.073936 12.193849 12.177017 11.026322 9.779099 34 H 6.997215 8.275397 8.737844 8.029979 6.705513 35 H 8.162061 9.020659 8.931317 7.955906 6.972286 36 H 6.257564 7.314517 7.289790 6.190075 4.902487 37 H 2.915354 4.251228 5.292358 5.314228 4.314693 38 H 1.083926 2.129310 3.382717 3.865241 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624335 9.729937 9.737906 8.631953 7.368847 43 H 8.451790 9.652903 9.877435 8.943481 7.634791 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464027 4.163096 0.000000 34 H 10.130277 5.620922 6.059271 0.000000 35 H 10.053638 8.144772 6.989103 4.186854 0.000000 36 H 8.603513 6.919806 4.897447 3.974546 5.127157 37 H 6.632548 9.730289 9.760054 5.053166 7.592927 38 H 4.580538 11.775564 11.293643 6.877966 8.504120 39 H 2.671744 14.059965 13.175718 9.049483 9.917572 40 H 2.673083 13.269107 11.201490 8.647884 8.139901 41 H 4.596757 10.792085 8.889387 6.311636 6.322307 42 H 11.039096 5.196736 2.577365 4.781785 6.217931 43 H 11.230169 4.791359 3.556575 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621737 2.248044 0.000000 39 H 8.318574 4.700130 2.453234 0.000000 40 H 6.499410 6.335964 4.949131 4.294179 0.000000 41 H 4.083101 4.785248 4.287364 4.948671 2.478736 42 H 2.504248 7.485124 8.874430 10.706425 8.879153 43 H 3.185301 6.905718 8.515549 10.536058 9.359164 41 42 43 41 H 0.000000 42 H 6.531262 0.000000 43 H 6.982004 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185732 0.0636830 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3569171421 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000011 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2626 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2540 892. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000827 0.000000091 -0.000000231 2 9 0.000000350 0.000001408 -0.000000237 3 9 0.000000991 -0.000000231 0.000000329 4 8 -0.000000426 -0.000000058 -0.000000157 5 1 -0.000000490 -0.000000121 -0.000000040 6 7 0.000000461 -0.000000464 0.000000191 7 7 -0.000000233 -0.000000346 -0.000000007 8 7 0.000000156 -0.000000537 0.000000170 9 7 -0.000000155 -0.000000107 -0.000000036 10 7 -0.000000074 -0.000000024 -0.000000150 11 6 -0.000000074 -0.000000380 0.000000137 12 6 0.000000530 -0.000000689 0.000000338 13 6 0.000000071 -0.000000687 0.000000197 14 6 -0.000000139 -0.000000417 -0.000000016 15 6 0.000000426 0.000000192 0.000000034 16 6 0.000000127 0.000000653 -0.000000090 17 6 0.000000535 0.000000925 -0.000000068 18 6 0.000000962 0.000000885 0.000000098 19 6 0.000001095 0.000000535 0.000000180 20 6 0.000000731 0.000000030 0.000000232 21 6 0.000000068 -0.000000239 0.000000033 22 6 -0.000000244 -0.000000028 -0.000000030 23 6 -0.000000819 0.000000175 -0.000000320 24 6 -0.000000510 0.000000046 -0.000000120 25 6 -0.000000397 0.000000060 -0.000000125 26 6 -0.000000748 0.000000185 -0.000000314 27 6 -0.000000700 0.000000202 -0.000000205 28 6 -0.000000252 0.000000022 -0.000000074 29 6 0.000000120 -0.000000080 0.000000067 30 6 0.000000027 -0.000000149 0.000000024 31 6 -0.000000199 0.000000072 0.000000055 32 1 -0.000000198 -0.000000140 -0.000000023 33 1 0.000000808 -0.000000808 0.000000439 34 1 -0.000000186 0.000000662 -0.000000215 35 1 0.000001140 0.000001152 0.000000043 36 1 0.000000328 -0.000000456 0.000000224 37 1 -0.000001171 0.000000303 -0.000000409 38 1 -0.000001081 0.000000271 -0.000000378 39 1 -0.000000938 0.000000273 -0.000000344 40 1 0.000000426 -0.000000208 0.000000175 41 1 0.000000288 -0.000000187 0.000000126 42 1 0.000000398 -0.000000820 0.000000318 43 1 -0.000000180 -0.000000966 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001408 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000028 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 31 DE= 3.18D-11 DEPred=-8.63D-12 R=-3.69D+00 Trust test=-3.69D+00 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00037 0.00267 0.00320 0.00909 0.01107 Eigenvalues --- 0.01305 0.01496 0.01547 0.01696 0.01804 Eigenvalues --- 0.01882 0.01905 0.01973 0.02074 0.02100 Eigenvalues --- 0.02119 0.02170 0.02190 0.02205 0.02216 Eigenvalues --- 0.02231 0.02236 0.02244 0.02323 0.02381 Eigenvalues --- 0.02448 0.02472 0.02535 0.02563 0.02615 Eigenvalues --- 0.02928 0.03824 0.04235 0.05420 0.05673 Eigenvalues --- 0.05741 0.05897 0.06523 0.06670 0.07449 Eigenvalues --- 0.08270 0.08631 0.09274 0.10531 0.12638 Eigenvalues --- 0.13140 0.14963 0.15823 0.15972 0.15994 Eigenvalues --- 0.16000 0.16004 0.16011 0.16021 0.16081 Eigenvalues --- 0.16808 0.17475 0.17948 0.19896 0.21065 Eigenvalues --- 0.22053 0.22710 0.22721 0.23007 0.23720 Eigenvalues --- 0.23965 0.24089 0.24410 0.24531 0.24995 Eigenvalues --- 0.25087 0.25749 0.25888 0.26471 0.27865 Eigenvalues --- 0.29361 0.30203 0.30876 0.31860 0.32823 Eigenvalues --- 0.33350 0.34226 0.34376 0.35001 0.35060 Eigenvalues --- 0.35263 0.35345 0.35396 0.35417 0.35475 Eigenvalues --- 0.35516 0.35602 0.35677 0.35810 0.35861 Eigenvalues --- 0.36006 0.36208 0.36627 0.40943 0.42367 Eigenvalues --- 0.42745 0.44844 0.45425 0.46079 0.46339 Eigenvalues --- 0.46868 0.47687 0.48442 0.49351 0.49945 Eigenvalues --- 0.50960 0.51356 0.51617 0.52665 0.53723 Eigenvalues --- 0.54868 0.56373 0.57853 0.58718 0.62058 Eigenvalues --- 0.64887 0.67156 1.34534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.54218049D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64458 0.35542 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 -0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 -0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 -0.00000 0.00000 2.49343 R9 2.56077 0.00000 -0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.181378D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681382 5.296135 7.291146 2 9 0 -1.137534 7.904970 3.756127 3 9 0 3.818340 9.714346 3.895155 4 8 0 3.133413 5.687222 4.876702 5 1 0 3.391169 5.429057 3.965724 6 7 0 5.358892 7.366271 0.981252 7 7 0 4.540821 5.973095 2.545050 8 7 0 5.011684 7.104874 3.122683 9 7 0 2.004545 7.550158 8.468184 10 7 0 -0.402220 9.353914 15.460044 11 6 0 4.769157 6.181543 1.262320 12 6 0 5.489049 7.920812 2.171434 13 6 0 4.924411 7.275553 4.563123 14 6 0 3.515678 7.001733 5.052190 15 6 0 2.372605 8.051827 4.905971 16 6 0 1.032752 7.532417 4.538634 17 6 0 0.076635 8.366324 4.096365 18 6 0 0.271808 9.798965 4.214799 19 6 0 1.548620 10.216393 4.189277 20 6 0 2.585964 9.405626 4.365743 21 6 0 3.013389 7.630617 6.283465 22 6 0 2.262695 6.939594 7.351495 23 6 0 1.047651 5.496001 8.873049 24 6 0 1.313249 6.747721 9.348477 25 6 0 0.937737 7.291097 10.666804 26 6 0 0.270394 6.511224 11.617345 27 6 0 -0.076461 7.036800 12.849076 28 6 0 0.242497 8.363438 13.153815 29 6 0 0.909830 9.151756 12.213032 30 6 0 1.251913 8.616313 10.983114 31 6 0 -0.114370 8.912073 14.430064 32 1 0 4.500600 5.453283 0.510680 33 1 0 5.907908 8.892266 2.387980 34 1 0 0.829471 6.475456 4.642597 35 1 0 -0.577688 10.416195 4.500392 36 1 0 3.614094 8.436818 6.690999 37 1 0 0.524797 4.685884 9.358428 38 1 0 0.017754 5.479900 11.399543 39 1 0 -0.593203 6.425044 13.579403 40 1 0 1.156781 10.180259 12.449848 41 1 0 1.768706 9.220182 10.248046 42 1 0 5.254242 8.281140 4.805014 43 1 0 5.585845 6.551701 5.046410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220026 0.000000 3 F 5.968243 5.277675 0.000000 4 O 2.844448 4.941162 4.201224 0.000000 5 H 3.741587 5.165581 4.307105 0.981309 0.000000 6 N 7.591067 7.084750 4.046923 4.790249 4.065932 7 N 5.582122 6.119033 4.042489 2.738452 1.906827 8 N 5.633696 6.233321 2.971553 2.934999 2.478941 9 N 2.563294 5.674685 5.374584 4.200431 5.166619 10 N 9.356167 11.816167 12.316236 11.745317 12.724531 11 C 6.831182 6.639147 4.507391 3.997970 3.126256 12 C 6.899182 6.813451 2.996540 4.225685 3.718793 13 C 4.677333 6.147730 2.759942 2.414291 2.473311 14 C 3.359558 4.914062 2.964558 1.380167 1.915521 15 C 3.709540 3.696591 2.424019 2.484158 2.966557 16 C 3.605274 2.336933 3.596439 2.816347 3.211616 17 C 4.712526 1.342690 3.982211 4.138890 4.430660 18 C 5.632609 2.404963 3.561912 5.053051 5.374807 19 C 5.817917 3.570116 2.343115 4.847423 5.134545 20 C 5.124858 4.060546 1.354810 3.793060 4.076944 21 C 2.870447 4.867532 3.270152 2.402118 3.218929 22 C 1.744284 5.041843 4.697399 2.907093 3.875387 23 C 1.715803 6.063090 7.088764 4.511958 5.438603 24 C 2.544649 6.214495 6.694406 4.943120 5.918671 25 C 3.990984 7.241620 7.747595 6.396772 7.375025 26 C 4.709918 8.107006 9.081856 7.369676 8.334124 27 C 6.083627 9.195724 10.124793 8.699621 9.670742 28 C 6.771236 9.509534 10.016705 9.166795 10.146219 29 C 6.299688 8.790075 8.829666 8.412435 9.382623 30 C 4.983840 7.644921 7.617833 7.029075 7.998674 31 C 8.201456 10.770054 11.273604 10.593134 11.572494 32 H 7.344890 6.952140 5.484232 4.581056 3.628877 33 H 7.405182 7.244642 2.704383 4.915675 4.562573 34 H 3.021814 2.588137 4.470169 2.446276 2.848754 35 H 6.253537 2.678360 4.492657 6.023045 6.396033 36 H 3.736234 5.610197 3.080671 3.329115 4.064904 37 H 2.446171 6.671705 8.122820 5.281424 6.152208 38 H 4.436254 8.101696 9.417580 7.231720 8.163589 39 H 6.781618 9.949032 11.138486 9.495739 10.454187 40 H 7.123348 9.274784 8.971273 9.024800 9.977313 41 H 4.914167 7.233329 6.693610 6.572334 7.514825 42 H 5.277919 6.488179 2.223451 3.351338 3.508537 43 H 4.675480 6.978539 3.801550 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633502 6.149435 0.000000 10 N 15.709123 14.235893 13.659393 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439638 12 C 1.319465 2.198255 1.341084 7.206124 14.606436 13 C 3.609266 2.432315 1.453140 4.883700 12.305911 14 C 4.483622 2.897372 2.443700 3.775355 11.366886 15 C 4.979088 3.820502 3.322887 3.616145 10.990156 16 C 5.603396 4.325784 4.244951 4.047971 11.164864 17 C 6.213395 5.297460 5.185945 4.847244 11.416559 18 C 6.500173 5.970746 5.560330 5.113785 11.274214 19 C 5.738710 5.446313 4.776190 5.062186 11.470825 20 C 4.827305 4.349558 3.566900 4.539916 11.489797 21 C 5.803854 4.365337 3.776259 2.407746 9.942119 22 C 7.095667 5.406098 5.046495 1.298624 8.870133 23 C 9.185051 7.243854 7.167199 2.301982 7.770078 24 C 9.314520 7.569933 7.250276 1.377212 6.861947 25 C 10.647168 8.982329 8.575867 2.457462 5.387564 26 C 11.821606 10.041546 9.746360 3.742175 4.826969 27 C 13.057445 11.341240 10.977094 4.877124 3.506036 28 C 13.241719 11.693384 11.178227 5.071624 2.591407 29 C 12.212083 10.805455 10.180834 4.217511 3.507909 30 C 10.884260 9.434217 8.843456 2.833375 4.829400 31 C 14.601939 13.098166 12.545887 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348904 14.522730 34 H 5.891914 4.292573 4.494131 4.143779 11.261427 35 H 7.545155 7.054335 6.641085 5.534029 11.012411 36 H 6.065608 4.910972 4.057119 2.556404 9.688549 37 H 10.036435 8.012957 8.054079 3.344586 7.738189 38 H 11.858623 9.955070 9.802362 4.101971 5.627791 39 H 13.965197 12.178645 11.883599 5.842836 3.485909 40 H 12.534152 11.280824 10.550559 4.846626 3.489213 41 H 10.109396 8.807062 8.109392 2.452042 5.647630 42 H 3.933077 3.308094 2.067046 4.951129 12.110989 43 H 4.152173 2.771942 2.082400 5.052837 12.335035 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610770 1.516144 0.000000 15 C 4.745274 4.148143 2.689212 1.559069 0.000000 16 C 5.149739 5.060935 3.900203 2.590422 1.483215 17 C 5.901258 5.761777 4.990850 3.821352 2.454761 18 C 6.482979 5.909518 5.304304 4.364450 2.818431 19 C 5.934556 4.986820 4.492690 3.866262 2.424448 20 C 4.979184 3.930339 3.169306 2.667261 1.473139 21 C 5.513115 4.808524 2.595699 1.470995 1.576550 22 C 6.628352 6.181034 3.869447 2.619281 2.688815 23 C 8.499575 8.397462 6.063954 4.791383 4.901577 24 C 8.811913 8.385905 6.018199 4.834594 4.749609 25 C 10.215440 9.658276 7.290318 6.184933 5.985378 26 C 11.294870 10.883314 8.485642 7.339872 7.199672 27 C 12.588264 12.073460 9.681051 8.584645 8.373835 28 C 12.909647 12.179283 9.843973 8.843318 8.524165 29 C 11.984768 11.104871 8.840707 7.917745 7.532774 30 C 10.620403 9.802181 7.516726 6.550371 6.205341 31 C 14.307135 13.514989 11.199287 10.235778 9.880962 32 H 1.080485 3.134299 4.463472 4.898274 5.531671 33 H 3.148315 1.079842 2.883101 4.049061 4.420971 34 H 5.199402 5.468763 4.173129 2.767750 2.221615 35 H 7.550241 6.961055 6.335666 5.358981 3.802494 36 H 5.990909 4.920182 2.755598 2.180561 2.208130 37 H 9.262751 9.314583 7.004138 5.731685 5.879485 38 H 11.217461 11.002323 8.604434 7.405426 7.370658 39 H 13.435949 13.014333 10.604750 9.483081 9.309718 40 H 12.417721 11.380662 9.210472 8.390040 7.932120 41 H 9.948835 8.986712 6.786634 5.913573 5.501592 42 H 4.146601 2.668468 1.085590 2.172690 2.892509 43 H 3.888874 3.185800 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734862 4.061696 3.635575 2.647830 22 C 3.126721 4.172564 4.688122 4.609440 3.885940 23 C 4.788984 5.656707 6.388797 6.668642 6.161768 24 C 4.881498 5.633274 6.062123 6.221289 5.788947 25 C 6.133656 6.713291 6.954224 7.133645 6.847719 26 C 7.192508 7.748811 8.099810 8.398710 8.144026 27 C 8.398777 8.854436 9.072022 9.367114 9.201456 28 C 8.691171 9.058969 9.053596 9.246748 9.154683 29 C 7.844346 8.197036 8.049700 8.119245 8.028314 30 C 6.538669 6.990786 6.940415 6.986022 6.796492 31 C 10.052847 10.349862 10.260962 10.456600 10.431968 32 H 5.707291 6.396438 7.105500 6.703244 5.843659 33 H 5.499240 6.099094 5.993746 4.899120 3.900051 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387564 4.376972 3.700227 2.720746 37 H 5.620604 6.437065 7.257033 7.639036 7.172955 38 H 7.232920 7.853109 8.386859 8.761613 8.454666 39 H 9.252325 9.702848 9.991365 10.350661 10.192276 40 H 8.343487 8.616133 8.291236 8.269938 8.245932 41 H 5.998965 6.437031 6.243057 6.144067 5.941700 42 H 4.295639 5.226572 5.241830 4.225632 2.928674 43 H 4.685114 5.877656 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101421 4.727603 3.027534 2.508233 1.398955 27 C 7.280594 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214923 4.270556 2.796158 29 C 6.472912 5.509849 4.953687 3.761356 2.419432 30 C 5.114792 4.125739 3.772326 2.483433 1.398198 31 C 8.819982 7.723163 6.625726 5.704826 4.230439 32 H 6.346465 7.349428 9.047315 9.483746 10.918718 33 H 5.014459 6.460417 8.787083 8.611533 9.788017 34 H 2.965862 3.099626 4.347834 4.738510 6.080137 35 H 4.882072 5.318206 6.780130 6.366889 7.077245 36 H 1.084846 2.122313 4.471731 3.899889 4.927737 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306637 4.853572 2.728391 2.737252 2.159563 39 H 8.227492 6.870789 5.070038 4.651818 3.402507 40 H 6.926179 6.141511 5.894715 4.628747 3.402129 41 H 4.449029 3.719558 4.034856 2.670156 2.141784 42 H 2.762321 4.151345 6.480842 6.206920 7.346630 43 H 3.051540 4.062906 6.029334 6.066406 7.330787 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254925 13.654644 12.787391 11.411862 33 H 11.073938 12.193849 12.177017 11.026321 9.779099 34 H 6.997210 8.275393 8.737840 8.029977 6.705512 35 H 8.162049 9.020647 8.931307 7.955899 6.972281 36 H 6.257565 7.314517 7.289791 6.190075 4.902486 37 H 2.915354 4.251228 5.292359 5.314229 4.314693 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624336 9.729938 9.737907 8.631952 7.368846 43 H 8.451795 9.652908 9.877438 8.943482 7.634792 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464027 4.163096 0.000000 34 H 10.130274 5.620921 6.059273 0.000000 35 H 10.053627 8.144772 6.989106 4.186854 0.000000 36 H 8.603513 6.919806 4.897447 3.974546 5.127156 37 H 6.632548 9.730291 9.760056 5.053164 7.592921 38 H 4.580538 11.775566 11.293645 6.877960 8.504108 39 H 2.671745 14.059967 13.175719 9.049478 9.917558 40 H 2.673083 13.269106 11.201488 8.647883 8.139896 41 H 4.596757 10.792084 8.889385 6.311636 6.322305 42 H 11.039096 5.196736 2.577365 4.781785 6.217930 43 H 11.230172 4.791360 3.556575 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621738 2.248044 0.000000 39 H 8.318575 4.700131 2.453234 0.000000 40 H 6.499410 6.335964 4.949131 4.294179 0.000000 41 H 4.083100 4.785248 4.287364 4.948671 2.478736 42 H 2.504248 7.485125 8.874433 10.706428 8.879151 43 H 3.185300 6.905721 8.515556 10.536064 9.359163 41 42 43 41 H 0.000000 42 H 6.531260 0.000000 43 H 6.982003 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185733 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3570092134 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1777 1281. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1219 339. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 2 cycles NFock= 2 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 -0.000000794 0.000000112 -0.000000262 2 9 0.000000362 0.000001407 -0.000000240 3 9 0.000000987 -0.000000255 0.000000303 4 8 -0.000000464 -0.000000110 -0.000000156 5 1 -0.000000493 -0.000000114 -0.000000055 6 7 0.000000449 -0.000000463 0.000000206 7 7 -0.000000187 -0.000000362 0.000000017 8 7 0.000000142 -0.000000547 0.000000179 9 7 -0.000000144 -0.000000067 -0.000000039 10 7 -0.000000090 0.000000006 -0.000000037 11 6 -0.000000032 -0.000000375 0.000000115 12 6 0.000000472 -0.000000667 0.000000327 13 6 0.000000080 -0.000000669 0.000000201 14 6 -0.000000116 -0.000000368 0.000000058 15 6 0.000000391 0.000000156 0.000000076 16 6 0.000000123 0.000000632 -0.000000091 17 6 0.000000512 0.000000976 -0.000000094 18 6 0.000000970 0.000000884 0.000000045 19 6 0.000001044 0.000000498 0.000000162 20 6 0.000000781 0.000000093 0.000000291 21 6 0.000000100 -0.000000229 0.000000064 22 6 -0.000000291 -0.000000067 -0.000000054 23 6 -0.000000841 0.000000181 -0.000000334 24 6 -0.000000481 0.000000023 -0.000000148 25 6 -0.000000406 0.000000062 -0.000000124 26 6 -0.000000723 0.000000162 -0.000000237 27 6 -0.000000621 0.000000272 -0.000000165 28 6 -0.000000264 0.000000032 -0.000000024 29 6 0.000000022 -0.000000119 0.000000120 30 6 -0.000000021 -0.000000077 0.000000029 31 6 -0.000000134 -0.000000020 -0.000000202 32 1 -0.000000190 -0.000000156 -0.000000030 33 1 0.000000794 -0.000000814 0.000000433 34 1 -0.000000183 0.000000660 -0.000000222 35 1 0.000001160 0.000001144 0.000000055 36 1 0.000000313 -0.000000457 0.000000215 37 1 -0.000001161 0.000000304 -0.000000411 38 1 -0.000001046 0.000000260 -0.000000374 39 1 -0.000000890 0.000000266 -0.000000351 40 1 0.000000397 -0.000000217 0.000000149 41 1 0.000000258 -0.000000182 0.000000108 42 1 0.000000400 -0.000000828 0.000000325 43 1 -0.000000188 -0.000000965 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001407 RMS 0.000000455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000046 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 32 DE= -1.46D-11 DEPred=-2.18D-12 R= 6.67D+00 Trust test= 6.67D+00 RLast= 1.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00072 0.00242 0.00334 0.00808 0.01114 Eigenvalues --- 0.01290 0.01490 0.01536 0.01671 0.01805 Eigenvalues --- 0.01882 0.01903 0.01972 0.02072 0.02100 Eigenvalues --- 0.02119 0.02170 0.02191 0.02203 0.02214 Eigenvalues --- 0.02230 0.02234 0.02239 0.02289 0.02381 Eigenvalues --- 0.02449 0.02465 0.02535 0.02564 0.02609 Eigenvalues --- 0.02852 0.03815 0.04129 0.05282 0.05676 Eigenvalues --- 0.05734 0.05887 0.06535 0.06656 0.07438 Eigenvalues --- 0.08281 0.08317 0.09263 0.10439 0.12240 Eigenvalues --- 0.13089 0.14365 0.15812 0.15934 0.15994 Eigenvalues --- 0.15997 0.16001 0.16005 0.16014 0.16067 Eigenvalues --- 0.16620 0.17480 0.17972 0.19681 0.21028 Eigenvalues --- 0.22038 0.22436 0.22728 0.22978 0.23720 Eigenvalues --- 0.23896 0.24034 0.24405 0.24469 0.24994 Eigenvalues --- 0.25084 0.25536 0.25892 0.26382 0.27736 Eigenvalues --- 0.29042 0.30173 0.30751 0.31845 0.32731 Eigenvalues --- 0.33346 0.34052 0.34364 0.34927 0.35014 Eigenvalues --- 0.35198 0.35326 0.35374 0.35411 0.35475 Eigenvalues --- 0.35491 0.35599 0.35674 0.35787 0.35856 Eigenvalues --- 0.36011 0.36216 0.36524 0.40936 0.42322 Eigenvalues --- 0.42738 0.43054 0.44472 0.46075 0.46320 Eigenvalues --- 0.46832 0.47534 0.48424 0.49082 0.49504 Eigenvalues --- 0.50693 0.51265 0.51493 0.52650 0.53522 Eigenvalues --- 0.54784 0.56243 0.57309 0.58707 0.61299 Eigenvalues --- 0.64897 0.67116 1.33782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.39548586D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33052 0.66948 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 -0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 -0.00000 0.00000 -0.00000 2.55663 R8 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R9 2.56077 0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 0.00000 0.00000 2.74604 R13 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0.00000 0.00000 0.00000 -0.00000 D110 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D111 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D112 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 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=-3.487408D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681386 5.296134 7.291148 2 9 0 -1.137535 7.904973 3.756126 3 9 0 3.818341 9.714344 3.895153 4 8 0 3.133411 5.687223 4.876702 5 1 0 3.391163 5.429058 3.965723 6 7 0 5.358898 7.366269 0.981253 7 7 0 4.540812 5.973098 2.545048 8 7 0 5.011683 7.104873 3.122683 9 7 0 2.004543 7.550159 8.468184 10 7 0 -0.402221 9.353912 15.460044 11 6 0 4.769152 6.181545 1.262319 12 6 0 5.489057 7.920808 2.171436 13 6 0 4.924410 7.275552 4.563123 14 6 0 3.515677 7.001733 5.052191 15 6 0 2.372604 8.051828 4.905971 16 6 0 1.032751 7.532419 4.538634 17 6 0 0.076635 8.366326 4.096364 18 6 0 0.271810 9.798967 4.214796 19 6 0 1.548622 10.216394 4.189274 20 6 0 2.585965 9.405626 4.365741 21 6 0 3.013388 7.630617 6.283465 22 6 0 2.262694 6.939595 7.351495 23 6 0 1.047655 5.496000 8.873051 24 6 0 1.313249 6.747721 9.348478 25 6 0 0.937737 7.291097 10.666805 26 6 0 0.270399 6.511222 11.617347 27 6 0 -0.076456 7.036797 12.849079 28 6 0 0.242496 8.363437 13.153816 29 6 0 0.909823 9.151757 12.213030 30 6 0 1.251907 8.616315 10.983112 31 6 0 -0.114372 8.912072 14.430064 32 1 0 4.500591 5.453289 0.510678 33 1 0 5.907923 8.892258 2.387983 34 1 0 0.829469 6.475458 4.642599 35 1 0 -0.577686 10.416198 4.500387 36 1 0 3.614094 8.436818 6.690999 37 1 0 0.524804 4.685881 9.358431 38 1 0 0.017765 5.479896 11.399547 39 1 0 -0.593194 6.425040 13.579407 40 1 0 1.156770 10.180262 12.449845 41 1 0 1.768696 9.220186 10.248043 42 1 0 5.254242 8.281138 4.805015 43 1 0 5.585843 6.551698 5.046410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220032 0.000000 3 F 5.968244 5.277675 0.000000 4 O 2.844446 4.941162 4.201223 0.000000 5 H 3.741585 5.165577 4.307102 0.981309 0.000000 6 N 7.591068 7.084755 4.046922 4.790252 4.065934 7 N 5.582119 6.119025 4.042482 2.738451 1.906827 8 N 5.633695 6.233321 2.971550 2.935000 2.478942 9 N 2.563294 5.674684 5.374586 4.200431 5.166618 10 N 9.356167 11.816168 12.316240 11.745316 12.724530 11 C 6.831181 6.639144 4.507385 3.997971 3.126257 12 C 6.899183 6.813458 2.996542 4.225688 3.718795 13 C 4.677330 6.147730 2.759942 2.414291 2.473312 14 C 3.359556 4.914062 2.964557 1.380167 1.915521 15 C 3.709542 3.696591 2.424019 2.484158 2.966555 16 C 3.605278 2.336933 3.596439 2.816347 3.211613 17 C 4.712531 1.342690 3.982211 4.138889 4.430656 18 C 5.632615 2.404963 3.561912 5.053051 5.374803 19 C 5.817921 3.570116 2.343115 4.847423 5.134542 20 C 5.124860 4.060547 1.354810 3.793059 4.076941 21 C 2.870447 4.867532 3.270153 2.402118 3.218929 22 C 1.744284 5.041844 4.697400 2.907093 3.875387 23 C 1.715803 6.063096 7.088765 4.511957 5.438601 24 C 2.544649 6.214497 6.694407 4.943119 5.918670 25 C 3.990984 7.241621 7.747598 6.396772 7.375025 26 C 4.709918 8.107010 9.081859 7.369675 8.334123 27 C 6.083627 9.195728 10.124796 8.699620 9.670741 28 C 6.771235 9.509534 10.016709 9.166795 10.146218 29 C 6.299688 8.790073 8.829669 8.412435 9.382623 30 C 4.983840 7.644918 7.617836 7.029075 7.998674 31 C 8.201456 10.770054 11.273607 10.593133 11.572493 32 H 7.344889 6.952133 5.484225 4.581056 3.628878 33 H 7.405184 7.244655 2.704392 4.915678 4.562576 34 H 3.021817 2.588137 4.470169 2.446276 2.848753 35 H 6.253544 2.678360 4.492657 6.023045 6.396030 36 H 3.736233 5.610198 3.080672 3.329115 4.064904 37 H 2.446171 6.671712 8.122822 5.281422 6.152206 38 H 4.436254 8.101704 9.417583 7.231718 8.163587 39 H 6.781618 9.949038 11.138489 9.495737 10.454186 40 H 7.123348 9.274779 8.971277 9.024800 9.977314 41 H 4.914167 7.233323 6.693613 6.572335 7.514825 42 H 5.277917 6.488180 2.223452 3.351337 3.508537 43 H 4.675475 6.978538 3.801550 2.605867 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633500 6.149435 0.000000 10 N 15.709125 14.235891 13.659393 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439638 12 C 1.319465 2.198255 1.341084 7.206126 14.606439 13 C 3.609266 2.432316 1.453140 4.883701 12.305912 14 C 4.483624 2.897370 2.443701 3.775355 11.366886 15 C 4.979092 3.820498 3.322887 3.616144 10.990156 16 C 5.603401 4.325778 4.244951 4.047969 11.164864 17 C 6.213400 5.297452 5.185945 4.847243 11.416561 18 C 6.500175 5.970738 5.560328 5.113786 11.274219 19 C 5.738712 5.446305 4.776188 5.062188 11.470830 20 C 4.827307 4.349551 3.566898 4.539917 11.489800 21 C 5.803856 4.365335 3.776259 2.407746 9.942120 22 C 7.095669 5.406096 5.046495 1.298624 8.870133 23 C 9.185053 7.243852 7.167198 2.301982 7.770077 24 C 9.314522 7.569931 7.250276 1.377212 6.861947 25 C 10.647170 8.982327 8.575867 2.457462 5.387564 26 C 11.821608 10.041544 9.746359 3.742175 4.826969 27 C 13.057446 11.341237 10.977093 4.877124 3.506036 28 C 13.241722 11.693382 11.178227 5.071625 2.591407 29 C 12.212086 10.805454 10.180835 4.217511 3.507909 30 C 10.884263 9.434215 8.843457 2.833375 4.829400 31 C 14.601942 13.098164 12.545887 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599362 16.209133 33 H 2.146849 3.227252 2.130206 7.348908 14.522735 34 H 5.891920 4.292569 4.494132 4.143776 11.261424 35 H 7.545158 7.054326 6.641084 5.534031 11.012417 36 H 6.065609 4.910970 4.057118 2.556405 9.688551 37 H 10.036437 8.012955 8.054078 3.344586 7.738189 38 H 11.858624 9.955067 9.802360 4.101971 5.627791 39 H 13.965199 12.178643 11.883598 5.842836 3.485909 40 H 12.534155 11.280823 10.550561 4.846626 3.489213 41 H 10.109399 8.807062 8.109394 2.452043 5.647630 42 H 3.933077 3.308093 2.067046 4.951129 12.110989 43 H 4.152172 2.771945 2.082400 5.052838 12.335035 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610772 1.516144 0.000000 15 C 4.745272 4.148148 2.689212 1.559069 0.000000 16 C 5.149738 5.060942 3.900203 2.590422 1.483215 17 C 5.901255 5.761784 4.990849 3.821352 2.454761 18 C 6.482974 5.909524 5.304304 4.364450 2.818431 19 C 5.934550 4.986824 4.492690 3.866261 2.424448 20 C 4.979180 3.930344 3.169306 2.667260 1.473139 21 C 5.513114 4.808527 2.595699 1.470995 1.576550 22 C 6.628352 6.181037 3.869447 2.619280 2.688815 23 C 8.499575 8.397463 6.063952 4.791382 4.901578 24 C 8.811912 8.385907 6.018198 4.834594 4.749610 25 C 10.215440 9.658278 7.290317 6.184933 5.985378 26 C 11.294870 10.883316 8.485640 7.339871 7.199673 27 C 12.588264 12.073462 9.681050 8.584644 8.373837 28 C 12.909647 12.179286 9.843973 8.843318 8.524165 29 C 11.984768 11.104875 8.840709 7.917746 7.532774 30 C 10.620403 9.802184 7.516727 6.550371 6.205341 31 C 14.307135 13.514991 11.199287 10.235778 9.880962 32 H 1.080485 3.134299 4.463472 4.898273 5.531667 33 H 3.148315 1.079842 2.883101 4.049065 4.420980 34 H 5.199402 5.468770 4.173129 2.767750 2.221615 35 H 7.550236 6.961061 6.335666 5.358982 3.802494 36 H 5.990908 4.920183 2.755598 2.180561 2.208130 37 H 9.262751 9.314584 7.004135 5.731684 5.879487 38 H 11.217460 11.002324 8.604431 7.405425 7.370660 39 H 13.435948 13.014335 10.604748 9.483080 9.309720 40 H 12.417721 11.380666 9.210474 8.390041 7.932119 41 H 9.948835 8.986716 6.786637 5.913574 5.501590 42 H 4.146601 2.668468 1.085590 2.172690 2.892510 43 H 3.888875 3.185798 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734862 4.061697 3.635576 2.647831 22 C 3.126721 4.172565 4.688124 4.609442 3.885941 23 C 4.788987 5.656712 6.388803 6.668647 6.161770 24 C 4.881498 5.633276 6.062128 6.221293 5.788949 25 C 6.133656 6.713293 6.954228 7.133649 6.847722 26 C 7.192510 7.748816 8.099817 8.398716 8.144029 27 C 8.398778 8.854440 9.072029 9.367120 9.201460 28 C 8.691171 9.058970 9.053600 9.246752 9.154685 29 C 7.844343 8.197034 8.049702 8.119248 8.028315 30 C 6.538667 6.990784 6.940415 6.986024 6.796494 31 C 10.052846 10.349864 10.260966 10.456605 10.431971 32 H 5.707288 6.396431 7.105491 6.703236 5.843653 33 H 5.499251 6.099106 5.993758 4.899131 3.900061 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387564 4.376974 3.700229 2.720747 37 H 5.620608 6.437071 7.257041 7.639042 7.172958 38 H 7.232923 7.853116 8.386869 8.761620 8.454670 39 H 9.252327 9.702853 9.991374 10.350669 10.192280 40 H 8.343483 8.616130 8.291235 8.269939 8.245933 41 H 5.998960 6.437026 6.243055 6.144066 5.941700 42 H 4.295640 5.226573 5.241831 4.225633 2.928675 43 H 4.685114 5.877656 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540080 1.474535 0.000000 26 C 6.101421 4.727603 3.027534 2.508233 1.398955 27 C 7.280594 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214923 4.270556 2.796158 29 C 6.472913 5.509850 4.953687 3.761357 2.419432 30 C 5.114793 4.125739 3.772326 2.483433 1.398198 31 C 8.819982 7.723163 6.625726 5.704826 4.230439 32 H 6.346464 7.349427 9.047314 9.483745 10.918717 33 H 5.014464 6.460421 8.787086 8.611536 9.788021 34 H 2.965861 3.099625 4.347835 4.738509 6.080135 35 H 4.882073 5.318209 6.780138 6.366894 7.077250 36 H 1.084846 2.122314 4.471730 3.899889 4.927737 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306636 4.853571 2.728391 2.737252 2.159563 39 H 8.227492 6.870789 5.070038 4.651818 3.402507 40 H 6.926180 6.141511 5.894715 4.628747 3.402129 41 H 4.449030 3.719559 4.034856 2.670156 2.141784 42 H 2.762321 4.151344 6.480840 6.206919 7.346630 43 H 3.051540 4.062905 6.029330 6.066405 7.330786 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931968 13.254924 13.654643 12.787390 11.411861 33 H 11.073941 12.193853 12.177022 11.026327 9.779104 34 H 6.997210 8.275392 8.737838 8.029973 6.705508 35 H 8.162059 9.020656 8.931313 7.955901 6.972282 36 H 6.257565 7.314518 7.289792 6.190077 4.902488 37 H 2.915354 4.251228 5.292358 5.314228 4.314693 38 H 1.083926 2.129310 3.382717 3.865241 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624335 9.729937 9.737907 8.631954 7.368847 43 H 8.451792 9.652906 9.877438 8.943484 7.634794 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464031 4.163096 0.000000 34 H 10.130271 5.620920 6.059283 0.000000 35 H 10.053633 8.144763 6.989118 4.186854 0.000000 36 H 8.603514 6.919805 4.897450 3.974545 5.127158 37 H 6.632548 9.730290 9.760058 5.053165 7.592932 38 H 4.580538 11.775565 11.293647 6.877961 8.504120 39 H 2.671744 14.059966 13.175722 9.049477 9.917569 40 H 2.673083 13.269105 11.201495 8.647878 8.139895 41 H 4.596757 10.792083 8.889391 6.311631 6.322302 42 H 11.039097 5.196736 2.577365 4.781786 6.217931 43 H 11.230172 4.791362 3.556570 4.774093 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621737 2.248044 0.000000 39 H 8.318575 4.700130 2.453234 0.000000 40 H 6.499412 6.335964 4.949131 4.294179 0.000000 41 H 4.083103 4.785248 4.287364 4.948671 2.478736 42 H 2.504247 7.485122 8.874430 10.706426 8.879154 43 H 3.185301 6.905716 8.515551 10.536060 9.359168 41 42 43 41 H 0.000000 42 H 6.531263 0.000000 43 H 6.982007 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185733 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3569405768 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3286 2683. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2516 1758. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000846 0.000000114 -0.000000263 2 9 0.000000346 0.000001407 -0.000000241 3 9 0.000000968 -0.000000244 0.000000348 4 8 -0.000000473 -0.000000113 -0.000000124 5 1 -0.000000480 -0.000000121 -0.000000077 6 7 0.000000379 -0.000000414 0.000000213 7 7 -0.000000095 -0.000000432 0.000000019 8 7 0.000000146 -0.000000534 0.000000140 9 7 -0.000000116 -0.000000128 -0.000000011 10 7 -0.000000074 -0.000000010 -0.000000134 11 6 -0.000000031 -0.000000369 0.000000155 12 6 0.000000453 -0.000000658 0.000000313 13 6 0.000000088 -0.000000717 0.000000198 14 6 -0.000000092 -0.000000285 -0.000000004 15 6 0.000000386 0.000000113 0.000000055 16 6 0.000000146 0.000000629 -0.000000098 17 6 0.000000491 0.000000951 -0.000000088 18 6 0.000000941 0.000000901 0.000000068 19 6 0.000001147 0.000000492 0.000000214 20 6 0.000000762 0.000000100 0.000000199 21 6 0.000000059 -0.000000240 0.000000084 22 6 -0.000000210 -0.000000036 -0.000000036 23 6 -0.000000854 0.000000202 -0.000000319 24 6 -0.000000486 0.000000045 -0.000000133 25 6 -0.000000403 0.000000050 -0.000000126 26 6 -0.000000723 0.000000176 -0.000000309 27 6 -0.000000690 0.000000122 -0.000000238 28 6 -0.000000240 0.000000013 -0.000000112 29 6 0.000000137 -0.000000048 0.000000010 30 6 0.000000010 -0.000000139 0.000000005 31 6 -0.000000223 0.000000104 0.000000141 32 1 -0.000000179 -0.000000160 -0.000000026 33 1 0.000000777 -0.000000797 0.000000432 34 1 -0.000000179 0.000000656 -0.000000222 35 1 0.000001141 0.000001154 0.000000070 36 1 0.000000308 -0.000000468 0.000000200 37 1 -0.000001185 0.000000311 -0.000000420 38 1 -0.000001076 0.000000281 -0.000000374 39 1 -0.000000941 0.000000269 -0.000000327 40 1 0.000000422 -0.000000196 0.000000181 41 1 0.000000280 -0.000000190 0.000000132 42 1 0.000000390 -0.000000826 0.000000318 43 1 -0.000000182 -0.000000962 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001407 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000036 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 33 DE= -2.27D-12 DEPred=-3.49D-12 R= 6.52D-01 Trust test= 6.52D-01 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00047 0.00272 0.00371 0.00878 0.01109 Eigenvalues --- 0.01282 0.01497 0.01569 0.01694 0.01804 Eigenvalues --- 0.01882 0.01911 0.01981 0.02067 0.02100 Eigenvalues --- 0.02119 0.02170 0.02191 0.02205 0.02210 Eigenvalues --- 0.02226 0.02234 0.02241 0.02305 0.02386 Eigenvalues --- 0.02447 0.02497 0.02537 0.02565 0.02615 Eigenvalues --- 0.02924 0.03823 0.04244 0.05347 0.05671 Eigenvalues --- 0.05731 0.05878 0.06539 0.06637 0.07444 Eigenvalues --- 0.08216 0.08401 0.09265 0.10407 0.12666 Eigenvalues --- 0.13145 0.14611 0.15809 0.15966 0.15992 Eigenvalues --- 0.15995 0.16001 0.16007 0.16012 0.16067 Eigenvalues --- 0.16647 0.17552 0.17960 0.19735 0.21052 Eigenvalues --- 0.22043 0.22615 0.22756 0.22980 0.23736 Eigenvalues --- 0.23949 0.24085 0.24392 0.24499 0.24998 Eigenvalues --- 0.25083 0.25576 0.25872 0.26528 0.27843 Eigenvalues --- 0.29273 0.30144 0.30857 0.31872 0.32787 Eigenvalues --- 0.33333 0.34186 0.34370 0.34999 0.35035 Eigenvalues --- 0.35249 0.35334 0.35379 0.35412 0.35475 Eigenvalues --- 0.35481 0.35604 0.35676 0.35778 0.35857 Eigenvalues --- 0.36012 0.36220 0.36585 0.40937 0.42418 Eigenvalues --- 0.42744 0.44191 0.44879 0.46076 0.46322 Eigenvalues --- 0.46869 0.47643 0.48440 0.49246 0.49680 Eigenvalues --- 0.50651 0.51248 0.51560 0.52683 0.53533 Eigenvalues --- 0.54756 0.56346 0.57424 0.58701 0.61368 Eigenvalues --- 0.64911 0.67178 1.34194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.73181635D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88243 0.11757 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 -0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 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0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D110 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D112 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.295161D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681374 5.296138 7.291142 2 9 0 -1.137534 7.904971 3.756121 3 9 0 3.818339 9.714348 3.895155 4 8 0 3.133412 5.687224 4.876701 5 1 0 3.391173 5.429056 3.965725 6 7 0 5.358889 7.366269 0.981254 7 7 0 4.540834 5.973087 2.545056 8 7 0 5.011686 7.104873 3.122685 9 7 0 2.004544 7.550159 8.468184 10 7 0 -0.402210 9.353910 15.460048 11 6 0 4.769167 6.181535 1.262325 12 6 0 5.489042 7.920813 2.171434 13 6 0 4.924410 7.275555 4.563125 14 6 0 3.515677 7.001734 5.052190 15 6 0 2.372603 8.051829 4.905970 16 6 0 1.032751 7.532418 4.538631 17 6 0 0.076634 8.366325 4.096361 18 6 0 0.271807 9.798966 4.214796 19 6 0 1.548619 10.216395 4.189275 20 6 0 2.585963 9.405627 4.365741 21 6 0 3.013386 7.630618 6.283464 22 6 0 2.262691 6.939596 7.351494 23 6 0 1.047644 5.496004 8.873046 24 6 0 1.313245 6.747722 9.348476 25 6 0 0.937737 7.291097 10.666804 26 6 0 0.270394 6.511224 11.617344 27 6 0 -0.076459 7.036798 12.849077 28 6 0 0.242501 8.363436 13.153817 29 6 0 0.909834 9.151754 12.213034 30 6 0 1.251914 8.616313 10.983115 31 6 0 -0.114363 8.912070 14.430067 32 1 0 4.500617 5.453271 0.510687 33 1 0 5.907891 8.892273 2.387977 34 1 0 0.829471 6.475457 4.642594 35 1 0 -0.577690 10.416196 4.500388 36 1 0 3.614092 8.436819 6.690999 37 1 0 0.524788 4.685887 9.358424 38 1 0 0.017752 5.479900 11.399542 39 1 0 -0.593201 6.425043 13.579404 40 1 0 1.156786 10.180256 12.449852 41 1 0 1.768707 9.220182 10.248048 42 1 0 5.254239 8.281143 4.805015 43 1 0 5.585845 6.551705 5.046415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220021 0.000000 3 F 5.968243 5.277675 0.000000 4 O 2.844449 4.941162 4.201224 0.000000 5 H 3.741588 5.165586 4.307108 0.981309 0.000000 6 N 7.591064 7.084745 4.046923 4.790245 4.065928 7 N 5.582124 6.119046 4.042499 2.738453 1.906828 8 N 5.633696 6.233323 2.971556 2.934998 2.478939 9 N 2.563294 5.674688 5.374585 4.200431 5.166619 10 N 9.356167 11.816177 12.316238 11.745316 12.724531 11 C 6.831181 6.639154 4.507398 3.997968 3.126254 12 C 6.899179 6.813443 2.996536 4.225682 3.718789 13 C 4.677334 6.147731 2.759943 2.414291 2.473310 14 C 3.359558 4.914062 2.964559 1.380167 1.915522 15 C 3.709538 3.696591 2.424019 2.484158 2.966561 16 C 3.605271 2.336933 3.596439 2.816347 3.211621 17 C 4.712522 1.342690 3.982211 4.138890 4.430665 18 C 5.632606 2.404963 3.561912 5.053051 5.374811 19 C 5.817914 3.570115 2.343115 4.847423 5.134549 20 C 5.124856 4.060547 1.354810 3.793060 4.076947 21 C 2.870447 4.867532 3.270153 2.402118 3.218930 22 C 1.744284 5.041843 4.697400 2.907093 3.875388 23 C 1.715803 6.063089 7.088764 4.511958 5.438604 24 C 2.544649 6.214497 6.694406 4.943120 5.918671 25 C 3.990984 7.241625 7.747596 6.396772 7.375026 26 C 4.709918 8.107010 9.081857 7.369676 8.334124 27 C 6.083627 9.195730 10.124794 8.699621 9.670742 28 C 6.771236 9.509541 10.016707 9.166795 10.146219 29 C 6.299688 8.790083 8.829668 8.412434 9.382624 30 C 4.983840 7.644927 7.617834 7.029075 7.998675 31 C 8.201456 10.770063 11.273605 10.593134 11.572494 32 H 7.344889 6.952153 5.484241 4.581055 3.628876 33 H 7.405177 7.244626 2.704370 4.915670 4.562568 34 H 3.021811 2.588137 4.470169 2.446276 2.848759 35 H 6.253532 2.678360 4.492657 6.023045 6.396038 36 H 3.736234 5.610198 3.080672 3.329114 4.064904 37 H 2.446171 6.671702 8.122820 5.281424 6.152208 38 H 4.436255 8.101699 9.417581 7.231720 8.163589 39 H 6.781618 9.949038 11.138487 9.495739 10.454188 40 H 7.123348 9.274793 8.971275 9.024799 9.977314 41 H 4.914167 7.233335 6.693612 6.572334 7.514826 42 H 5.277921 6.488178 2.223450 3.351338 3.508536 43 H 4.675482 6.978539 3.801551 2.605869 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206069 6.633504 6.149435 0.000000 10 N 15.709121 14.235894 13.659391 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439639 12 C 1.319465 2.198256 1.341084 7.206121 14.606433 13 C 3.609266 2.432315 1.453140 4.883699 12.305908 14 C 4.483619 2.897375 2.443700 3.775355 11.366885 15 C 4.979086 3.820511 3.322889 3.616145 10.990158 16 C 5.603392 4.325795 4.244952 4.047973 11.164869 17 C 6.213391 5.297473 5.185948 4.847246 11.416567 18 C 6.500170 5.970760 5.560333 5.113787 11.274222 19 C 5.738709 5.446326 4.776193 5.062187 11.470830 20 C 4.827304 4.349569 3.566903 4.539917 11.489800 21 C 5.803852 4.365341 3.776259 2.407746 9.942119 22 C 7.095664 5.406100 5.046495 1.298624 8.870133 23 C 9.185048 7.243856 7.167199 2.301982 7.770078 24 C 9.314518 7.569935 7.250276 1.377212 6.861947 25 C 10.647165 8.982330 8.575866 2.457462 5.387564 26 C 11.821604 10.041547 9.746359 3.742175 4.826969 27 C 13.057442 11.341240 10.977093 4.877124 3.506036 28 C 13.241717 11.693385 11.178225 5.071624 2.591407 29 C 12.212082 10.805456 10.180833 4.217511 3.507909 30 C 10.884259 9.434218 8.843455 2.833375 4.829400 31 C 14.601937 13.098167 12.545885 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599365 16.209136 33 H 2.146849 3.227253 2.130206 7.348898 14.522725 34 H 5.891909 4.292582 4.494131 4.143781 11.261432 35 H 7.545153 7.054348 6.641089 5.534031 11.012420 36 H 6.065607 4.910974 4.057119 2.556403 9.688548 37 H 10.036432 8.012958 8.054079 3.344586 7.738190 38 H 11.858619 9.955070 9.802361 4.101971 5.627791 39 H 13.965195 12.178646 11.883598 5.842836 3.485910 40 H 12.534151 11.280826 10.550558 4.846626 3.489212 41 H 10.109395 8.807065 8.109392 2.452042 5.647629 42 H 3.933077 3.308094 2.067046 4.951128 12.110986 43 H 4.152175 2.771938 2.082400 5.052834 12.335028 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610766 1.516144 0.000000 15 C 4.745278 4.148137 2.689212 1.559069 0.000000 16 C 5.149744 5.060929 3.900203 2.590422 1.483216 17 C 5.901266 5.761770 4.990850 3.821352 2.454761 18 C 6.482988 5.909512 5.304305 4.364450 2.818432 19 C 5.934565 4.986814 4.492690 3.866262 2.424448 20 C 4.979191 3.930334 3.169307 2.667261 1.473139 21 C 5.513116 4.808521 2.595698 1.470995 1.576550 22 C 6.628352 6.181031 3.869447 2.619281 2.688815 23 C 8.499574 8.397459 6.063954 4.791383 4.901576 24 C 8.811913 8.385902 6.018198 4.834594 4.749610 25 C 10.215440 9.658273 7.290316 6.184933 5.985379 26 C 11.294870 10.883311 8.485640 7.339871 7.199673 27 C 12.588264 12.073457 9.681049 8.584644 8.373837 28 C 12.909647 12.179280 9.843970 8.843318 8.524167 29 C 11.984769 11.104868 8.840704 7.917745 7.532776 30 C 10.620404 9.802178 7.516723 6.550371 6.205343 31 C 14.307136 13.514986 11.199284 10.235778 9.880964 32 H 1.080485 3.134299 4.463471 4.898275 5.531678 33 H 3.148315 1.079842 2.883102 4.049056 4.420961 34 H 5.199405 5.468756 4.173129 2.767750 2.221615 35 H 7.550251 6.961049 6.335666 5.358982 3.802494 36 H 5.990910 4.920180 2.755597 2.180561 2.208130 37 H 9.262750 9.314580 7.004138 5.731685 5.879484 38 H 11.217460 11.002320 8.604433 7.405426 7.370659 39 H 13.435948 13.014330 10.604748 9.483081 9.309719 40 H 12.417722 11.380659 9.210469 8.390040 7.932122 41 H 9.948836 8.986709 6.786632 5.913573 5.501593 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888872 3.185804 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734862 4.061696 3.635575 2.647830 22 C 3.126722 4.172564 4.688122 4.609439 3.885940 23 C 4.788983 5.656706 6.388795 6.668641 6.161767 24 C 4.881499 5.633275 6.062125 6.221289 5.788947 25 C 6.133659 6.713295 6.954227 7.133647 6.847721 26 C 7.192511 7.748815 8.099813 8.398712 8.144027 27 C 8.398780 8.854441 9.072027 9.367117 9.201458 28 C 8.691175 9.058975 9.053602 9.246751 9.154685 29 C 7.844350 8.197042 8.049707 8.119249 8.028316 30 C 6.538672 6.990791 6.940420 6.986026 6.796494 31 C 10.052852 10.349869 10.260969 10.456605 10.431971 32 H 5.707300 6.396450 7.105514 6.703257 5.843669 33 H 5.499227 6.099078 5.993730 4.899105 3.900037 34 H 1.081341 2.107253 3.397015 3.836311 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387564 4.376973 3.700228 2.720746 37 H 5.620603 6.437062 7.257030 7.639034 7.172954 38 H 7.232922 7.853112 8.386862 8.761614 8.454667 39 H 9.252328 9.702853 9.991370 10.350664 10.192278 40 H 8.343491 8.616140 8.291243 8.269943 8.245934 41 H 5.998968 6.437036 6.243062 6.144070 5.941702 42 H 4.295638 5.226571 5.241829 4.225631 2.928673 43 H 4.685115 5.877657 6.282937 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101421 4.727603 3.027534 2.508233 1.398955 27 C 7.280594 5.975324 4.409816 3.777440 2.419830 28 C 7.444231 6.306778 5.214923 4.270556 2.796158 29 C 6.472912 5.509849 4.953687 3.761356 2.419432 30 C 5.114792 4.125739 3.772326 2.483433 1.398198 31 C 8.819982 7.723163 6.625726 5.704826 4.230439 32 H 6.346468 7.349429 9.047314 9.483747 10.918720 33 H 5.014454 6.460412 8.787079 8.611528 9.788012 34 H 2.965862 3.099627 4.347833 4.738512 6.080140 35 H 4.882072 5.318206 6.780128 6.366890 7.077248 36 H 1.084846 2.122313 4.471731 3.899888 4.927736 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306637 4.853571 2.728391 2.737252 2.159563 39 H 8.227492 6.870789 5.070038 4.651818 3.402507 40 H 6.926179 6.141511 5.894715 4.628747 3.402129 41 H 4.449029 3.719558 4.034856 2.670156 2.141784 42 H 2.762321 4.151345 6.480843 6.206920 7.346629 43 H 3.051539 4.062905 6.029334 6.066404 7.330783 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931969 13.254926 13.654646 12.787393 11.411865 33 H 11.073933 12.193845 12.177012 11.026316 9.779094 34 H 6.997213 8.275396 8.737844 8.029981 6.705515 35 H 8.162053 9.020652 8.931314 7.955906 6.972286 36 H 6.257564 7.314517 7.289790 6.190074 4.902485 37 H 2.915355 4.251228 5.292359 5.314229 4.314693 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624336 9.729937 9.737905 8.631950 7.368844 43 H 8.451791 9.652903 9.877432 8.943476 7.634787 31 32 33 34 35 31 C 0.000000 32 H 15.066867 0.000000 33 H 13.464021 4.163096 0.000000 34 H 10.130279 5.620928 6.059261 0.000000 35 H 10.053636 8.144786 6.989090 4.186854 0.000000 36 H 8.603512 6.919808 4.897443 3.974546 5.127157 37 H 6.632548 9.730290 9.760052 5.053162 7.592918 38 H 4.580538 11.775566 11.293641 6.877963 8.504110 39 H 2.671744 14.059967 13.175714 9.049481 9.917563 40 H 2.673083 13.269109 11.201483 8.647887 8.139904 41 H 4.596757 10.792087 8.889380 6.311640 6.322311 42 H 11.039094 5.196736 2.577365 4.781784 6.217929 43 H 11.230166 4.791357 3.556580 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621737 2.248044 0.000000 39 H 8.318574 4.700131 2.453234 0.000000 40 H 6.499408 6.335964 4.949131 4.294179 0.000000 41 H 4.083099 4.785248 4.287364 4.948671 2.478736 42 H 2.504247 7.485126 8.874432 10.706426 8.879149 43 H 3.185298 6.905722 8.515553 10.536059 9.359157 41 42 43 41 H 0.000000 42 H 6.531258 0.000000 43 H 6.981998 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185731 0.0636830 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3568802601 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000008 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1235 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3122 2939. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000776 0.000000073 -0.000000243 2 9 0.000000334 0.000001388 -0.000000244 3 9 0.000000931 -0.000000275 0.000000337 4 8 -0.000000426 -0.000000180 -0.000000285 5 1 -0.000000526 -0.000000080 0.000000061 6 7 0.000000531 -0.000000491 0.000000186 7 7 -0.000000330 -0.000000278 -0.000000032 8 7 0.000000160 -0.000000549 0.000000185 9 7 -0.000000164 -0.000000103 -0.000000053 10 7 -0.000000109 0.000000002 -0.000000038 11 6 -0.000000080 -0.000000404 0.000000109 12 6 0.000000551 -0.000000697 0.000000355 13 6 0.000000090 -0.000000645 0.000000219 14 6 -0.000000130 -0.000000306 0.000000140 15 6 0.000000402 0.000000185 -0.000000053 16 6 0.000000162 0.000000635 -0.000000085 17 6 0.000000465 0.000000919 -0.000000073 18 6 0.000001010 0.000000888 0.000000077 19 6 0.000001177 0.000000541 0.000000151 20 6 0.000000735 0.000000083 0.000000246 21 6 0.000000125 -0.000000267 0.000000155 22 6 -0.000000280 -0.000000022 -0.000000069 23 6 -0.000000816 0.000000216 -0.000000307 24 6 -0.000000494 0.000000035 -0.000000150 25 6 -0.000000390 0.000000068 -0.000000126 26 6 -0.000000709 0.000000164 -0.000000284 27 6 -0.000000649 0.000000309 -0.000000131 28 6 -0.000000281 0.000000005 -0.000000011 29 6 0.000000027 -0.000000088 0.000000162 30 6 -0.000000017 -0.000000139 0.000000015 31 6 -0.000000112 -0.000000005 -0.000000234 32 1 -0.000000225 -0.000000142 -0.000000044 33 1 0.000000814 -0.000000835 0.000000451 34 1 -0.000000189 0.000000657 -0.000000234 35 1 0.000001121 0.000001166 0.000000062 36 1 0.000000294 -0.000000452 0.000000201 37 1 -0.000001159 0.000000295 -0.000000412 38 1 -0.000001052 0.000000262 -0.000000377 39 1 -0.000000904 0.000000272 -0.000000357 40 1 0.000000399 -0.000000231 0.000000148 41 1 0.000000273 -0.000000186 0.000000109 42 1 0.000000408 -0.000000815 0.000000330 43 1 -0.000000193 -0.000000972 0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001388 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000058 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 34 DE= -3.68D-11 DEPred=-7.30D-12 R= 5.05D+00 Trust test= 5.05D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00073 0.00249 0.00254 0.00823 0.01116 Eigenvalues --- 0.01302 0.01499 0.01541 0.01669 0.01805 Eigenvalues --- 0.01884 0.01907 0.01980 0.02081 0.02100 Eigenvalues --- 0.02119 0.02170 0.02191 0.02205 0.02218 Eigenvalues --- 0.02232 0.02238 0.02245 0.02312 0.02379 Eigenvalues --- 0.02450 0.02463 0.02537 0.02566 0.02609 Eigenvalues --- 0.02889 0.03817 0.04190 0.05327 0.05676 Eigenvalues --- 0.05752 0.05886 0.06545 0.06660 0.07446 Eigenvalues --- 0.08236 0.08490 0.09272 0.10501 0.12382 Eigenvalues --- 0.13077 0.14611 0.15819 0.15947 0.15994 Eigenvalues --- 0.15997 0.16001 0.16005 0.16017 0.16066 Eigenvalues --- 0.16741 0.17555 0.18015 0.19706 0.21011 Eigenvalues --- 0.22035 0.22550 0.22722 0.22968 0.23726 Eigenvalues --- 0.23922 0.24062 0.24395 0.24474 0.24994 Eigenvalues --- 0.25094 0.25692 0.25900 0.26463 0.27792 Eigenvalues --- 0.29180 0.30150 0.30730 0.31885 0.32732 Eigenvalues --- 0.33350 0.34181 0.34372 0.34993 0.35036 Eigenvalues --- 0.35242 0.35334 0.35373 0.35415 0.35475 Eigenvalues --- 0.35493 0.35606 0.35681 0.35764 0.35858 Eigenvalues --- 0.36017 0.36229 0.36578 0.41029 0.42354 Eigenvalues --- 0.42739 0.44056 0.44436 0.46079 0.46344 Eigenvalues --- 0.46811 0.47515 0.48422 0.49008 0.49544 Eigenvalues --- 0.50585 0.51205 0.51583 0.52672 0.53596 Eigenvalues --- 0.54689 0.56304 0.57493 0.58718 0.61326 Eigenvalues --- 0.64906 0.67106 1.34262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-7.79057154D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26658 0.73342 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 0.00000 -0.00000 0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 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0.00000 -0.00000 0.00000 0.00000 -0.00000 D110 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D112 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 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=-7.398328D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681375 5.296137 7.291142 2 9 0 -1.137534 7.904976 3.756127 3 9 0 3.818342 9.714346 3.895156 4 8 0 3.133411 5.687222 4.876701 5 1 0 3.391170 5.429056 3.965724 6 7 0 5.358889 7.366269 0.981252 7 7 0 4.540828 5.973089 2.545052 8 7 0 5.011685 7.104872 3.122683 9 7 0 2.004546 7.550157 8.468184 10 7 0 -0.402218 9.353912 15.460044 11 6 0 4.769161 6.181537 1.262322 12 6 0 5.489044 7.920811 2.171433 13 6 0 4.924411 7.275552 4.563124 14 6 0 3.515678 7.001733 5.052190 15 6 0 2.372605 8.051828 4.905970 16 6 0 1.032752 7.532420 4.538632 17 6 0 0.076635 8.366329 4.096366 18 6 0 0.271811 9.798969 4.214802 19 6 0 1.548623 10.216397 4.189280 20 6 0 2.585966 9.405627 4.365744 21 6 0 3.013388 7.630616 6.283464 22 6 0 2.262693 6.939595 7.351494 23 6 0 1.047645 5.496003 8.873046 24 6 0 1.313247 6.747721 9.348476 25 6 0 0.937737 7.291097 10.666804 26 6 0 0.270403 6.511221 11.617348 27 6 0 -0.076452 7.036796 12.849080 28 6 0 0.242498 8.363437 13.153815 29 6 0 0.909823 9.151758 12.213028 30 6 0 1.251905 8.616316 10.983110 31 6 0 -0.114369 8.912072 14.430064 32 1 0 4.500608 5.453275 0.510683 33 1 0 5.907897 8.892268 2.387978 34 1 0 0.829471 6.475459 4.642593 35 1 0 -0.577685 10.416200 4.500396 36 1 0 3.614094 8.436817 6.690999 37 1 0 0.524787 4.685887 9.358424 38 1 0 0.017770 5.479894 11.399549 39 1 0 -0.593187 6.425038 13.579409 40 1 0 1.156767 10.180263 12.449842 41 1 0 1.768692 9.220187 10.248040 42 1 0 5.254241 8.281139 4.805015 43 1 0 5.585845 6.551700 5.046412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220022 0.000000 3 F 5.968243 5.277675 0.000000 4 O 2.844448 4.941163 4.201224 0.000000 5 H 3.741587 5.165586 4.307107 0.981309 0.000000 6 N 7.591065 7.084748 4.046924 4.790247 4.065930 7 N 5.582124 6.119042 4.042495 2.738453 1.906828 8 N 5.633696 6.233323 2.971555 2.934999 2.478940 9 N 2.563294 5.674685 5.374584 4.200431 5.166619 10 N 9.356167 11.816167 12.316236 11.745316 12.724531 11 C 6.831181 6.639153 4.507396 3.997969 3.126255 12 C 6.899180 6.813446 2.996537 4.225683 3.718791 13 C 4.677334 6.147731 2.759943 2.414291 2.473310 14 C 3.359558 4.914062 2.964558 1.380167 1.915522 15 C 3.709539 3.696591 2.424019 2.484158 2.966559 16 C 3.605272 2.336933 3.596439 2.816347 3.211619 17 C 4.712522 1.342690 3.982211 4.138890 4.430664 18 C 5.632605 2.404963 3.561912 5.053051 5.374810 19 C 5.817914 3.570116 2.343115 4.847424 5.134549 20 C 5.124856 4.060546 1.354810 3.793060 4.076946 21 C 2.870447 4.867532 3.270152 2.402118 3.218930 22 C 1.744284 5.041842 4.697400 2.907093 3.875387 23 C 1.715803 6.063087 7.088764 4.511958 5.438603 24 C 2.544649 6.214495 6.694406 4.943120 5.918671 25 C 3.990984 7.241620 7.747595 6.396772 7.375025 26 C 4.709918 8.107012 9.081857 7.369676 8.334124 27 C 6.083627 9.195729 10.124794 8.699621 9.670741 28 C 6.771236 9.509533 10.016705 9.166795 10.146219 29 C 6.299688 8.790070 8.829665 8.412435 9.382624 30 C 4.983840 7.644915 7.617832 7.029075 7.998674 31 C 8.201456 10.770053 11.273604 10.593134 11.572494 32 H 7.344889 6.952150 5.484239 4.581056 3.628877 33 H 7.405179 7.244631 2.704374 4.915672 4.562570 34 H 3.021813 2.588137 4.470169 2.446276 2.848757 35 H 6.253532 2.678360 4.492657 6.023045 6.396037 36 H 3.736234 5.610196 3.080671 3.329115 4.064904 37 H 2.446171 6.671700 8.122820 5.281424 6.152208 38 H 4.436255 8.101707 9.417582 7.231719 8.163588 39 H 6.781618 9.949040 11.138487 9.495738 10.454187 40 H 7.123348 9.274775 8.971272 9.024800 9.977314 41 H 4.914167 7.233317 6.693608 6.572335 7.514826 42 H 5.277920 6.488178 2.223451 3.351338 3.508536 43 H 4.675483 6.978540 3.801551 2.605869 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206070 6.633503 6.149435 0.000000 10 N 15.709122 14.235894 13.659392 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439639 12 C 1.319465 2.198256 1.341084 7.206122 14.606435 13 C 3.609266 2.432315 1.453140 4.883699 12.305911 14 C 4.483620 2.897374 2.443700 3.775355 11.366886 15 C 4.979086 3.820507 3.322887 3.616146 10.990157 16 C 5.603393 4.325791 4.244951 4.047972 11.164865 17 C 6.213393 5.297469 5.185947 4.847244 11.416559 18 C 6.500172 5.970756 5.560332 5.113784 11.274212 19 C 5.738710 5.446322 4.776192 5.062185 11.470823 20 C 4.827304 4.349565 3.566901 4.539916 11.489797 21 C 5.803853 4.365340 3.776259 2.407746 9.942119 22 C 7.095665 5.406100 5.046495 1.298624 8.870133 23 C 9.185049 7.243855 7.167199 2.301982 7.770078 24 C 9.314519 7.569934 7.250276 1.377212 6.861947 25 C 10.647166 8.982330 8.575866 2.457462 5.387564 26 C 11.821604 10.041547 9.746358 3.742175 4.826969 27 C 13.057443 11.341240 10.977092 4.877124 3.506036 28 C 13.241718 11.693385 11.178226 5.071624 2.591407 29 C 12.212083 10.805457 10.180834 4.217511 3.507909 30 C 10.884259 9.434219 8.843456 2.833375 4.829400 31 C 14.601938 13.098167 12.545886 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599365 16.209136 33 H 2.146849 3.227252 2.130205 7.348900 14.522726 34 H 5.891909 4.292578 4.494130 4.143781 11.261430 35 H 7.545155 7.054344 6.641087 5.534027 11.012408 36 H 6.065607 4.910974 4.057119 2.556404 9.688549 37 H 10.036433 8.012958 8.054080 3.344586 7.738189 38 H 11.858620 9.955069 9.802359 4.101971 5.627791 39 H 13.965195 12.178645 11.883597 5.842836 3.485909 40 H 12.534152 11.280826 10.550560 4.846626 3.489213 41 H 10.109396 8.807065 8.109394 2.452043 5.647630 42 H 3.933077 3.308094 2.067046 4.951128 12.110988 43 H 4.152174 2.771939 2.082400 5.052836 12.335033 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610767 1.516144 0.000000 15 C 4.745276 4.148138 2.689212 1.559068 0.000000 16 C 5.149742 5.060930 3.900203 2.590422 1.483215 17 C 5.901264 5.761772 4.990850 3.821352 2.454761 18 C 6.482987 5.909514 5.304305 4.364450 2.818431 19 C 5.934563 4.986816 4.492690 3.866262 2.424448 20 C 4.979189 3.930336 3.169306 2.667261 1.473139 21 C 5.513115 4.808522 2.595698 1.470995 1.576550 22 C 6.628352 6.181032 3.869447 2.619281 2.688816 23 C 8.499575 8.397460 6.063954 4.791383 4.901576 24 C 8.811913 8.385903 6.018198 4.834594 4.749610 25 C 10.215440 9.658274 7.290317 6.184933 5.985379 26 C 11.294870 10.883311 8.485639 7.339871 7.199674 27 C 12.588264 12.073457 9.681049 8.584644 8.373838 28 C 12.909647 12.179281 9.843972 8.843318 8.524166 29 C 11.984769 11.104870 8.840708 7.917746 7.532773 30 C 10.620403 9.802180 7.516726 6.550371 6.205340 31 C 14.307135 13.514987 11.199286 10.235778 9.880962 32 H 1.080485 3.134299 4.463471 4.898275 5.531675 33 H 3.148315 1.079842 2.883102 4.049057 4.420963 34 H 5.199403 5.468757 4.173128 2.767750 2.221615 35 H 7.550249 6.961051 6.335666 5.358981 3.802494 36 H 5.990910 4.920180 2.755598 2.180561 2.208130 37 H 9.262751 9.314581 7.004139 5.731685 5.879484 38 H 11.217460 11.002320 8.604431 7.405425 7.370662 39 H 13.435949 13.014330 10.604747 9.483080 9.309721 40 H 12.417722 11.380661 9.210473 8.390040 7.932118 41 H 9.948836 8.986711 6.786637 5.913574 5.501589 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888872 3.185802 1.093172 2.118527 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734861 4.061695 3.635575 2.647830 22 C 3.126722 4.172563 4.688120 4.609439 3.885940 23 C 4.788983 5.656705 6.388793 6.668640 6.161766 24 C 4.881499 5.633273 6.062121 6.221288 5.788947 25 C 6.133657 6.713291 6.954223 7.133644 6.847719 26 C 7.192513 7.748816 8.099813 8.398712 8.144027 27 C 8.398781 8.854440 9.072025 9.367116 9.201458 28 C 8.691172 9.058969 9.053594 9.246746 9.154682 29 C 7.844344 8.197031 8.049694 8.119240 8.028312 30 C 6.538666 6.990780 6.940407 6.986017 6.796490 31 C 10.052848 10.349862 10.260960 10.456599 10.431968 32 H 5.707297 6.396447 7.105511 6.703254 5.843666 33 H 5.499231 6.099083 5.993735 4.899110 3.900041 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376970 3.700226 2.720745 37 H 5.620602 6.437061 7.257028 7.639033 7.172953 38 H 7.232927 7.853118 8.386867 8.761618 8.454669 39 H 9.252331 9.702854 9.991371 10.350665 10.192279 40 H 8.343483 8.616125 8.291226 8.269931 8.245928 41 H 5.998959 6.437020 6.243045 6.144057 5.941695 42 H 4.295639 5.226571 5.241829 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280594 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214923 4.270556 2.796158 29 C 6.472912 5.509849 4.953687 3.761356 2.419432 30 C 5.114792 4.125739 3.772326 2.483432 1.398198 31 C 8.819982 7.723163 6.625726 5.704826 4.230439 32 H 6.346467 7.349429 9.047315 9.483747 10.918719 33 H 5.014455 6.460413 8.787080 8.611529 9.788013 34 H 2.965863 3.099628 4.347834 4.738512 6.080140 35 H 4.882070 5.318203 6.780125 6.366886 7.077242 36 H 1.084846 2.122313 4.471731 3.899888 4.927736 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306636 4.853571 2.728391 2.737252 2.159563 39 H 8.227491 6.870789 5.070038 4.651818 3.402507 40 H 6.926179 6.141511 5.894715 4.628747 3.402129 41 H 4.449030 3.719559 4.034855 2.670156 2.141784 42 H 2.762321 4.151345 6.480842 6.206920 7.346629 43 H 3.051539 4.062906 6.029335 6.066406 7.330786 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931970 13.254926 13.654646 12.787393 11.411864 33 H 11.073933 12.193845 12.177014 11.026318 9.779096 34 H 6.997216 8.275398 8.737843 8.029976 6.705511 35 H 8.162053 9.020650 8.931304 7.955890 6.972271 36 H 6.257564 7.314516 7.289790 6.190076 4.902487 37 H 2.915355 4.251228 5.292358 5.314228 4.314693 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624334 9.729937 9.737906 8.631953 7.368847 43 H 8.451791 9.652904 9.877436 8.943483 7.634793 31 32 33 34 35 31 C 0.000000 32 H 15.066866 0.000000 33 H 13.464023 4.163097 0.000000 34 H 10.130276 5.620925 6.059264 0.000000 35 H 10.053624 8.144783 6.989096 4.186854 0.000000 36 H 8.603513 6.919807 4.897444 3.974547 5.127154 37 H 6.632548 9.730291 9.760053 5.053163 7.592915 38 H 4.580538 11.775566 11.293640 6.877969 8.504116 39 H 2.671744 14.059967 13.175714 9.049485 9.917564 40 H 2.673083 13.269108 11.201486 8.647880 8.139882 41 H 4.596757 10.792086 8.889383 6.311632 6.322289 42 H 11.039095 5.196736 2.577365 4.781784 6.217929 43 H 11.230170 4.791358 3.556578 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543325 0.000000 38 H 6.621736 2.248045 0.000000 39 H 8.318573 4.700131 2.453234 0.000000 40 H 6.499411 6.335964 4.949131 4.294179 0.000000 41 H 4.083102 4.785247 4.287364 4.948671 2.478736 42 H 2.504247 7.485126 8.874429 10.706425 8.879153 43 H 3.185300 6.905723 8.515549 10.536058 9.359166 41 42 43 41 H 0.000000 42 H 6.531263 0.000000 43 H 6.982007 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185733 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3570190137 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2313 1581. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000759 0.000000127 -0.000000279 2 9 0.000000371 0.000001418 -0.000000240 3 9 0.000000931 -0.000000267 0.000000335 4 8 -0.000000471 -0.000000085 -0.000000087 5 1 -0.000000468 -0.000000147 -0.000000142 6 7 0.000000399 -0.000000517 0.000000245 7 7 -0.000000192 -0.000000358 0.000000048 8 7 0.000000126 -0.000000614 0.000000203 9 7 -0.000000157 -0.000000098 -0.000000050 10 7 -0.000000087 0.000000025 -0.000000044 11 6 0.000000012 -0.000000292 0.000000031 12 6 0.000000511 -0.000000640 0.000000291 13 6 0.000000079 -0.000000653 0.000000210 14 6 -0.000000079 -0.000000393 0.000000088 15 6 0.000000328 0.000000213 0.000000129 16 6 0.000000179 0.000000584 -0.000000090 17 6 0.000000485 0.000000961 -0.000000099 18 6 0.000000955 0.000000920 0.000000039 19 6 0.000001070 0.000000392 0.000000202 20 6 0.000000857 0.000000157 0.000000210 21 6 0.000000103 -0.000000205 0.000000042 22 6 -0.000000324 -0.000000061 -0.000000046 23 6 -0.000000868 0.000000177 -0.000000258 24 6 -0.000000484 0.000000046 -0.000000161 25 6 -0.000000412 0.000000035 -0.000000131 26 6 -0.000000761 0.000000185 -0.000000252 27 6 -0.000000676 0.000000133 -0.000000277 28 6 -0.000000227 0.000000037 -0.000000111 29 6 0.000000119 -0.000000115 0.000000021 30 6 0.000000032 -0.000000076 0.000000033 31 6 -0.000000196 0.000000042 0.000000019 32 1 -0.000000196 -0.000000156 -0.000000018 33 1 0.000000796 -0.000000819 0.000000417 34 1 -0.000000195 0.000000678 -0.000000215 35 1 0.000001137 0.000001161 0.000000052 36 1 0.000000312 -0.000000474 0.000000209 37 1 -0.000001152 0.000000307 -0.000000414 38 1 -0.000001083 0.000000287 -0.000000385 39 1 -0.000000947 0.000000273 -0.000000332 40 1 0.000000438 -0.000000199 0.000000186 41 1 0.000000287 -0.000000202 0.000000142 42 1 0.000000413 -0.000000828 0.000000315 43 1 -0.000000209 -0.000000956 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001418 RMS 0.000000458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000023 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 35 DE= 1.96D-11 DEPred=-7.40D-12 R=-2.64D+00 Trust test=-2.64D+00 RLast= 2.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00031 0.00270 0.00367 0.00904 0.01106 Eigenvalues --- 0.01296 0.01499 0.01582 0.01711 0.01807 Eigenvalues --- 0.01888 0.01910 0.01983 0.02071 0.02100 Eigenvalues --- 0.02119 0.02170 0.02193 0.02205 0.02211 Eigenvalues --- 0.02232 0.02234 0.02240 0.02332 0.02395 Eigenvalues --- 0.02457 0.02497 0.02538 0.02571 0.02616 Eigenvalues --- 0.02920 0.03832 0.04255 0.05343 0.05682 Eigenvalues --- 0.05759 0.05898 0.06563 0.06633 0.07453 Eigenvalues --- 0.08308 0.08562 0.09269 0.10487 0.12613 Eigenvalues --- 0.13154 0.14573 0.15812 0.15978 0.15995 Eigenvalues --- 0.16000 0.16003 0.16013 0.16020 0.16071 Eigenvalues --- 0.16753 0.17615 0.18015 0.19742 0.21070 Eigenvalues --- 0.22047 0.22593 0.22794 0.23004 0.23748 Eigenvalues --- 0.23956 0.24101 0.24398 0.24560 0.24995 Eigenvalues --- 0.25084 0.25593 0.25899 0.26576 0.27893 Eigenvalues --- 0.29201 0.30116 0.30918 0.31887 0.32766 Eigenvalues --- 0.33350 0.34192 0.34369 0.34990 0.35052 Eigenvalues --- 0.35247 0.35336 0.35372 0.35417 0.35475 Eigenvalues --- 0.35490 0.35618 0.35682 0.35791 0.35861 Eigenvalues --- 0.36020 0.36236 0.36643 0.41031 0.42456 Eigenvalues --- 0.42744 0.44306 0.45665 0.46080 0.46384 Eigenvalues --- 0.46877 0.47664 0.48452 0.49334 0.49843 Eigenvalues --- 0.50660 0.51256 0.51675 0.52727 0.53713 Eigenvalues --- 0.54723 0.56371 0.57713 0.58713 0.61747 Eigenvalues --- 0.64912 0.67385 1.35285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.54683409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46382 0.53618 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 0.00000 0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 -0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.283550D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681386 5.296134 7.291147 2 9 0 -1.137535 7.904975 3.756129 3 9 0 3.818342 9.714343 3.895152 4 8 0 3.133410 5.687222 4.876702 5 1 0 3.391162 5.429058 3.965723 6 7 0 5.358900 7.366268 0.981253 7 7 0 4.540809 5.973099 2.545047 8 7 0 5.011682 7.104873 3.122682 9 7 0 2.004543 7.550159 8.468184 10 7 0 -0.402223 9.353913 15.460043 11 6 0 4.769152 6.181546 1.262318 12 6 0 5.489059 7.920806 2.171436 13 6 0 4.924410 7.275551 4.563123 14 6 0 3.515677 7.001732 5.052191 15 6 0 2.372605 8.051828 4.905971 16 6 0 1.032752 7.532420 4.538634 17 6 0 0.076635 8.366328 4.096366 18 6 0 0.271811 9.798968 4.214799 19 6 0 1.548624 10.216395 4.189276 20 6 0 2.585966 9.405625 4.365741 21 6 0 3.013388 7.630617 6.283465 22 6 0 2.262694 6.939595 7.351495 23 6 0 1.047655 5.496001 8.873051 24 6 0 1.313249 6.747721 9.348478 25 6 0 0.937737 7.291097 10.666804 26 6 0 0.270404 6.511221 11.617349 27 6 0 -0.076452 7.036796 12.849080 28 6 0 0.242495 8.363438 13.153815 29 6 0 0.909819 9.151759 12.213028 30 6 0 1.251902 8.616317 10.983110 31 6 0 -0.114373 8.912073 14.430063 32 1 0 4.500589 5.453290 0.510676 33 1 0 5.907926 8.892256 2.387984 34 1 0 0.829469 6.475459 4.642598 35 1 0 -0.577684 10.416200 4.500392 36 1 0 3.614095 8.436817 6.690999 37 1 0 0.524802 4.685882 9.358431 38 1 0 0.017773 5.479893 11.399550 39 1 0 -0.593187 6.425038 13.579409 40 1 0 1.156761 10.180265 12.449842 41 1 0 1.768689 9.220188 10.248040 42 1 0 5.254242 8.281137 4.805015 43 1 0 5.585843 6.551696 5.046409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220031 0.000000 3 F 5.968244 5.277675 0.000000 4 O 2.844446 4.941162 4.201223 0.000000 5 H 3.741584 5.165577 4.307102 0.981309 0.000000 6 N 7.591069 7.084759 4.046922 4.790253 4.065936 7 N 5.582119 6.119024 4.042480 2.738451 1.906827 8 N 5.633695 6.233321 2.971549 2.935000 2.478943 9 N 2.563294 5.674682 5.374586 4.200431 5.166618 10 N 9.356167 11.816164 12.316241 11.745316 12.724530 11 C 6.831181 6.639145 4.507384 3.997972 3.126258 12 C 6.899183 6.813461 2.996542 4.225689 3.718796 13 C 4.677330 6.147730 2.759942 2.414291 2.473312 14 C 3.359556 4.914062 2.964557 1.380167 1.915521 15 C 3.709542 3.696591 2.424019 2.484158 2.966555 16 C 3.605278 2.336933 3.596439 2.816347 3.211613 17 C 4.712530 1.342690 3.982211 4.138890 4.430656 18 C 5.632614 2.404963 3.561912 5.053051 5.374803 19 C 5.817921 3.570116 2.343115 4.847423 5.134542 20 C 5.124860 4.060547 1.354810 3.793060 4.076941 21 C 2.870447 4.867532 3.270153 2.402118 3.218929 22 C 1.744284 5.041842 4.697401 2.907093 3.875386 23 C 1.715803 6.063094 7.088765 4.511956 5.438601 24 C 2.544649 6.214495 6.694408 4.943119 5.918669 25 C 3.990984 7.241618 7.747598 6.396771 7.375024 26 C 4.709918 8.107010 9.081860 7.369674 8.334122 27 C 6.083627 9.195727 10.124797 8.699620 9.670740 28 C 6.771236 9.509531 10.016709 9.166795 10.146218 29 C 6.299688 8.790067 8.829670 8.412435 9.382623 30 C 4.983840 7.644912 7.617836 7.029075 7.998674 31 C 8.201456 10.770050 11.273608 10.593133 11.572493 32 H 7.344889 6.952134 5.484224 4.581057 3.628879 33 H 7.405184 7.244658 2.704394 4.915679 4.562577 34 H 3.021817 2.588137 4.470169 2.446276 2.848751 35 H 6.253542 2.678360 4.492657 6.023044 6.396030 36 H 3.736233 5.610197 3.080673 3.329115 4.064904 37 H 2.446171 6.671710 8.122822 5.281421 6.152205 38 H 4.436254 8.101707 9.417584 7.231717 8.163586 39 H 6.781618 9.949039 11.138490 9.495737 10.454185 40 H 7.123348 9.274771 8.971277 9.024800 9.977314 41 H 4.914167 7.233314 6.693613 6.572335 7.514825 42 H 5.277916 6.488180 2.223452 3.351338 3.508538 43 H 4.675476 6.978538 3.801550 2.605867 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633499 6.149435 0.000000 10 N 15.709126 14.235891 13.659394 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439639 12 C 1.319465 2.198255 1.341084 7.206127 14.606440 13 C 3.609266 2.432316 1.453140 4.883701 12.305913 14 C 4.483625 2.897370 2.443701 3.775355 11.366886 15 C 4.979092 3.820496 3.322886 3.616144 10.990157 16 C 5.603403 4.325776 4.244951 4.047969 11.164863 17 C 6.213403 5.297451 5.185945 4.847241 11.416558 18 C 6.500178 5.970737 5.560328 5.113784 11.274215 19 C 5.738714 5.446304 4.776188 5.062186 11.470828 20 C 4.827308 4.349549 3.566897 4.539917 11.489799 21 C 5.803857 4.365335 3.776259 2.407746 9.942120 22 C 7.095669 5.406096 5.046495 1.298624 8.870133 23 C 9.185054 7.243852 7.167198 2.301982 7.770077 24 C 9.314523 7.569931 7.250276 1.377212 6.861947 25 C 10.647170 8.982327 8.575867 2.457462 5.387564 26 C 11.821609 10.041544 9.746358 3.742175 4.826969 27 C 13.057447 11.341237 10.977093 4.877124 3.506036 28 C 13.241722 11.693382 11.178227 5.071625 2.591407 29 C 12.212087 10.805454 10.180836 4.217511 3.507910 30 C 10.884264 9.434216 8.843457 2.833375 4.829401 31 C 14.601943 13.098164 12.545887 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130205 7.348908 14.522736 34 H 5.891921 4.292567 4.494131 4.143777 11.261425 35 H 7.545161 7.054325 6.641084 5.534027 11.012411 36 H 6.065609 4.910970 4.057118 2.556405 9.688551 37 H 10.036437 8.012954 8.054078 3.344586 7.738189 38 H 11.858624 9.955066 9.802359 4.101971 5.627791 39 H 13.965200 12.178642 11.883597 5.842836 3.485909 40 H 12.534156 11.280824 10.550562 4.846627 3.489213 41 H 10.109400 8.807062 8.109395 2.452043 5.647630 42 H 3.933077 3.308094 2.067046 4.951129 12.110990 43 H 4.152171 2.771945 2.082400 5.052839 12.335037 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610773 1.516144 0.000000 15 C 4.745271 4.148148 2.689211 1.559068 0.000000 16 C 5.149738 5.060943 3.900203 2.590422 1.483215 17 C 5.901256 5.761786 4.990849 3.821352 2.454761 18 C 6.482975 5.909526 5.304304 4.364449 2.818431 19 C 5.934551 4.986826 4.492689 3.866262 2.424448 20 C 4.979179 3.930345 3.169305 2.667260 1.473139 21 C 5.513114 4.808528 2.595698 1.470995 1.576550 22 C 6.628352 6.181037 3.869447 2.619280 2.688816 23 C 8.499575 8.397464 6.063952 4.791381 4.901578 24 C 8.811912 8.385908 6.018198 4.834593 4.749610 25 C 10.215440 9.658279 7.290317 6.184933 5.985379 26 C 11.294870 10.883316 8.485639 7.339871 7.199674 27 C 12.588264 12.073462 9.681049 8.584644 8.373838 28 C 12.909647 12.179286 9.843974 8.843318 8.524166 29 C 11.984768 11.104876 8.840710 7.917746 7.532773 30 C 10.620403 9.802185 7.516728 6.550372 6.205340 31 C 14.307135 13.514992 11.199288 10.235778 9.880962 32 H 1.080485 3.134299 4.463472 4.898273 5.531667 33 H 3.148315 1.079842 2.883101 4.049066 4.420981 34 H 5.199402 5.468770 4.173128 2.767750 2.221615 35 H 7.550237 6.961063 6.335665 5.358981 3.802494 36 H 5.990909 4.920184 2.755598 2.180561 2.208130 37 H 9.262751 9.314584 7.004135 5.731684 5.879487 38 H 11.217460 11.002324 8.604430 7.405424 7.370662 39 H 13.435949 13.014335 10.604748 9.483080 9.309721 40 H 12.417722 11.380667 9.210476 8.390041 7.932118 41 H 9.948836 8.986717 6.786639 5.913575 5.501589 42 H 4.146602 2.668468 1.085590 2.172690 2.892509 43 H 3.888874 3.185797 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734862 4.061696 3.635576 2.647831 22 C 3.126721 4.172563 4.688122 4.609441 3.885941 23 C 4.788986 5.656711 6.388801 6.668646 6.161770 24 C 4.881498 5.633274 6.062125 6.221291 5.788949 25 C 6.133656 6.713291 6.954225 7.133648 6.847721 26 C 7.192511 7.748816 8.099816 8.398716 8.144030 27 C 8.398779 8.854439 9.072028 9.367120 9.201460 28 C 8.691170 9.058968 9.053597 9.246750 9.154685 29 C 7.844341 8.197030 8.049696 8.119244 8.028314 30 C 6.538664 6.990779 6.940409 6.986021 6.796492 31 C 10.052846 10.349861 10.260962 10.456603 10.431970 32 H 5.707287 6.396432 7.105492 6.703236 5.843652 33 H 5.499253 6.099109 5.993761 4.899134 3.900063 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376972 3.700228 2.720747 37 H 5.620607 6.437069 7.257038 7.639041 7.172958 38 H 7.232926 7.853118 8.386871 8.761622 8.454671 39 H 9.252329 9.702854 9.991374 10.350669 10.192281 40 H 8.343480 8.616124 8.291227 8.269934 8.245931 41 H 5.998957 6.437019 6.243046 6.144061 5.941697 42 H 4.295640 5.226572 5.241830 4.225632 2.928674 43 H 4.685114 5.877656 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280594 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214923 4.270556 2.796158 29 C 6.472913 5.509850 4.953687 3.761357 2.419432 30 C 5.114793 4.125739 3.772326 2.483433 1.398198 31 C 8.819982 7.723163 6.625726 5.704826 4.230439 32 H 6.346464 7.349428 9.047314 9.483746 10.918718 33 H 5.014464 6.460422 8.787086 8.611537 9.788021 34 H 2.965862 3.099625 4.347835 4.738509 6.080135 35 H 4.882072 5.318206 6.780135 6.366891 7.077246 36 H 1.084846 2.122314 4.471730 3.899889 4.927738 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306636 4.853571 2.728391 2.737251 2.159563 39 H 8.227492 6.870789 5.070038 4.651818 3.402507 40 H 6.926180 6.141511 5.894715 4.628747 3.402129 41 H 4.449030 3.719559 4.034856 2.670156 2.141784 42 H 2.762321 4.151344 6.480839 6.206919 7.346630 43 H 3.051540 4.062906 6.029331 6.066406 7.330787 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931968 13.254924 13.654644 12.787390 11.411862 33 H 11.073941 12.193853 12.177023 11.026328 9.779105 34 H 6.997212 8.275394 8.737838 8.029972 6.705506 35 H 8.162058 9.020654 8.931308 7.955893 6.972274 36 H 6.257565 7.314518 7.289792 6.190077 4.902489 37 H 2.915354 4.251228 5.292358 5.314228 4.314693 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624334 9.729937 9.737907 8.631955 7.368848 43 H 8.451791 9.652906 9.877439 8.943487 7.634797 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464032 4.163097 0.000000 34 H 10.130271 5.620919 6.059284 0.000000 35 H 10.053627 8.144764 6.989122 4.186854 0.000000 36 H 8.603514 6.919805 4.897451 3.974546 5.127156 37 H 6.632548 9.730291 9.760058 5.053166 7.592928 38 H 4.580538 11.775565 11.293647 6.877965 8.504121 39 H 2.671744 14.059966 13.175722 9.049480 9.917569 40 H 2.673083 13.269105 11.201496 8.647876 8.139884 41 H 4.596757 10.792083 8.889393 6.311628 6.322291 42 H 11.039097 5.196736 2.577365 4.781785 6.217930 43 H 11.230174 4.791362 3.556569 4.774093 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621736 2.248044 0.000000 39 H 8.318575 4.700130 2.453234 0.000000 40 H 6.499413 6.335964 4.949131 4.294179 0.000000 41 H 4.083104 4.785247 4.287364 4.948671 2.478736 42 H 2.504247 7.485122 8.874428 10.706425 8.879156 43 H 3.185301 6.905717 8.515549 10.536059 9.359171 41 42 43 41 H 0.000000 42 H 6.531265 0.000000 43 H 6.982011 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185734 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3569928331 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000009 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3442 1160. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3194 1147. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000835 0.000000183 -0.000000278 2 9 0.000000354 0.000001421 -0.000000236 3 9 0.000000955 -0.000000242 0.000000365 4 8 -0.000000520 -0.000000037 0.000000046 5 1 -0.000000433 -0.000000173 -0.000000259 6 7 0.000000299 -0.000000487 0.000000218 7 7 -0.000000040 -0.000000423 0.000000092 8 7 0.000000129 -0.000000626 0.000000158 9 7 -0.000000106 -0.000000100 -0.000000024 10 7 -0.000000104 0.000000051 -0.000000024 11 6 0.000000019 -0.000000266 0.000000097 12 6 0.000000432 -0.000000620 0.000000317 13 6 0.000000071 -0.000000735 0.000000169 14 6 0.000000004 -0.000000267 -0.000000051 15 6 0.000000267 0.000000074 0.000000161 16 6 0.000000165 0.000000602 -0.000000099 17 6 0.000000564 0.000001031 -0.000000097 18 6 0.000000869 0.000000878 0.000000067 19 6 0.000001007 0.000000462 0.000000253 20 6 0.000000941 0.000000087 0.000000152 21 6 0.000000008 -0.000000203 0.000000006 22 6 -0.000000192 -0.000000103 -0.000000043 23 6 -0.000000888 0.000000133 -0.000000292 24 6 -0.000000472 0.000000048 -0.000000136 25 6 -0.000000410 0.000000030 -0.000000119 26 6 -0.000000776 0.000000172 -0.000000192 27 6 -0.000000633 0.000000168 -0.000000276 28 6 -0.000000237 0.000000080 -0.000000081 29 6 0.000000071 -0.000000156 0.000000041 30 6 0.000000028 -0.000000023 0.000000062 31 6 -0.000000157 -0.000000031 -0.000000094 32 1 -0.000000167 -0.000000163 -0.000000002 33 1 0.000000797 -0.000000772 0.000000412 34 1 -0.000000185 0.000000686 -0.000000203 35 1 0.000001174 0.000001141 0.000000046 36 1 0.000000308 -0.000000483 0.000000194 37 1 -0.000001192 0.000000312 -0.000000417 38 1 -0.000001067 0.000000280 -0.000000380 39 1 -0.000000922 0.000000266 -0.000000340 40 1 0.000000415 -0.000000197 0.000000162 41 1 0.000000262 -0.000000190 0.000000123 42 1 0.000000388 -0.000000854 0.000000300 43 1 -0.000000193 -0.000000952 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001421 RMS 0.000000457 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 0.000000043 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 36 DE= -4.09D-12 DEPred=-3.28D-12 R= 1.25D+00 Trust test= 1.25D+00 RLast= 4.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00046 0.00232 0.00454 0.00843 0.01114 Eigenvalues --- 0.01305 0.01500 0.01521 0.01693 0.01805 Eigenvalues --- 0.01878 0.01908 0.01989 0.02076 0.02100 Eigenvalues --- 0.02119 0.02170 0.02179 0.02192 0.02206 Eigenvalues --- 0.02221 0.02233 0.02241 0.02317 0.02388 Eigenvalues --- 0.02449 0.02486 0.02537 0.02568 0.02616 Eigenvalues --- 0.02939 0.03814 0.03961 0.05250 0.05678 Eigenvalues --- 0.05740 0.05884 0.06553 0.06620 0.07446 Eigenvalues --- 0.08288 0.08320 0.09261 0.10407 0.12429 Eigenvalues --- 0.13133 0.14131 0.15814 0.15946 0.15986 Eigenvalues --- 0.15994 0.16000 0.16006 0.16014 0.16063 Eigenvalues --- 0.16634 0.17593 0.18086 0.19609 0.21037 Eigenvalues --- 0.22031 0.22470 0.22752 0.22961 0.23750 Eigenvalues --- 0.23871 0.24059 0.24351 0.24486 0.24999 Eigenvalues --- 0.25104 0.25638 0.25892 0.26519 0.27825 Eigenvalues --- 0.28994 0.30092 0.30816 0.31895 0.32726 Eigenvalues --- 0.33333 0.34111 0.34365 0.34940 0.35018 Eigenvalues --- 0.35200 0.35327 0.35366 0.35415 0.35473 Eigenvalues --- 0.35487 0.35614 0.35680 0.35751 0.35859 Eigenvalues --- 0.36024 0.36235 0.36588 0.41078 0.42389 Eigenvalues --- 0.42670 0.42828 0.44717 0.46082 0.46407 Eigenvalues --- 0.46861 0.47578 0.48449 0.48990 0.49498 Eigenvalues --- 0.50339 0.51236 0.51616 0.52722 0.53574 Eigenvalues --- 0.54656 0.56253 0.57332 0.58706 0.61146 Eigenvalues --- 0.64922 0.67178 1.33402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.82725260D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75305 0.24695 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 -0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 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-0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14109 -0.00000 -0.00000 0.00000 -0.00000 3.14109 D111 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D112 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 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 0.000013 0.000004 NO Predicted change in Energy=-1.065856D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681368 5.296141 7.291140 2 9 0 -1.137535 7.904971 3.756120 3 9 0 3.818337 9.714348 3.895151 4 8 0 3.133412 5.687224 4.876701 5 1 0 3.391175 5.429056 3.965726 6 7 0 5.358892 7.366266 0.981255 7 7 0 4.540838 5.973086 2.545058 8 7 0 5.011687 7.104873 3.122686 9 7 0 2.004542 7.550159 8.468183 10 7 0 -0.402204 9.353907 15.460051 11 6 0 4.769172 6.181532 1.262327 12 6 0 5.489042 7.920813 2.171434 13 6 0 4.924410 7.275557 4.563126 14 6 0 3.515676 7.001735 5.052190 15 6 0 2.372603 8.051829 4.905969 16 6 0 1.032751 7.532418 4.538629 17 6 0 0.076633 8.366325 4.096360 18 6 0 0.271806 9.798966 4.214796 19 6 0 1.548618 10.216395 4.189275 20 6 0 2.585962 9.405628 4.365740 21 6 0 3.013384 7.630619 6.283463 22 6 0 2.262688 6.939597 7.351493 23 6 0 1.047639 5.496006 8.873044 24 6 0 1.313243 6.747723 9.348475 25 6 0 0.937735 7.291098 10.666804 26 6 0 0.270394 6.511224 11.617345 27 6 0 -0.076456 7.036797 12.849078 28 6 0 0.242504 8.363435 13.153819 29 6 0 0.909835 9.151754 12.213035 30 6 0 1.251914 8.616313 10.983115 31 6 0 -0.114358 8.912068 14.430069 32 1 0 4.500624 5.453266 0.510690 33 1 0 5.907889 8.892273 2.387977 34 1 0 0.829470 6.475457 4.642591 35 1 0 -0.577691 10.416196 4.500389 36 1 0 3.614089 8.436820 6.690998 37 1 0 0.524781 4.685890 9.358421 38 1 0 0.017753 5.479900 11.399542 39 1 0 -0.593197 6.425041 13.579405 40 1 0 1.156788 10.180256 12.449853 41 1 0 1.768706 9.220183 10.248047 42 1 0 5.254237 8.281145 4.805015 43 1 0 5.585845 6.551708 5.046417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220017 0.000000 3 F 5.968243 5.277674 0.000000 4 O 2.844449 4.941163 4.201225 0.000000 5 H 3.741588 5.165588 4.307108 0.981309 0.000000 6 N 7.591063 7.084747 4.046923 4.790245 4.065927 7 N 5.582124 6.119050 4.042500 2.738453 1.906828 8 N 5.633697 6.233324 2.971556 2.934998 2.478939 9 N 2.563294 5.674688 5.374587 4.200431 5.166619 10 N 9.356167 11.816181 12.316241 11.745316 12.724531 11 C 6.831181 6.639159 4.507398 3.997968 3.126253 12 C 6.899179 6.813443 2.996535 4.225681 3.718788 13 C 4.677335 6.147731 2.759944 2.414291 2.473310 14 C 3.359558 4.914062 2.964559 1.380167 1.915522 15 C 3.709537 3.696591 2.424019 2.484158 2.966561 16 C 3.605268 2.336933 3.596439 2.816348 3.211622 17 C 4.712518 1.342690 3.982210 4.138891 4.430666 18 C 5.632601 2.404963 3.561912 5.053052 5.374813 19 C 5.817911 3.570115 2.343115 4.847424 5.134550 20 C 5.124855 4.060546 1.354810 3.793060 4.076948 21 C 2.870447 4.867531 3.270154 2.402118 3.218930 22 C 1.744284 5.041842 4.697401 2.907093 3.875388 23 C 1.715803 6.063085 7.088765 4.511959 5.438604 24 C 2.544649 6.214497 6.694408 4.943120 5.918672 25 C 3.990984 7.241625 7.747599 6.396772 7.375026 26 C 4.709918 8.107012 9.081860 7.369676 8.334124 27 C 6.083627 9.195733 10.124797 8.699621 9.670742 28 C 6.771235 9.509544 10.016710 9.166795 10.146219 29 C 6.299688 8.790085 8.829671 8.412434 9.382624 30 C 4.983840 7.644928 7.617837 7.029075 7.998675 31 C 8.201456 10.770066 11.273609 10.593134 11.572494 32 H 7.344889 6.952159 5.484242 4.581054 3.628876 33 H 7.405177 7.244624 2.704368 4.915670 4.562567 34 H 3.021809 2.588137 4.470168 2.446276 2.848759 35 H 6.253527 2.678360 4.492657 6.023045 6.396040 36 H 3.736234 5.610197 3.080675 3.329114 4.064904 37 H 2.446171 6.671698 8.122821 5.281424 6.152209 38 H 4.436255 8.101701 9.417583 7.231720 8.163589 39 H 6.781618 9.949041 11.138490 9.495739 10.454187 40 H 7.123348 9.274795 8.971278 9.024799 9.977314 41 H 4.914167 7.233335 6.693614 6.572334 7.514826 42 H 5.277922 6.488177 2.223450 3.351338 3.508536 43 H 4.675485 6.978540 3.801551 2.605870 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206070 6.633504 6.149434 0.000000 10 N 15.709121 14.235894 13.659390 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439639 12 C 1.319465 2.198256 1.341084 7.206121 14.606433 13 C 3.609266 2.432315 1.453140 4.883698 12.305906 14 C 4.483619 2.897376 2.443700 3.775355 11.366885 15 C 4.979086 3.820513 3.322889 3.616146 10.990160 16 C 5.603393 4.325797 4.244953 4.047974 11.164873 17 C 6.213394 5.297477 5.185949 4.847246 11.416570 18 C 6.500174 5.970764 5.560335 5.113787 11.274224 19 C 5.738712 5.446329 4.776194 5.062187 11.470832 20 C 4.827305 4.349571 3.566903 4.539918 11.489802 21 C 5.803852 4.365341 3.776259 2.407746 9.942119 22 C 7.095664 5.406101 5.046495 1.298624 8.870133 23 C 9.185048 7.243856 7.167199 2.301982 7.770078 24 C 9.314518 7.569935 7.250275 1.377212 6.861947 25 C 10.647165 8.982330 8.575865 2.457462 5.387564 26 C 11.821604 10.041547 9.746358 3.742175 4.826969 27 C 13.057442 11.341240 10.977092 4.877124 3.506036 28 C 13.241717 11.693385 11.178225 5.071624 2.591407 29 C 12.212082 10.805456 10.180832 4.217511 3.507909 30 C 10.884259 9.434219 8.843455 2.833375 4.829400 31 C 14.601938 13.098167 12.545884 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599366 16.209137 33 H 2.146849 3.227253 2.130206 7.348898 14.522724 34 H 5.891908 4.292583 4.494131 4.143783 11.261436 35 H 7.545157 7.054352 6.641090 5.534030 11.012422 36 H 6.065607 4.910975 4.057119 2.556403 9.688547 37 H 10.036432 8.012959 8.054079 3.344586 7.738189 38 H 11.858619 9.955070 9.802360 4.101971 5.627791 39 H 13.965195 12.178645 11.883597 5.842836 3.485909 40 H 12.534151 11.280826 10.550557 4.846626 3.489212 41 H 10.109396 8.807065 8.109392 2.452042 5.647629 42 H 3.933077 3.308094 2.067046 4.951127 12.110984 43 H 4.152175 2.771938 2.082400 5.052833 12.335024 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610766 1.516144 0.000000 15 C 4.745280 4.148137 2.689211 1.559068 0.000000 16 C 5.149747 5.060928 3.900203 2.590422 1.483216 17 C 5.901270 5.761770 4.990850 3.821353 2.454761 18 C 6.482994 5.909513 5.304305 4.364450 2.818432 19 C 5.934569 4.986815 4.492690 3.866262 2.424448 20 C 4.979194 3.930334 3.169306 2.667261 1.473140 21 C 5.513116 4.808521 2.595698 1.470995 1.576550 22 C 6.628353 6.181031 3.869447 2.619281 2.688815 23 C 8.499574 8.397459 6.063955 4.791383 4.901576 24 C 8.811913 8.385902 6.018198 4.834594 4.749610 25 C 10.215440 9.658273 7.290315 6.184933 5.985380 26 C 11.294870 10.883311 8.485639 7.339871 7.199674 27 C 12.588264 12.073456 9.681047 8.584644 8.373839 28 C 12.909647 12.179279 9.843969 8.843318 8.524169 29 C 11.984769 11.104868 8.840703 7.917745 7.532778 30 C 10.620404 9.802178 7.516722 6.550371 6.205344 31 C 14.307136 13.514985 11.199282 10.235778 9.880966 32 H 1.080485 3.134299 4.463471 4.898275 5.531680 33 H 3.148315 1.079842 2.883102 4.049055 4.420959 34 H 5.199406 5.468755 4.173129 2.767750 2.221615 35 H 7.550256 6.961050 6.335666 5.358981 3.802494 36 H 5.990911 4.920180 2.755597 2.180561 2.208130 37 H 9.262750 9.314580 7.004139 5.731686 5.879483 38 H 11.217459 11.002320 8.604432 7.405425 7.370660 39 H 13.435948 13.014329 10.604747 9.483080 9.309721 40 H 12.417723 11.380659 9.210467 8.390039 7.932124 41 H 9.948837 8.986709 6.786632 5.913573 5.501595 42 H 4.146602 2.668468 1.085590 2.172690 2.892507 43 H 3.888872 3.185804 1.093172 2.118527 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755339 2.366036 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734861 4.061695 3.635574 2.647830 22 C 3.126721 4.172562 4.688120 4.609438 3.885940 23 C 4.788982 5.656703 6.388791 6.668638 6.161766 24 C 4.881500 5.633275 6.062123 6.221288 5.788948 25 C 6.133660 6.713296 6.954227 7.133647 6.847722 26 C 7.192513 7.748816 8.099814 8.398712 8.144028 27 C 8.398783 8.854443 9.072028 9.367118 9.201460 28 C 8.691178 9.058977 9.053604 9.246753 9.154687 29 C 7.844352 8.197044 8.049708 8.119250 8.028318 30 C 6.538674 6.990792 6.940420 6.986026 6.796496 31 C 10.052855 10.349872 10.260971 10.456607 10.431973 32 H 5.707304 6.396456 7.105520 6.703263 5.843672 33 H 5.499226 6.099077 5.993729 4.899104 3.900036 34 H 1.081341 2.107253 3.397015 3.836311 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387564 4.376972 3.700227 2.720746 37 H 5.620601 6.437059 7.257026 7.639031 7.172953 38 H 7.232924 7.853113 8.386862 8.761614 8.454668 39 H 9.252331 9.702855 9.991372 10.350665 10.192280 40 H 8.343494 8.616142 8.291244 8.269944 8.245936 41 H 5.998969 6.437036 6.243062 6.144070 5.941703 42 H 4.295637 5.226570 5.241828 4.225629 2.928671 43 H 4.685115 5.877658 6.282937 5.519404 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474535 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280594 5.975324 4.409816 3.777440 2.419830 28 C 7.444231 6.306778 5.214923 4.270556 2.796158 29 C 6.472912 5.509849 4.953687 3.761356 2.419432 30 C 5.114792 4.125739 3.772326 2.483433 1.398198 31 C 8.819982 7.723163 6.625726 5.704826 4.230439 32 H 6.346468 7.349430 9.047315 9.483748 10.918720 33 H 5.014453 6.460412 8.787079 8.611527 9.788011 34 H 2.965863 3.099627 4.347833 4.738514 6.080143 35 H 4.882070 5.318203 6.780123 6.366887 7.077247 36 H 1.084846 2.122313 4.471731 3.899888 4.927735 37 H 4.931526 3.482425 1.079472 2.207471 2.944402 38 H 6.306636 4.853571 2.728391 2.737252 2.159563 39 H 8.227492 6.870789 5.070038 4.651818 3.402507 40 H 6.926179 6.141511 5.894715 4.628747 3.402129 41 H 4.449029 3.719559 4.034856 2.670156 2.141784 42 H 2.762321 4.151345 6.480843 6.206919 7.346628 43 H 3.051538 4.062905 6.029336 6.066403 7.330782 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931970 13.254926 13.654647 12.787394 11.411866 33 H 11.073932 12.193844 12.177011 11.026316 9.779093 34 H 6.997216 8.275400 8.737848 8.029984 6.705518 35 H 8.162053 9.020653 8.931315 7.955907 6.972285 36 H 6.257564 7.314516 7.289789 6.190073 4.902485 37 H 2.915355 4.251228 5.292358 5.314228 4.314693 38 H 1.083926 2.129310 3.382717 3.865241 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624335 9.729936 9.737904 8.631949 7.368843 43 H 8.451789 9.652900 9.877429 8.943473 7.634784 31 32 33 34 35 31 C 0.000000 32 H 15.066868 0.000000 33 H 13.464020 4.163096 0.000000 34 H 10.130283 5.620930 6.059259 0.000000 35 H 10.053637 8.144794 6.989090 4.186854 0.000000 36 H 8.603511 6.919809 4.897443 3.974547 5.127155 37 H 6.632548 9.730290 9.760052 5.053162 7.592913 38 H 4.580538 11.775566 11.293640 6.877966 8.504110 39 H 2.671744 14.059967 13.175713 9.049485 9.917564 40 H 2.673083 13.269110 11.201482 8.647891 8.139905 41 H 4.596757 10.792088 8.889379 6.311642 6.322309 42 H 11.039092 5.196736 2.577365 4.781783 6.217928 43 H 11.230162 4.791357 3.556581 4.774095 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543325 0.000000 38 H 6.621737 2.248044 0.000000 39 H 8.318573 4.700131 2.453234 0.000000 40 H 6.499408 6.335964 4.949131 4.294179 0.000000 41 H 4.083098 4.785248 4.287364 4.948671 2.478736 42 H 2.504247 7.485127 8.874431 10.706425 8.879147 43 H 3.185297 6.905724 8.515551 10.536056 9.359154 41 42 43 41 H 0.000000 42 H 6.531257 0.000000 43 H 6.981996 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185730 0.0636830 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3568502671 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000011 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1776. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1202 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1776. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2401 2007. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000767 0.000000053 -0.000000243 2 9 0.000000316 0.000001370 -0.000000239 3 9 0.000000963 -0.000000263 0.000000339 4 8 -0.000000461 -0.000000176 -0.000000284 5 1 -0.000000513 -0.000000079 0.000000066 6 7 0.000000549 -0.000000560 0.000000177 7 7 -0.000000435 -0.000000241 -0.000000024 8 7 0.000000222 -0.000000577 0.000000215 9 7 -0.000000216 -0.000000096 0.000000007 10 7 -0.000000085 -0.000000053 -0.000000170 11 6 -0.000000084 -0.000000358 0.000000043 12 6 0.000000588 -0.000000689 0.000000372 13 6 0.000000070 -0.000000622 0.000000210 14 6 -0.000000057 -0.000000324 0.000000123 15 6 0.000000334 0.000000194 -0.000000027 16 6 0.000000196 0.000000608 -0.000000094 17 6 0.000000484 0.000001031 -0.000000078 18 6 0.000001032 0.000000832 0.000000098 19 6 0.000001156 0.000000547 0.000000141 20 6 0.000000682 0.000000085 0.000000236 21 6 0.000000103 -0.000000259 0.000000125 22 6 -0.000000274 -0.000000063 -0.000000060 23 6 -0.000000783 0.000000234 -0.000000277 24 6 -0.000000494 0.000000065 -0.000000160 25 6 -0.000000381 0.000000061 -0.000000120 26 6 -0.000000659 0.000000172 -0.000000365 27 6 -0.000000684 0.000000045 -0.000000211 28 6 -0.000000253 -0.000000044 -0.000000136 29 6 0.000000136 0.000000051 -0.000000040 30 6 -0.000000011 -0.000000215 -0.000000052 31 6 -0.000000252 0.000000217 0.000000275 32 1 -0.000000249 -0.000000130 -0.000000039 33 1 0.000000849 -0.000000851 0.000000452 34 1 -0.000000196 0.000000646 -0.000000225 35 1 0.000001134 0.000001159 0.000000055 36 1 0.000000296 -0.000000433 0.000000205 37 1 -0.000001146 0.000000293 -0.000000419 38 1 -0.000001045 0.000000275 -0.000000358 39 1 -0.000000920 0.000000263 -0.000000298 40 1 0.000000380 -0.000000177 0.000000179 41 1 0.000000249 -0.000000181 0.000000124 42 1 0.000000426 -0.000000824 0.000000333 43 1 -0.000000200 -0.000000988 0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001370 RMS 0.000000462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000441 RMS 0.000000099 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 37 DE= 3.18D-12 DEPred=-1.07D-11 R=-2.99D-01 Trust test=-2.99D-01 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00099 0.00192 0.00259 0.00797 0.01125 Eigenvalues --- 0.01308 0.01497 0.01519 0.01661 0.01809 Eigenvalues --- 0.01888 0.01910 0.01965 0.02083 0.02102 Eigenvalues --- 0.02120 0.02170 0.02191 0.02205 0.02221 Eigenvalues --- 0.02232 0.02239 0.02267 0.02326 0.02371 Eigenvalues --- 0.02456 0.02468 0.02542 0.02569 0.02606 Eigenvalues --- 0.02889 0.03803 0.04173 0.05332 0.05685 Eigenvalues --- 0.05771 0.05884 0.06552 0.06653 0.07456 Eigenvalues --- 0.08280 0.08473 0.09276 0.10453 0.12385 Eigenvalues --- 0.13096 0.14679 0.15805 0.15923 0.15988 Eigenvalues --- 0.15996 0.16001 0.16007 0.16014 0.16070 Eigenvalues --- 0.16795 0.17638 0.18000 0.19635 0.20995 Eigenvalues --- 0.22025 0.22474 0.22770 0.22950 0.23737 Eigenvalues --- 0.23932 0.24087 0.24393 0.24470 0.24994 Eigenvalues --- 0.25092 0.25770 0.25898 0.26520 0.27800 Eigenvalues --- 0.29270 0.30068 0.30739 0.31909 0.32705 Eigenvalues --- 0.33348 0.34224 0.34373 0.35003 0.35065 Eigenvalues --- 0.35241 0.35333 0.35371 0.35416 0.35472 Eigenvalues --- 0.35478 0.35619 0.35683 0.35731 0.35862 Eigenvalues --- 0.36025 0.36238 0.36656 0.41054 0.42504 Eigenvalues --- 0.42740 0.43764 0.44438 0.46085 0.46369 Eigenvalues --- 0.46856 0.47595 0.48436 0.49072 0.49610 Eigenvalues --- 0.50329 0.51180 0.51704 0.52693 0.53603 Eigenvalues --- 0.54664 0.56324 0.57470 0.58733 0.61037 Eigenvalues --- 0.64930 0.67338 1.33734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.41181302D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20639 0.79361 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 0.00000 -0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 -0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 0.00000 -0.00000 0.00000 -0.00000 2.56077 R10 2.49343 0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.515239D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681356 5.296141 7.291135 2 9 0 -1.137528 7.905009 3.756121 3 9 0 3.818361 9.714345 3.895168 4 8 0 3.133399 5.687222 4.876696 5 1 0 3.391161 5.429053 3.965721 6 7 0 5.358885 7.366261 0.981254 7 7 0 4.540830 5.973077 2.545054 8 7 0 5.011685 7.104861 3.122685 9 7 0 2.004545 7.550154 8.468184 10 7 0 -0.402219 9.353909 15.460044 11 6 0 4.769161 6.181527 1.262323 12 6 0 5.489040 7.920803 2.171435 13 6 0 4.924411 7.275539 4.563125 14 6 0 3.515675 7.001729 5.052189 15 6 0 2.372610 8.051832 4.905971 16 6 0 1.032754 7.532435 4.538629 17 6 0 0.076644 8.366352 4.096363 18 6 0 0.271829 9.798990 4.214804 19 6 0 1.548644 10.216410 4.189286 20 6 0 2.585981 9.405632 4.365750 21 6 0 3.013388 7.630612 6.283465 22 6 0 2.262687 6.939593 7.351492 23 6 0 1.047628 5.496007 8.873040 24 6 0 1.313241 6.747720 9.348474 25 6 0 0.937735 7.291095 10.666803 26 6 0 0.270454 6.511201 11.617370 27 6 0 -0.076401 7.036776 12.849102 28 6 0 0.242496 8.363434 13.153815 29 6 0 0.909770 9.151773 12.213007 30 6 0 1.251853 8.616331 10.983089 31 6 0 -0.114370 8.912069 14.430064 32 1 0 4.500610 5.453265 0.510684 33 1 0 5.907890 8.892261 2.387980 34 1 0 0.829465 6.475475 4.642587 35 1 0 -0.577663 10.416226 4.500398 36 1 0 3.614099 8.436808 6.691002 37 1 0 0.524760 4.685895 9.358413 38 1 0 0.017867 5.479858 11.399590 39 1 0 -0.593095 6.425004 13.579449 40 1 0 1.156675 10.180291 12.449804 41 1 0 1.768601 9.220215 10.248002 42 1 0 5.254247 8.281124 4.805019 43 1 0 5.585839 6.551682 5.046413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220022 0.000000 3 F 5.968242 5.277676 0.000000 4 O 2.844449 4.941163 4.201225 0.000000 5 H 3.741587 5.165590 4.307111 0.981309 0.000000 6 N 7.591062 7.084739 4.046926 4.790243 4.065927 7 N 5.582125 6.119052 4.042506 2.738454 1.906829 8 N 5.633696 6.233322 2.971559 2.934998 2.478939 9 N 2.563294 5.674688 5.374582 4.200430 5.166619 10 N 9.356166 11.816167 12.316232 11.745316 12.724531 11 C 6.831180 6.639156 4.507405 3.997968 3.126254 12 C 6.899176 6.813434 2.996535 4.225679 3.718787 13 C 4.677335 6.147731 2.759943 2.414291 2.473309 14 C 3.359558 4.914062 2.964558 1.380167 1.915522 15 C 3.709538 3.696591 2.424019 2.484158 2.966562 16 C 3.605272 2.336933 3.596440 2.816347 3.211623 17 C 4.712522 1.342690 3.982212 4.138890 4.430668 18 C 5.632604 2.404963 3.561912 5.053051 5.374814 19 C 5.817914 3.570116 2.343115 4.847425 5.134553 20 C 5.124855 4.060546 1.354810 3.793060 4.076949 21 C 2.870447 4.867532 3.270150 2.402117 3.218930 22 C 1.744284 5.041844 4.697398 2.907093 3.875387 23 C 1.715803 6.063090 7.088762 4.511958 5.438603 24 C 2.544649 6.214500 6.694403 4.943119 5.918671 25 C 3.990984 7.241626 7.747593 6.396772 7.375025 26 C 4.709918 8.107056 9.081860 7.369673 8.334121 27 C 6.083627 9.195767 10.124795 8.699618 9.670740 28 C 6.771235 9.509536 10.016702 9.166795 10.146218 29 C 6.299688 8.790038 8.829656 8.412437 9.382625 30 C 4.983840 7.644880 7.617822 7.029077 7.998676 31 C 8.201456 10.770055 11.273600 10.593134 11.572494 32 H 7.344889 6.952159 5.484250 4.581055 3.628877 33 H 7.405174 7.244611 2.704361 4.915667 4.562565 34 H 3.021813 2.588137 4.470170 2.446276 2.848760 35 H 6.253531 2.678359 4.492657 6.023045 6.396041 36 H 3.736234 5.610197 3.080668 3.329114 4.064904 37 H 2.446171 6.671700 8.122818 5.281424 6.152208 38 H 4.436254 8.101784 9.417589 7.231714 8.163584 39 H 6.781618 9.949100 11.138492 9.495735 10.454184 40 H 7.123348 9.274718 8.971258 9.024803 9.977317 41 H 4.914167 7.233248 6.693592 6.572339 7.514829 42 H 5.277921 6.488177 2.223448 3.351338 3.508535 43 H 4.675484 6.978540 3.801550 2.605870 2.691617 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206067 6.633505 6.149434 0.000000 10 N 15.709120 14.235896 13.659393 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439639 12 C 1.319465 2.198256 1.341084 7.206118 14.606432 13 C 3.609266 2.432314 1.453140 4.883699 12.305911 14 C 4.483617 2.897377 2.443700 3.775355 11.366886 15 C 4.979081 3.820515 3.322888 3.616146 10.990156 16 C 5.603387 4.325799 4.244951 4.047974 11.164865 17 C 6.213386 5.297479 5.185946 4.847247 11.416559 18 C 6.500166 5.970766 5.560332 5.113786 11.274212 19 C 5.738707 5.446333 4.776194 5.062187 11.470822 20 C 4.827302 4.349575 3.566903 4.539916 11.489795 21 C 5.803850 4.365343 3.776259 2.407745 9.942119 22 C 7.095662 5.406102 5.046495 1.298624 8.870133 23 C 9.185046 7.243857 7.167199 2.301982 7.770077 24 C 9.314516 7.569936 7.250275 1.377211 6.861947 25 C 10.647163 8.982331 8.575866 2.457462 5.387563 26 C 11.821600 10.041544 9.746352 3.742174 4.826969 27 C 13.057439 11.341238 10.977087 4.877123 3.506036 28 C 13.241716 11.693387 11.178226 5.071625 2.591407 29 C 12.212082 10.805462 10.180840 4.217512 3.507909 30 C 10.884259 9.434225 8.843462 2.833376 4.829400 31 C 14.601936 13.098169 12.545886 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599366 16.209137 33 H 2.146849 3.227253 2.130205 7.348893 14.522722 34 H 5.891902 4.292585 4.494129 4.143784 11.261430 35 H 7.545149 7.054355 6.641088 5.534030 11.012408 36 H 6.065606 4.910976 4.057119 2.556403 9.688549 37 H 10.036430 8.012960 8.054080 3.344586 7.738188 38 H 11.858614 9.955063 9.802347 4.101970 5.627791 39 H 13.965190 12.178641 11.883588 5.842835 3.485909 40 H 12.534152 11.280835 10.550570 4.846627 3.489212 41 H 10.109397 8.807075 8.109406 2.452045 5.647629 42 H 3.933078 3.308094 2.067046 4.951128 12.110989 43 H 4.152176 2.771935 2.082399 5.052835 12.335033 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610764 1.516144 0.000000 15 C 4.745279 4.148131 2.689212 1.559069 0.000000 16 C 5.149745 5.060921 3.900203 2.590422 1.483215 17 C 5.901268 5.761761 4.990850 3.821353 2.454760 18 C 6.482992 5.909504 5.304305 4.364450 2.818431 19 C 5.934570 4.986808 4.492691 3.866263 2.424449 20 C 4.979195 3.930329 3.169307 2.667261 1.473139 21 C 5.513116 4.808518 2.595698 1.470995 1.576551 22 C 6.628352 6.181029 3.869447 2.619281 2.688816 23 C 8.499574 8.397457 6.063954 4.791383 4.901577 24 C 8.811912 8.385899 6.018197 4.834594 4.749611 25 C 10.215440 9.658270 7.290316 6.184933 5.985380 26 C 11.294868 10.883304 8.485628 7.339868 7.199686 27 C 12.588263 12.073450 9.681040 8.584642 8.373847 28 C 12.909647 12.179278 9.843972 8.843318 8.524166 29 C 11.984771 11.104871 8.840717 7.917748 7.532764 30 C 10.620405 9.802181 7.516737 6.550374 6.205329 31 C 14.307136 13.514984 11.199286 10.235778 9.880962 32 H 1.080485 3.134299 4.463471 4.898276 5.531680 33 H 3.148315 1.079842 2.883102 4.049051 4.420951 34 H 5.199404 5.468748 4.173128 2.767750 2.221615 35 H 7.550254 6.961041 6.335666 5.358982 3.802494 36 H 5.990911 4.920178 2.755598 2.180561 2.208130 37 H 9.262750 9.314578 7.004140 5.731686 5.879484 38 H 11.217456 11.002308 8.604411 7.405420 7.370682 39 H 13.435946 13.014321 10.604733 9.483077 9.309736 40 H 12.417725 11.380665 9.210489 8.390044 7.932102 41 H 9.948840 8.986716 6.786658 5.913579 5.501567 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888870 3.185806 1.093172 2.118527 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450716 0.000000 19 C 2.755341 2.366038 1.343558 0.000000 20 C 2.439522 2.729367 2.352193 1.328370 0.000000 21 C 2.641401 3.734862 4.061695 3.635575 2.647830 22 C 3.126722 4.172564 4.688121 4.609439 3.885939 23 C 4.788985 5.656707 6.388794 6.668641 6.161766 24 C 4.881502 5.633277 6.062125 6.221289 5.788947 25 C 6.133660 6.713296 6.954226 7.133646 6.847719 26 C 7.192537 7.748851 8.099848 8.398736 8.144040 27 C 8.398801 8.854469 9.072056 9.367137 9.201468 28 C 8.691173 9.058971 9.053596 9.246746 9.154681 29 C 7.844326 8.197005 8.049665 8.119218 8.028298 30 C 6.538646 6.990750 6.940375 6.985992 6.796475 31 C 10.052848 10.349863 10.260960 10.456598 10.431966 32 H 5.707304 6.396456 7.105520 6.703265 5.843675 33 H 5.499215 6.099064 5.993716 4.899091 3.900026 34 H 1.081341 2.107253 3.397015 3.836313 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323864 36 H 3.480509 4.387563 4.376970 3.700226 2.720744 37 H 5.620602 6.437060 7.257027 7.639032 7.172952 38 H 7.232969 7.853179 8.386927 8.761660 8.454692 39 H 9.252362 9.702901 9.991419 10.350698 10.192297 40 H 8.343451 8.616079 8.291174 8.269891 8.245905 41 H 5.998917 6.436960 6.242979 6.144007 5.941665 42 H 4.295638 5.226570 5.241828 4.225630 2.928672 43 H 4.685115 5.877657 6.282936 5.519406 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101419 4.727603 3.027535 2.508233 1.398955 27 C 7.280593 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472913 5.509850 4.953686 3.761356 2.419432 30 C 5.114794 4.125740 3.772325 2.483432 1.398198 31 C 8.819982 7.723163 6.625726 5.704825 4.230439 32 H 6.346469 7.349430 9.047315 9.483748 10.918720 33 H 5.014449 6.460407 8.787075 8.611523 9.788007 34 H 2.965863 3.099629 4.347837 4.738516 6.080143 35 H 4.882071 5.318205 6.780127 6.366890 7.077247 36 H 1.084846 2.122313 4.471731 3.899888 4.927736 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306634 4.853570 2.728392 2.737251 2.159563 39 H 8.227490 6.870789 5.070038 4.651817 3.402507 40 H 6.926181 6.141512 5.894714 4.628747 3.402129 41 H 4.449032 3.719560 4.034855 2.670156 2.141784 42 H 2.762321 4.151345 6.480842 6.206919 7.346629 43 H 3.051539 4.062906 6.029335 6.066404 7.330784 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931970 13.254927 13.654647 12.787394 11.411865 33 H 11.073923 12.193836 12.177009 11.026318 9.779095 34 H 6.997240 8.275418 8.737844 8.029961 6.705493 35 H 8.162096 9.020687 8.931307 7.955855 6.972233 36 H 6.257558 7.314511 7.289790 6.190081 4.902494 37 H 2.915356 4.251228 5.292357 5.314227 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624323 9.729927 9.737907 8.631964 7.368858 43 H 8.451771 9.652887 9.877436 8.943498 7.634811 31 32 33 34 35 31 C 0.000000 32 H 15.066868 0.000000 33 H 13.464018 4.163096 0.000000 34 H 10.130277 5.620929 6.059250 0.000000 35 H 10.053626 8.144793 6.989076 4.186854 0.000000 36 H 8.603513 6.919809 4.897439 3.974547 5.127155 37 H 6.632547 9.730291 9.760048 5.053163 7.592914 38 H 4.580538 11.775567 11.293625 6.878011 8.504189 39 H 2.671744 14.059968 13.175702 9.049515 9.917623 40 H 2.673083 13.269109 11.201489 8.647853 8.139818 41 H 4.596757 10.792087 8.889388 6.311597 6.322211 42 H 11.039096 5.196736 2.577365 4.781784 6.217929 43 H 11.230170 4.791355 3.556584 4.774095 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543325 0.000000 38 H 6.621725 2.248048 0.000000 39 H 8.318566 4.700132 2.453234 0.000000 40 H 6.499421 6.335961 4.949131 4.294179 0.000000 41 H 4.083117 4.785245 4.287364 4.948671 2.478736 42 H 2.504248 7.485127 8.874409 10.706410 8.879171 43 H 3.185299 6.905725 8.515514 10.536032 9.359194 41 42 43 41 H 0.000000 42 H 6.531286 0.000000 43 H 6.982042 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185732 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3570065607 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000044 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2650 2473. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3121 2938. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 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 -0.000000711 0.000000120 -0.000000275 2 9 0.000000432 0.000001446 -0.000000220 3 9 0.000001024 -0.000000257 0.000000291 4 8 -0.000000470 -0.000000066 -0.000000092 5 1 -0.000000454 -0.000000161 -0.000000182 6 7 0.000000403 -0.000000589 0.000000339 7 7 -0.000000275 -0.000000333 0.000000022 8 7 0.000000136 -0.000000624 0.000000333 9 7 -0.000000140 -0.000000102 -0.000000058 10 7 -0.000000128 0.000000068 0.000000062 11 6 0.000000033 -0.000000261 -0.000000089 12 6 0.000000571 -0.000000612 0.000000178 13 6 0.000000082 -0.000000616 0.000000203 14 6 -0.000000122 -0.000000418 0.000000185 15 6 0.000000347 0.000000182 0.000000186 16 6 0.000000229 0.000000542 -0.000000122 17 6 0.000000389 0.000000947 -0.000000121 18 6 0.000000999 0.000000982 0.000000052 19 6 0.000001010 0.000000342 0.000000228 20 6 0.000000771 0.000000184 0.000000206 21 6 0.000000105 -0.000000161 -0.000000018 22 6 -0.000000369 -0.000000063 -0.000000019 23 6 -0.000000881 0.000000161 -0.000000251 24 6 -0.000000479 0.000000057 -0.000000174 25 6 -0.000000412 0.000000006 -0.000000145 26 6 -0.000000744 0.000000171 -0.000000225 27 6 -0.000000672 0.000000089 -0.000000305 28 6 -0.000000229 0.000000063 -0.000000108 29 6 0.000000116 -0.000000128 -0.000000015 30 6 0.000000035 -0.000000024 0.000000035 31 6 -0.000000167 0.000000013 -0.000000057 32 1 -0.000000224 -0.000000158 -0.000000014 33 1 0.000000809 -0.000000830 0.000000426 34 1 -0.000000201 0.000000678 -0.000000211 35 1 0.000001146 0.000001134 0.000000047 36 1 0.000000305 -0.000000489 0.000000224 37 1 -0.000001149 0.000000318 -0.000000408 38 1 -0.000001075 0.000000294 -0.000000388 39 1 -0.000000946 0.000000271 -0.000000319 40 1 0.000000426 -0.000000189 0.000000186 41 1 0.000000277 -0.000000213 0.000000142 42 1 0.000000432 -0.000000814 0.000000321 43 1 -0.000000230 -0.000000957 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001446 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000036 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 38 DE= 1.27D-11 DEPred=-3.52D-11 R=-3.62D-01 Trust test=-3.62D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00058 0.00293 0.00324 0.00845 0.01112 Eigenvalues --- 0.01292 0.01492 0.01599 0.01683 0.01808 Eigenvalues --- 0.01893 0.01914 0.01979 0.02066 0.02100 Eigenvalues --- 0.02119 0.02170 0.02193 0.02206 0.02214 Eigenvalues --- 0.02231 0.02234 0.02241 0.02341 0.02389 Eigenvalues --- 0.02471 0.02500 0.02539 0.02573 0.02609 Eigenvalues --- 0.02859 0.03810 0.04242 0.05245 0.05682 Eigenvalues --- 0.05772 0.05889 0.06558 0.06614 0.07449 Eigenvalues --- 0.08280 0.08370 0.09258 0.10355 0.12424 Eigenvalues --- 0.13092 0.14079 0.15800 0.15952 0.15986 Eigenvalues --- 0.15996 0.16000 0.16007 0.16016 0.16067 Eigenvalues --- 0.16635 0.17707 0.18066 0.19594 0.21032 Eigenvalues --- 0.22033 0.22453 0.22753 0.22953 0.23754 Eigenvalues --- 0.23927 0.24090 0.24388 0.24499 0.24995 Eigenvalues --- 0.25073 0.25448 0.25886 0.26608 0.27835 Eigenvalues --- 0.29038 0.30046 0.30784 0.31883 0.32722 Eigenvalues --- 0.33336 0.34116 0.34363 0.34957 0.35018 Eigenvalues --- 0.35194 0.35329 0.35364 0.35416 0.35472 Eigenvalues --- 0.35481 0.35615 0.35677 0.35749 0.35862 Eigenvalues --- 0.36028 0.36239 0.36575 0.41113 0.42411 Eigenvalues --- 0.42733 0.43344 0.44709 0.46085 0.46416 Eigenvalues --- 0.46868 0.47618 0.48442 0.49127 0.49615 Eigenvalues --- 0.50246 0.51247 0.51654 0.52772 0.53499 Eigenvalues --- 0.54648 0.56350 0.57319 0.58729 0.61042 Eigenvalues --- 0.64936 0.67480 1.34422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.03208072D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78631 0.21369 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 -0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.581793D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681386 5.296131 7.291147 2 9 0 -1.137531 7.905002 3.756138 3 9 0 3.818358 9.714339 3.895159 4 8 0 3.133402 5.687219 4.876698 5 1 0 3.391148 5.429058 3.965716 6 7 0 5.358898 7.366265 0.981250 7 7 0 4.540792 5.973099 2.545039 8 7 0 5.011679 7.104865 3.122679 9 7 0 2.004547 7.550155 8.468185 10 7 0 -0.402244 9.353918 15.460034 11 6 0 4.769136 6.181548 1.262310 12 6 0 5.489065 7.920796 2.171435 13 6 0 4.924411 7.275538 4.563120 14 6 0 3.515677 7.001727 5.052190 15 6 0 2.372612 8.051830 4.905976 16 6 0 1.032755 7.532431 4.538640 17 6 0 0.076642 8.366346 4.096374 18 6 0 0.271828 9.798985 4.214810 19 6 0 1.548643 10.216404 4.189286 20 6 0 2.585980 9.405628 4.365749 21 6 0 3.013395 7.630611 6.283467 22 6 0 2.262697 6.939591 7.351496 23 6 0 1.047655 5.495998 8.873051 24 6 0 1.313251 6.747718 9.348478 25 6 0 0.937738 7.291095 10.666804 26 6 0 0.270445 6.511205 11.617366 27 6 0 -0.076416 7.036781 12.849095 28 6 0 0.242485 8.363439 13.153810 29 6 0 0.909769 9.151774 12.213006 30 6 0 1.251858 8.616330 10.983091 31 6 0 -0.114389 8.912076 14.430056 32 1 0 4.500564 5.453299 0.510666 33 1 0 5.907944 8.892240 2.387987 34 1 0 0.829466 6.475471 4.642602 35 1 0 -0.577664 10.416221 4.500405 36 1 0 3.614107 8.436806 6.691002 37 1 0 0.524797 4.685882 9.358429 38 1 0 0.017853 5.479864 11.399584 39 1 0 -0.593119 6.425012 13.579438 40 1 0 1.156677 10.180291 12.449805 41 1 0 1.768614 9.220211 10.248008 42 1 0 5.254251 8.281121 4.805016 43 1 0 5.585840 6.551677 5.046402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220037 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844445 4.941162 4.201223 0.000000 5 H 3.741584 5.165574 4.307101 0.981309 0.000000 6 N 7.591071 7.084760 4.046923 4.790254 4.065937 7 N 5.582118 6.119016 4.042476 2.738450 1.906826 8 N 5.633694 6.233319 2.971548 2.935000 2.478943 9 N 2.563294 5.674677 5.374585 4.200431 5.166618 10 N 9.356167 11.816141 12.316237 11.745317 12.724531 11 C 6.831181 6.639139 4.507381 3.997972 3.126259 12 C 6.899184 6.813464 2.996545 4.225690 3.718798 13 C 4.677328 6.147730 2.759941 2.414291 2.473312 14 C 3.359555 4.914061 2.964558 1.380167 1.915521 15 C 3.709544 3.696591 2.424019 2.484158 2.966554 16 C 3.605282 2.336933 3.596439 2.816347 3.211610 17 C 4.712536 1.342690 3.982211 4.138889 4.430653 18 C 5.632619 2.404963 3.561912 5.053051 5.374800 19 C 5.817925 3.570116 2.343115 4.847423 5.134540 20 C 5.124862 4.060547 1.354810 3.793060 4.076939 21 C 2.870447 4.867532 3.270153 2.402118 3.218929 22 C 1.744284 5.041842 4.697400 2.907093 3.875386 23 C 1.715803 6.063096 7.088766 4.511956 5.438601 24 C 2.544649 6.214492 6.694407 4.943119 5.918669 25 C 3.990984 7.241611 7.747597 6.396772 7.375024 26 C 4.709917 8.107032 9.081862 7.369673 8.334121 27 C 6.083627 9.195741 10.124798 8.699619 9.670739 28 C 6.771235 9.509514 10.016707 9.166796 10.146218 29 C 6.299688 8.790023 8.829663 8.412437 9.382625 30 C 4.983840 7.644869 7.617829 7.029077 7.998676 31 C 8.201456 10.770031 11.273605 10.593135 11.572494 32 H 7.344889 6.952125 5.484219 4.581057 3.628879 33 H 7.405186 7.244667 2.704401 4.915682 4.562579 34 H 3.021821 2.588137 4.470169 2.446276 2.848750 35 H 6.253549 2.678359 4.492657 6.023044 6.396027 36 H 3.736232 5.610197 3.080673 3.329115 4.064904 37 H 2.446171 6.671712 8.122822 5.281421 6.152205 38 H 4.436254 8.101758 9.417590 7.231714 8.163583 39 H 6.781618 9.949070 11.138494 9.495735 10.454184 40 H 7.123348 9.274706 8.971266 9.024804 9.977316 41 H 4.914167 7.233245 6.693601 6.572340 7.514829 42 H 5.277915 6.488180 2.223453 3.351337 3.508538 43 H 4.675472 6.978537 3.801550 2.605866 2.691622 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206076 6.633498 6.149436 0.000000 10 N 15.709128 14.235892 13.659397 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838409 15.439639 12 C 1.319465 2.198255 1.341084 7.206129 14.606444 13 C 3.609266 2.432316 1.453140 4.883702 12.305919 14 C 4.483626 2.897368 2.443701 3.775355 11.366887 15 C 4.979094 3.820491 3.322886 3.616142 10.990150 16 C 5.603405 4.325770 4.244950 4.047965 11.164851 17 C 6.213403 5.297443 5.185943 4.847237 11.416540 18 C 6.500179 5.970729 5.560326 5.113780 11.274197 19 C 5.738714 5.446297 4.776186 5.062184 11.470815 20 C 4.827308 4.349543 3.566896 4.539915 11.489792 21 C 5.803858 4.365333 3.776259 2.407746 9.942120 22 C 7.095671 5.406094 5.046495 1.298624 8.870134 23 C 9.185055 7.243850 7.167198 2.301982 7.770077 24 C 9.314524 7.569930 7.250276 1.377212 6.861947 25 C 10.647172 8.982326 8.575868 2.457462 5.387564 26 C 11.821609 10.041540 9.746355 3.742174 4.826969 27 C 13.057448 11.341235 10.977091 4.877124 3.506036 28 C 13.241724 11.693382 11.178230 5.071625 2.591408 29 C 12.212090 10.805456 10.180843 4.217512 3.507910 30 C 10.884266 9.434218 8.843464 2.833376 4.829401 31 C 14.601944 13.098165 12.545891 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599361 16.209132 33 H 2.146849 3.227252 2.130206 7.348912 14.522742 34 H 5.891924 4.292563 4.494131 4.143772 11.261412 35 H 7.545161 7.054317 6.641082 5.534024 11.012389 36 H 6.065610 4.910968 4.057118 2.556406 9.688554 37 H 10.036439 8.012954 8.054078 3.344586 7.738188 38 H 11.858623 9.955060 9.802351 4.101970 5.627791 39 H 13.965199 12.178638 11.883593 5.842835 3.485909 40 H 12.534159 11.280828 10.550572 4.846628 3.489213 41 H 10.109404 8.807067 8.109407 2.452045 5.647630 42 H 3.933077 3.308093 2.067046 4.951131 12.110997 43 H 4.152170 2.771948 2.082400 5.052842 12.335048 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075173 3.610775 1.516144 0.000000 15 C 4.745269 4.148152 2.689211 1.559069 0.000000 16 C 5.149734 5.060947 3.900203 2.590422 1.483215 17 C 5.901250 5.761790 4.990849 3.821352 2.454761 18 C 6.482969 5.909530 5.304304 4.364450 2.818431 19 C 5.934545 4.986829 4.492689 3.866262 2.424448 20 C 4.979175 3.930348 3.169305 2.667261 1.473139 21 C 5.513113 4.808529 2.595699 1.470995 1.576550 22 C 6.628352 6.181039 3.869447 2.619280 2.688815 23 C 8.499575 8.397466 6.063951 4.791381 4.901579 24 C 8.811912 8.385910 6.018199 4.834593 4.749609 25 C 10.215440 9.658281 7.290320 6.184933 5.985376 26 C 11.294869 10.883315 8.485634 7.339869 7.199680 27 C 12.588263 12.073462 9.681046 8.584643 8.373840 28 C 12.909647 12.179290 9.843978 8.843319 8.524160 29 C 11.984769 11.104882 8.840722 7.917749 7.532760 30 C 10.620404 9.802192 7.516740 6.550374 6.205326 31 C 14.307135 13.514996 11.199294 10.235780 9.880956 32 H 1.080485 3.134299 4.463472 4.898272 5.531663 33 H 3.148315 1.079842 2.883101 4.049069 4.420988 34 H 5.199400 5.468775 4.173128 2.767750 2.221615 35 H 7.550231 6.961066 6.335665 5.358981 3.802494 36 H 5.990908 4.920185 2.755598 2.180561 2.208130 37 H 9.262752 9.314586 7.004135 5.731683 5.879487 38 H 11.217458 11.002320 8.604417 7.405420 7.370674 39 H 13.435947 13.014333 10.604740 9.483078 9.309728 40 H 12.417723 11.380676 9.210494 8.390045 7.932099 41 H 9.948837 8.986727 6.786660 5.913580 5.501566 42 H 4.146601 2.668467 1.085590 2.172690 2.892509 43 H 3.888876 3.185795 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061696 3.635576 2.647831 22 C 3.126720 4.172563 4.688123 4.609441 3.885941 23 C 4.788988 5.656713 6.388804 6.668649 6.161771 24 C 4.881496 5.633272 6.062124 6.221290 5.788948 25 C 6.133651 6.713285 6.954220 7.133644 6.847719 26 C 7.192523 7.748834 8.099835 8.398729 8.144037 27 C 8.398786 8.854450 9.072041 9.367129 9.201465 28 C 8.691160 9.058954 9.053584 9.246741 9.154679 29 C 7.844316 8.196994 8.049658 8.119216 8.028298 30 C 6.538639 6.990743 6.940372 6.985993 6.796476 31 C 10.052834 10.349845 10.260947 10.456592 10.431964 32 H 5.707281 6.396423 7.105482 6.703227 5.843646 33 H 5.499260 6.099117 5.993770 4.899143 3.900071 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387564 4.376973 3.700229 2.720747 37 H 5.620608 6.437071 7.257041 7.639043 7.172959 38 H 7.232953 7.853159 8.386912 8.761650 8.454687 39 H 9.252344 9.702879 9.991400 10.350688 10.192292 40 H 8.343444 8.616070 8.291169 8.269891 8.245906 41 H 5.998915 6.436960 6.242982 6.144013 5.941669 42 H 4.295640 5.226573 5.241831 4.225633 2.928675 43 H 4.685113 5.877655 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540080 1.474534 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472914 5.509850 4.953686 3.761356 2.419432 30 C 5.114794 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625726 5.704826 4.230439 32 H 6.346463 7.349426 9.047314 9.483744 10.918716 33 H 5.014468 6.460425 8.787089 8.611540 9.788025 34 H 2.965861 3.099624 4.347835 4.738506 6.080129 35 H 4.882073 5.318207 6.780139 6.366890 7.077240 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306634 4.853570 2.728391 2.737251 2.159563 39 H 8.227491 6.870789 5.070038 4.651817 3.402507 40 H 6.926182 6.141512 5.894714 4.628747 3.402129 41 H 4.449033 3.719560 4.034855 2.670156 2.141784 42 H 2.762321 4.151344 6.480839 6.206920 7.346632 43 H 3.051541 4.062907 6.029330 6.066408 7.330792 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931967 13.254923 13.654642 12.787388 11.411859 33 H 11.073941 12.193854 12.177028 11.026337 9.779114 34 H 6.997222 8.275398 8.737828 8.029948 6.705482 35 H 8.162081 9.020670 8.931292 7.955847 6.972229 36 H 6.257561 7.314516 7.289795 6.190085 4.902497 37 H 2.915355 4.251228 5.292357 5.314227 4.314692 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624328 9.729933 9.737913 8.631968 7.368862 43 H 8.451782 9.652900 9.877448 8.943509 7.634819 31 32 33 34 35 31 C 0.000000 32 H 15.066863 0.000000 33 H 13.464038 4.163096 0.000000 34 H 10.130260 5.620916 6.059291 0.000000 35 H 10.053608 8.144754 6.989130 4.186854 0.000000 36 H 8.603518 6.919803 4.897454 3.974545 5.127158 37 H 6.632547 9.730291 9.760061 5.053165 7.592931 38 H 4.580538 11.775565 11.293643 6.877990 8.504171 39 H 2.671745 14.059965 13.175721 9.049493 9.917601 40 H 2.673083 13.269102 11.201509 8.647842 8.139813 41 H 4.596757 10.792080 8.889406 6.311590 6.322214 42 H 11.039103 5.196735 2.577365 4.781785 6.217931 43 H 11.230185 4.791363 3.556566 4.774092 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621729 2.248046 0.000000 39 H 8.318570 4.700131 2.453234 0.000000 40 H 6.499424 6.335962 4.949131 4.294179 0.000000 41 H 4.083118 4.785246 4.287364 4.948671 2.478736 42 H 2.504247 7.485122 8.874414 10.706417 8.879176 43 H 3.185302 6.905717 8.515525 10.536046 9.359204 41 42 43 41 H 0.000000 42 H 6.531287 0.000000 43 H 6.982047 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636831 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571793878 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000032 -0.000021 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1769 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2683 1791. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000861 0.000000105 -0.000000240 2 9 0.000000224 0.000001379 -0.000000286 3 9 0.000000751 -0.000000313 0.000000433 4 8 -0.000000488 -0.000000113 -0.000000093 5 1 -0.000000484 -0.000000127 -0.000000104 6 7 0.000000311 -0.000000444 0.000000144 7 7 0.000000040 -0.000000350 0.000000082 8 7 0.000000186 -0.000000513 0.000000144 9 7 -0.000000157 -0.000000030 0.000000115 10 7 -0.000000095 0.000000021 -0.000000005 11 6 -0.000000048 -0.000000425 0.000000121 12 6 0.000000331 -0.000000645 0.000000508 13 6 0.000000074 -0.000000752 0.000000092 14 6 -0.000000010 -0.000000100 -0.000000174 15 6 0.000000249 0.000000176 -0.000000045 16 6 0.000000221 0.000000665 0.000000004 17 6 0.000000613 0.000000787 -0.000000024 18 6 0.000000937 0.000001005 0.000000008 19 6 0.000001410 0.000000361 0.000000258 20 6 0.000000882 0.000000111 0.000000132 21 6 0.000000043 -0.000000204 0.000000019 22 6 -0.000000203 -0.000000172 -0.000000086 23 6 -0.000000885 0.000000221 -0.000000369 24 6 -0.000000462 -0.000000021 -0.000000091 25 6 -0.000000401 0.000000060 -0.000000140 26 6 -0.000000759 0.000000194 -0.000000253 27 6 -0.000000629 0.000000323 -0.000000159 28 6 -0.000000263 0.000000034 -0.000000009 29 6 0.000000018 -0.000000150 0.000000170 30 6 -0.000000004 -0.000000112 0.000000057 31 6 -0.000000108 -0.000000057 -0.000000313 32 1 -0.000000143 -0.000000168 -0.000000007 33 1 0.000000787 -0.000000775 0.000000425 34 1 -0.000000187 0.000000676 -0.000000223 35 1 0.000001048 0.000001205 0.000000087 36 1 0.000000327 -0.000000460 0.000000214 37 1 -0.000001180 0.000000322 -0.000000427 38 1 -0.000001056 0.000000261 -0.000000372 39 1 -0.000000885 0.000000269 -0.000000360 40 1 0.000000403 -0.000000222 0.000000146 41 1 0.000000261 -0.000000171 0.000000101 42 1 0.000000360 -0.000000885 0.000000308 43 1 -0.000000170 -0.000000964 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001410 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000072 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 39 DE= -2.46D-11 DEPred=-7.58D-12 R= 3.24D+00 Trust test= 3.24D+00 RLast= 9.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00073 0.00262 0.00445 0.00799 0.01110 Eigenvalues --- 0.01308 0.01492 0.01570 0.01685 0.01807 Eigenvalues --- 0.01885 0.01913 0.02008 0.02079 0.02100 Eigenvalues --- 0.02118 0.02167 0.02171 0.02194 0.02207 Eigenvalues --- 0.02222 0.02233 0.02241 0.02331 0.02389 Eigenvalues --- 0.02463 0.02481 0.02540 0.02570 0.02617 Eigenvalues --- 0.02884 0.03789 0.04097 0.05211 0.05681 Eigenvalues --- 0.05748 0.05876 0.06561 0.06605 0.07446 Eigenvalues --- 0.08217 0.08302 0.09266 0.10396 0.12430 Eigenvalues --- 0.13120 0.14197 0.15798 0.15907 0.15981 Eigenvalues --- 0.15996 0.16000 0.16006 0.16015 0.16065 Eigenvalues --- 0.16611 0.17687 0.18162 0.19581 0.21002 Eigenvalues --- 0.22018 0.22513 0.22753 0.22925 0.23768 Eigenvalues --- 0.23876 0.24088 0.24336 0.24476 0.24999 Eigenvalues --- 0.25103 0.25553 0.25874 0.26551 0.27835 Eigenvalues --- 0.29013 0.30063 0.30686 0.31907 0.32720 Eigenvalues --- 0.33330 0.34117 0.34363 0.34985 0.35019 Eigenvalues --- 0.35247 0.35325 0.35364 0.35415 0.35470 Eigenvalues --- 0.35486 0.35616 0.35673 0.35745 0.35862 Eigenvalues --- 0.36031 0.36239 0.36588 0.41174 0.42394 Eigenvalues --- 0.42703 0.42996 0.44514 0.46089 0.46475 Eigenvalues --- 0.46866 0.47584 0.48435 0.48829 0.49541 Eigenvalues --- 0.50120 0.51207 0.51655 0.52752 0.53475 Eigenvalues --- 0.54593 0.56324 0.57151 0.58751 0.60898 Eigenvalues --- 0.64946 0.67216 1.34004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-7.42627176D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36734 0.63266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 -0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 0.00000 -0.00000 0.00000 -0.00000 2.60255 R15 2.18665 0.00000 -0.00000 0.00000 0.00000 2.18665 R16 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R17 2.04061 0.00000 -0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 -0.00000 0.00000 -0.00000 2.86510 R19 2.05147 -0.00000 -0.00000 -0.00000 -0.00000 2.05147 R20 2.06580 0.00000 0.00000 -0.00000 -0.00000 2.06580 R21 2.94621 -0.00000 0.00000 0.00000 0.00000 2.94621 R22 2.77978 0.00000 -0.00000 0.00000 0.00000 2.77978 R23 2.80287 -0.00000 -0.00000 0.00000 -0.00000 2.80287 R24 2.78383 -0.00000 -0.00000 0.00000 -0.00000 2.78383 R25 2.97925 0.00000 0.00000 -0.00000 -0.00000 2.97925 R26 2.53897 -0.00000 -0.00000 0.00000 -0.00000 2.53897 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74146 0.00000 -0.00000 0.00000 0.00000 2.74146 R29 2.53896 0.00000 0.00000 -0.00000 0.00000 2.53896 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51026 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.093645D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681365 5.296139 7.291138 2 9 0 -1.137530 7.905006 3.756123 3 9 0 3.818358 9.714343 3.895162 4 8 0 3.133400 5.687222 4.876697 5 1 0 3.391158 5.429055 3.965720 6 7 0 5.358891 7.366260 0.981254 7 7 0 4.540821 5.973083 2.545052 8 7 0 5.011684 7.104862 3.122684 9 7 0 2.004543 7.550156 8.468184 10 7 0 -0.402221 9.353909 15.460045 11 6 0 4.769157 6.181531 1.262321 12 6 0 5.489048 7.920800 2.171436 13 6 0 4.924410 7.275541 4.563125 14 6 0 3.515674 7.001729 5.052190 15 6 0 2.372609 8.051833 4.905972 16 6 0 1.032753 7.532434 4.538632 17 6 0 0.076643 8.366350 4.096364 18 6 0 0.271827 9.798989 4.214802 19 6 0 1.548642 10.216408 4.189282 20 6 0 2.585980 9.405631 4.365747 21 6 0 3.013388 7.630614 6.283465 22 6 0 2.262688 6.939594 7.351493 23 6 0 1.047636 5.496005 8.873043 24 6 0 1.313243 6.747721 9.348475 25 6 0 0.937735 7.291095 10.666804 26 6 0 0.270449 6.511202 11.617368 27 6 0 -0.076406 7.036777 12.849100 28 6 0 0.242495 8.363434 13.153815 29 6 0 0.909773 9.151772 12.213009 30 6 0 1.251856 8.616330 10.983091 31 6 0 -0.114372 8.912069 14.430064 32 1 0 4.500600 5.453272 0.510681 33 1 0 5.907906 8.892255 2.387982 34 1 0 0.829464 6.475474 4.642592 35 1 0 -0.577665 10.416225 4.500395 36 1 0 3.614100 8.436809 6.691002 37 1 0 0.524772 4.685891 9.358418 38 1 0 0.017858 5.479861 11.399586 39 1 0 -0.593103 6.425006 13.579445 40 1 0 1.156680 10.180289 12.449808 41 1 0 1.768607 9.220213 10.248006 42 1 0 5.254247 8.281125 4.805018 43 1 0 5.585838 6.551683 5.046412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220027 0.000000 3 F 5.968243 5.277675 0.000000 4 O 2.844447 4.941162 4.201224 0.000000 5 H 3.741586 5.165585 4.307107 0.981309 0.000000 6 N 7.591063 7.084746 4.046924 4.790246 4.065929 7 N 5.582122 6.119043 4.042497 2.738452 1.906828 8 N 5.633695 6.233322 2.971555 2.934998 2.478940 9 N 2.563294 5.674686 5.374585 4.200431 5.166619 10 N 9.356167 11.816166 12.316238 11.745316 12.724531 11 C 6.831180 6.639153 4.507397 3.997969 3.126254 12 C 6.899178 6.813444 2.996537 4.225682 3.718789 13 C 4.677332 6.147730 2.759942 2.414291 2.473310 14 C 3.359557 4.914062 2.964558 1.380167 1.915522 15 C 3.709540 3.696591 2.424019 2.484158 2.966560 16 C 3.605275 2.336933 3.596439 2.816347 3.211620 17 C 4.712527 1.342690 3.982211 4.138890 4.430664 18 C 5.632611 2.404963 3.561912 5.053051 5.374810 19 C 5.817918 3.570116 2.343115 4.847423 5.134548 20 C 5.124858 4.060547 1.354810 3.793060 4.076946 21 C 2.870447 4.867532 3.270152 2.402118 3.218930 22 C 1.744284 5.041843 4.697400 2.907093 3.875387 23 C 1.715803 6.063093 7.088765 4.511957 5.438602 24 C 2.544649 6.214499 6.694406 4.943119 5.918670 25 C 3.990984 7.241624 7.747597 6.396772 7.375025 26 C 4.709917 8.107050 9.081863 7.369672 8.334121 27 C 6.083627 9.195762 10.124799 8.699618 9.670739 28 C 6.771235 9.509534 10.016707 9.166795 10.146218 29 C 6.299688 8.790039 8.829662 8.412437 9.382625 30 C 4.983840 7.644881 7.617828 7.029077 7.998676 31 C 8.201456 10.770053 11.273605 10.593134 11.572494 32 H 7.344888 6.952151 5.484240 4.581055 3.628876 33 H 7.405177 7.244628 2.704372 4.915671 4.562569 34 H 3.021815 2.588137 4.470169 2.446276 2.848758 35 H 6.253538 2.678360 4.492657 6.023045 6.396037 36 H 3.736233 5.610197 3.080672 3.329114 4.064904 37 H 2.446171 6.671706 8.122820 5.281423 6.152207 38 H 4.436254 8.101776 9.417591 7.231713 8.163583 39 H 6.781618 9.949093 11.138495 9.495734 10.454184 40 H 7.123348 9.274722 8.971265 9.024803 9.977317 41 H 4.914167 7.233253 6.693599 6.572339 7.514830 42 H 5.277919 6.488178 2.223450 3.351338 3.508536 43 H 4.675479 6.978539 3.801550 2.605869 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206070 6.633503 6.149435 0.000000 10 N 15.709123 14.235895 13.659394 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206122 14.606436 13 C 3.609266 2.432315 1.453140 4.883700 12.305912 14 C 4.483620 2.897375 2.443700 3.775355 11.366886 15 C 4.979086 3.820509 3.322888 3.616145 10.990156 16 C 5.603393 4.325792 4.244951 4.047971 11.164864 17 C 6.213392 5.297470 5.185946 4.847245 11.416559 18 C 6.500170 5.970757 5.560331 5.113786 11.274215 19 C 5.738709 5.446323 4.776191 5.062187 11.470826 20 C 4.827304 4.349566 3.566902 4.539917 11.489798 21 C 5.803853 4.365340 3.776259 2.407746 9.942120 22 C 7.095665 5.406100 5.046495 1.298624 8.870133 23 C 9.185048 7.243854 7.167198 2.301982 7.770077 24 C 9.314518 7.569934 7.250275 1.377212 6.861947 25 C 10.647166 8.982330 8.575866 2.457462 5.387564 26 C 11.821602 10.041542 9.746352 3.742174 4.826969 27 C 13.057442 11.341237 10.977088 4.877123 3.506036 28 C 13.241719 11.693385 11.178227 5.071625 2.591407 29 C 12.212085 10.805460 10.180841 4.217512 3.507909 30 C 10.884262 9.434223 8.843463 2.833376 4.829400 31 C 14.601939 13.098167 12.545887 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599365 16.209136 33 H 2.146849 3.227252 2.130206 7.348900 14.522729 34 H 5.891910 4.292580 4.494131 4.143779 11.261426 35 H 7.545153 7.054345 6.641087 5.534031 11.012412 36 H 6.065607 4.910974 4.057119 2.556404 9.688551 37 H 10.036432 8.012957 8.054078 3.344586 7.738188 38 H 11.858616 9.955061 9.802348 4.101970 5.627791 39 H 13.965193 12.178639 11.883589 5.842835 3.485909 40 H 12.534156 11.280833 10.550570 4.846628 3.489212 41 H 10.109400 8.807073 8.109406 2.452045 5.647629 42 H 3.933078 3.308094 2.067046 4.951129 12.110991 43 H 4.152174 2.771939 2.082400 5.052836 12.335034 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610767 1.516144 0.000000 15 C 4.745278 4.148138 2.689212 1.559069 0.000000 16 C 5.149744 5.060929 3.900203 2.590422 1.483215 17 C 5.901264 5.761770 4.990849 3.821352 2.454761 18 C 6.482986 5.909512 5.304304 4.364450 2.818431 19 C 5.934563 4.986814 4.492690 3.866262 2.424448 20 C 4.979190 3.930335 3.169306 2.667261 1.473139 21 C 5.513116 4.808522 2.595698 1.470995 1.576550 22 C 6.628352 6.181032 3.869447 2.619280 2.688815 23 C 8.499573 8.397459 6.063953 4.791382 4.901578 24 C 8.811912 8.385902 6.018197 4.834594 4.749610 25 C 10.215440 9.658274 7.290316 6.184933 5.985379 26 C 11.294868 10.883307 8.485630 7.339868 7.199684 27 C 12.588263 12.073454 9.681041 8.584642 8.373846 28 C 12.909647 12.179282 9.843973 8.843319 8.524166 29 C 11.984771 11.104875 8.840717 7.917748 7.532765 30 C 10.620405 9.802185 7.516737 6.550374 6.205330 31 C 14.307136 13.514988 11.199288 10.235779 9.880962 32 H 1.080485 3.134299 4.463471 4.898275 5.531677 33 H 3.148315 1.079842 2.883102 4.049057 4.420962 34 H 5.199405 5.468757 4.173128 2.767750 2.221615 35 H 7.550249 6.961049 6.335666 5.358982 3.802494 36 H 5.990910 4.920180 2.755597 2.180561 2.208130 37 H 9.262749 9.314580 7.004137 5.731685 5.879485 38 H 11.217456 11.002311 8.604412 7.405420 7.370679 39 H 13.435946 13.014324 10.604734 9.483077 9.309734 40 H 12.417725 11.380669 9.210490 8.390045 7.932103 41 H 9.948840 8.986720 6.786657 5.913579 5.501569 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888872 3.185803 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734862 4.061696 3.635576 2.647830 22 C 3.126721 4.172564 4.688123 4.609440 3.885940 23 C 4.788986 5.656710 6.388800 6.668645 6.161769 24 C 4.881500 5.633277 6.062127 6.221292 5.788949 25 C 6.133658 6.713295 6.954228 7.133649 6.847721 26 C 7.192533 7.748847 8.099847 8.398737 8.144041 27 C 8.398797 8.854466 9.072055 9.367138 9.201470 28 C 8.691171 9.058970 9.053598 9.246750 9.154684 29 C 7.844326 8.197006 8.049670 8.119224 8.028302 30 C 6.538646 6.990753 6.940380 6.985998 6.796479 31 C 10.052847 10.349862 10.260963 10.456602 10.431969 32 H 5.707299 6.396448 7.105511 6.703255 5.843668 33 H 5.499229 6.099080 5.993732 4.899106 3.900039 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387564 4.376973 3.700228 2.720746 37 H 5.620605 6.437065 7.257034 7.639037 7.172955 38 H 7.232964 7.853173 8.386924 8.761658 8.454691 39 H 9.252357 9.702896 9.991417 10.350698 10.192297 40 H 8.343452 8.616082 8.291181 8.269898 8.245910 41 H 5.998919 6.436965 6.242987 6.144015 5.941670 42 H 4.295638 5.226571 5.241829 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101419 4.727603 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472914 5.509850 4.953686 3.761356 2.419432 30 C 5.114794 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625726 5.704826 4.230439 32 H 6.346467 7.349429 9.047314 9.483747 10.918719 33 H 5.014455 6.460413 8.787079 8.611528 9.788013 34 H 2.965862 3.099626 4.347836 4.738512 6.080139 35 H 4.882072 5.318207 6.780134 6.366893 7.077250 36 H 1.084846 2.122313 4.471730 3.899888 4.927737 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306634 4.853570 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926182 6.141512 5.894714 4.628747 3.402129 41 H 4.449033 3.719560 4.034855 2.670156 2.141784 42 H 2.762321 4.151345 6.480841 6.206919 7.346630 43 H 3.051539 4.062906 6.029332 6.066404 7.330784 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931969 13.254926 13.654646 12.787393 11.411864 33 H 11.073929 12.193842 12.177015 11.026325 9.779102 34 H 6.997233 8.275411 8.737840 8.029958 6.705491 35 H 8.162095 9.020687 8.931309 7.955861 6.972239 36 H 6.257559 7.314513 7.289792 6.190082 4.902495 37 H 2.915355 4.251228 5.292357 5.314227 4.314692 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624325 9.729929 9.737908 8.631965 7.368859 43 H 8.451773 9.652889 9.877437 8.943498 7.634810 31 32 33 34 35 31 C 0.000000 32 H 15.066867 0.000000 33 H 13.464025 4.163096 0.000000 34 H 10.130273 5.620927 6.059263 0.000000 35 H 10.053629 8.144784 6.989092 4.186854 0.000000 36 H 8.603514 6.919808 4.897444 3.974546 5.127157 37 H 6.632547 9.730290 9.760052 5.053164 7.592923 38 H 4.580538 11.775565 11.293631 6.878002 8.504185 39 H 2.671744 14.059967 13.175708 9.049507 9.917621 40 H 2.673083 13.269108 11.201496 8.647852 8.139827 41 H 4.596757 10.792086 8.889394 6.311596 6.322220 42 H 11.039098 5.196736 2.577365 4.781784 6.217929 43 H 11.230171 4.791357 3.556579 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621726 2.248047 0.000000 39 H 8.318567 4.700131 2.453234 0.000000 40 H 6.499421 6.335961 4.949131 4.294179 0.000000 41 H 4.083117 4.785245 4.287364 4.948671 2.478736 42 H 2.504247 7.485125 8.874411 10.706412 8.879172 43 H 3.185299 6.905720 8.515517 10.536034 9.359193 41 42 43 41 H 0.000000 42 H 6.531285 0.000000 43 H 6.982040 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185732 0.0636831 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3569568068 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000023 0.000015 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1476. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1476. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2238 2146. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 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 -0.000000780 0.000000130 -0.000000242 2 9 0.000000443 0.000001430 -0.000000204 3 9 0.000001083 -0.000000225 0.000000296 4 8 -0.000000466 -0.000000134 -0.000000146 5 1 -0.000000484 -0.000000097 -0.000000068 6 7 0.000000485 -0.000000449 0.000000324 7 7 -0.000000322 -0.000000416 0.000000010 8 7 0.000000177 -0.000000561 0.000000096 9 7 -0.000000143 -0.000000136 -0.000000127 10 7 -0.000000111 0.000000021 -0.000000049 11 6 -0.000000030 -0.000000314 0.000000122 12 6 0.000000550 -0.000000639 0.000000200 13 6 0.000000083 -0.000000704 0.000000236 14 6 -0.000000082 -0.000000351 0.000000106 15 6 0.000000391 0.000000130 0.000000081 16 6 0.000000104 0.000000611 -0.000000134 17 6 0.000000403 0.000001021 -0.000000136 18 6 0.000000983 0.000000858 0.000000112 19 6 0.000001016 0.000000507 0.000000192 20 6 0.000000670 0.000000095 0.000000234 21 6 0.000000061 -0.000000252 0.000000132 22 6 -0.000000226 -0.000000006 -0.000000029 23 6 -0.000000838 0.000000164 -0.000000280 24 6 -0.000000481 0.000000053 -0.000000165 25 6 -0.000000396 0.000000048 -0.000000116 26 6 -0.000000754 0.000000170 -0.000000258 27 6 -0.000000671 0.000000183 -0.000000222 28 6 -0.000000255 0.000000035 -0.000000064 29 6 0.000000095 -0.000000092 0.000000064 30 6 0.000000026 -0.000000097 0.000000034 31 6 -0.000000154 0.000000022 -0.000000073 32 1 -0.000000222 -0.000000159 -0.000000033 33 1 0.000000818 -0.000000841 0.000000440 34 1 -0.000000183 0.000000641 -0.000000210 35 1 0.000001173 0.000001128 0.000000033 36 1 0.000000293 -0.000000464 0.000000187 37 1 -0.000001171 0.000000299 -0.000000410 38 1 -0.000001069 0.000000278 -0.000000381 39 1 -0.000000927 0.000000273 -0.000000343 40 1 0.000000409 -0.000000209 0.000000164 41 1 0.000000272 -0.000000194 0.000000122 42 1 0.000000422 -0.000000789 0.000000325 43 1 -0.000000193 -0.000000971 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001430 RMS 0.000000458 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 0.000000036 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 40 DE= 0.00D+00 DEPred=-2.09D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00070 0.00269 0.00289 0.00832 0.01115 Eigenvalues --- 0.01322 0.01499 0.01536 0.01681 0.01808 Eigenvalues --- 0.01887 0.01916 0.01983 0.02091 0.02102 Eigenvalues --- 0.02120 0.02170 0.02193 0.02204 0.02215 Eigenvalues --- 0.02225 0.02234 0.02245 0.02355 0.02385 Eigenvalues --- 0.02448 0.02478 0.02538 0.02570 0.02611 Eigenvalues --- 0.02877 0.03763 0.04147 0.05316 0.05687 Eigenvalues --- 0.05783 0.05886 0.06570 0.06621 0.07458 Eigenvalues --- 0.08266 0.08499 0.09276 0.10485 0.12465 Eigenvalues --- 0.13119 0.14708 0.15819 0.15951 0.15982 Eigenvalues --- 0.15997 0.16001 0.16005 0.16017 0.16068 Eigenvalues --- 0.16809 0.17722 0.18141 0.19629 0.21041 Eigenvalues --- 0.22029 0.22611 0.22757 0.22943 0.23774 Eigenvalues --- 0.23937 0.24101 0.24358 0.24485 0.24995 Eigenvalues --- 0.25108 0.25766 0.25891 0.26664 0.27897 Eigenvalues --- 0.29273 0.30028 0.30786 0.31907 0.32714 Eigenvalues --- 0.33332 0.34255 0.34371 0.35000 0.35082 Eigenvalues --- 0.35225 0.35343 0.35363 0.35422 0.35473 Eigenvalues --- 0.35488 0.35624 0.35681 0.35739 0.35866 Eigenvalues --- 0.36036 0.36244 0.36692 0.41190 0.42460 Eigenvalues --- 0.42746 0.44401 0.44482 0.46088 0.46451 Eigenvalues --- 0.46868 0.47606 0.48446 0.49019 0.49617 Eigenvalues --- 0.50458 0.51240 0.51844 0.52756 0.53669 Eigenvalues --- 0.54631 0.56365 0.57538 0.58733 0.61114 Eigenvalues --- 0.64951 0.67345 1.34125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.22057903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80332 0.19668 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 0.00000 0.00000 2.53732 R4 2.56022 0.00000 -0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 0.00000 2.60814 R7 2.55663 0.00000 -0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 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-0.00000 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.990365D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681377 5.296132 7.291144 2 9 0 -1.137529 7.905017 3.756138 3 9 0 3.818365 9.714338 3.895164 4 8 0 3.133397 5.687219 4.876695 5 1 0 3.391145 5.429056 3.965714 6 7 0 5.358895 7.366262 0.981250 7 7 0 4.540797 5.973092 2.545040 8 7 0 5.011680 7.104860 3.122679 9 7 0 2.004547 7.550153 8.468185 10 7 0 -0.402245 9.353918 15.460033 11 6 0 4.769138 6.181543 1.262311 12 6 0 5.489061 7.920794 2.171435 13 6 0 4.924411 7.275532 4.563121 14 6 0 3.515676 7.001725 5.052189 15 6 0 2.372614 8.051832 4.905977 16 6 0 1.032755 7.532438 4.538640 17 6 0 0.076645 8.366357 4.096375 18 6 0 0.271835 9.798995 4.214813 19 6 0 1.548651 10.216410 4.189291 20 6 0 2.585987 9.405630 4.365752 21 6 0 3.013395 7.630609 6.283467 22 6 0 2.262695 6.939590 7.351495 23 6 0 1.047647 5.495999 8.873048 24 6 0 1.313249 6.747717 9.348477 25 6 0 0.937737 7.291094 10.666804 26 6 0 0.270467 6.511196 11.617375 27 6 0 -0.076394 7.036773 12.849104 28 6 0 0.242484 8.363438 13.153809 29 6 0 0.909747 9.151780 12.212996 30 6 0 1.251836 8.616336 10.983081 31 6 0 -0.114390 8.912075 14.430055 32 1 0 4.500568 5.453293 0.510667 33 1 0 5.907937 8.892239 2.387987 34 1 0 0.829462 6.475479 4.642600 35 1 0 -0.577654 10.416233 4.500410 36 1 0 3.614110 8.436802 6.691003 37 1 0 0.524784 4.685885 9.358424 38 1 0 0.017894 5.479849 11.399601 39 1 0 -0.593079 6.424998 13.579454 40 1 0 1.156637 10.180303 12.449787 41 1 0 1.768576 9.220223 10.247991 42 1 0 5.254253 8.281114 4.805017 43 1 0 5.585838 6.551670 5.046403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220036 0.000000 3 F 5.968245 5.277676 0.000000 4 O 2.844446 4.941162 4.201223 0.000000 5 H 3.741585 5.165578 4.307103 0.981309 0.000000 6 N 7.591069 7.084757 4.046923 4.790252 4.065935 7 N 5.582119 6.119026 4.042483 2.738451 1.906827 8 N 5.633694 6.233321 2.971550 2.935000 2.478943 9 N 2.563294 5.674677 5.374584 4.200431 5.166618 10 N 9.356166 11.816138 12.316235 11.745317 12.724531 11 C 6.831182 6.639145 4.507386 3.997972 3.126258 12 C 6.899182 6.813459 2.996542 4.225688 3.718796 13 C 4.677329 6.147730 2.759942 2.414291 2.473312 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709544 3.696591 2.424019 2.484158 2.966555 16 C 3.605281 2.336933 3.596439 2.816347 3.211614 17 C 4.712535 1.342690 3.982211 4.138889 4.430656 18 C 5.632619 2.404963 3.561912 5.053051 5.374803 19 C 5.817924 3.570116 2.343115 4.847423 5.134542 20 C 5.124862 4.060547 1.354810 3.793060 4.076941 21 C 2.870447 4.867532 3.270152 2.402118 3.218929 22 C 1.744284 5.041842 4.697400 2.907093 3.875387 23 C 1.715803 6.063096 7.088765 4.511957 5.438601 24 C 2.544649 6.214492 6.694406 4.943119 5.918670 25 C 3.990984 7.241611 7.747596 6.396772 7.375025 26 C 4.709917 8.107048 9.081863 7.369672 8.334121 27 C 6.083627 9.195754 10.124799 8.699618 9.670739 28 C 6.771235 9.509512 10.016705 9.166796 10.146219 29 C 6.299688 8.790006 8.829658 8.412438 9.382626 30 C 4.983840 7.644851 7.617825 7.029079 7.998677 31 C 8.201456 10.770027 11.273603 10.593135 11.572494 32 H 7.344890 6.952135 5.484226 4.581057 3.628879 33 H 7.405183 7.244656 2.704393 4.915679 4.562576 34 H 3.021821 2.588137 4.470169 2.446276 2.848753 35 H 6.253548 2.678360 4.492657 6.023045 6.396030 36 H 3.736232 5.610197 3.080672 3.329115 4.064904 37 H 2.446171 6.671709 8.122821 5.281422 6.152206 38 H 4.436254 8.101788 9.417593 7.231712 8.163582 39 H 6.781618 9.949092 11.138496 9.495734 10.454183 40 H 7.123348 9.274679 8.971260 9.024806 9.977318 41 H 4.914167 7.233213 6.693594 6.572342 7.514830 42 H 5.277915 6.488180 2.223452 3.351337 3.508537 43 H 4.675473 6.978538 3.801550 2.605867 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633500 6.149436 0.000000 10 N 15.709126 14.235894 13.659397 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439639 12 C 1.319465 2.198255 1.341084 7.206127 14.606442 13 C 3.609266 2.432316 1.453140 4.883702 12.305919 14 C 4.483624 2.897370 2.443701 3.775355 11.366887 15 C 4.979092 3.820497 3.322887 3.616142 10.990149 16 C 5.603402 4.325778 4.244951 4.047965 11.164848 17 C 6.213401 5.297453 5.185945 4.847237 11.416537 18 C 6.500176 5.970738 5.560328 5.113780 11.274193 19 C 5.738712 5.446305 4.776188 5.062184 11.470812 20 C 4.827307 4.349551 3.566898 4.539914 11.489790 21 C 5.803856 4.365335 3.776259 2.407746 9.942120 22 C 7.095669 5.406096 5.046495 1.298624 8.870134 23 C 9.185053 7.243852 7.167198 2.301982 7.770077 24 C 9.314523 7.569932 7.250276 1.377212 6.861947 25 C 10.647170 8.982328 8.575868 2.457462 5.387563 26 C 11.821606 10.041540 9.746353 3.742174 4.826969 27 C 13.057445 11.341235 10.977089 4.877123 3.506036 28 C 13.241722 11.693384 11.178230 5.071625 2.591407 29 C 12.212089 10.805460 10.180845 4.217512 3.507909 30 C 10.884265 9.434222 8.843467 2.833377 4.829400 31 C 14.601943 13.098167 12.545890 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209133 33 H 2.146849 3.227252 2.130206 7.348908 14.522738 34 H 5.891921 4.292570 4.494132 4.143772 11.261410 35 H 7.545159 7.054326 6.641084 5.534024 11.012385 36 H 6.065609 4.910970 4.057118 2.556406 9.688554 37 H 10.036438 8.012956 8.054078 3.344586 7.738187 38 H 11.858620 9.955058 9.802346 4.101969 5.627791 39 H 13.965197 12.178637 11.883589 5.842835 3.485909 40 H 12.534159 11.280833 10.550576 4.846628 3.489212 41 H 10.109404 8.807072 8.109411 2.452045 5.647629 42 H 3.933077 3.308093 2.067046 4.951130 12.110997 43 H 4.152172 2.771945 2.082400 5.052841 12.335048 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610773 1.516144 0.000000 15 C 4.745272 4.148148 2.689212 1.559069 0.000000 16 C 5.149738 5.060943 3.900203 2.590422 1.483215 17 C 5.901256 5.761785 4.990849 3.821352 2.454761 18 C 6.482975 5.909524 5.304304 4.364450 2.818431 19 C 5.934551 4.986825 4.492690 3.866262 2.424448 20 C 4.979180 3.930344 3.169306 2.667261 1.473139 21 C 5.513114 4.808527 2.595698 1.470995 1.576550 22 C 6.628352 6.181037 3.869447 2.619280 2.688815 23 C 8.499575 8.397464 6.063951 4.791381 4.901579 24 C 8.811913 8.385907 6.018199 4.834593 4.749608 25 C 10.215440 9.658279 7.290319 6.184933 5.985376 26 C 11.294869 10.883311 8.485629 7.339868 7.199684 27 C 12.588263 12.073458 9.681042 8.584642 8.373844 28 C 12.909647 12.179287 9.843978 8.843319 8.524160 29 C 11.984770 11.104881 8.840726 7.917750 7.532755 30 C 10.620405 9.802191 7.516745 6.550375 6.205321 31 C 14.307136 13.514994 11.199294 10.235780 9.880955 32 H 1.080485 3.134299 4.463472 4.898273 5.531668 33 H 3.148315 1.079842 2.883101 4.049065 4.420980 34 H 5.199403 5.468770 4.173129 2.767750 2.221615 35 H 7.550237 6.961061 6.335665 5.358982 3.802494 36 H 5.990908 4.920183 2.755598 2.180561 2.208130 37 H 9.262752 9.314584 7.004136 5.731684 5.879486 38 H 11.217457 11.002314 8.604409 7.405418 7.370682 39 H 13.435947 13.014328 10.604734 9.483076 9.309734 40 H 12.417724 11.380677 9.210501 8.390047 7.932091 41 H 9.948839 8.986728 6.786668 5.913582 5.501556 42 H 4.146601 2.668467 1.085590 2.172690 2.892509 43 H 3.888874 3.185797 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061696 3.635576 2.647831 22 C 3.126720 4.172563 4.688123 4.609441 3.885941 23 C 4.788987 5.656713 6.388803 6.668648 6.161771 24 C 4.881496 5.633272 6.062124 6.221290 5.788948 25 C 6.133650 6.713285 6.954220 7.133643 6.847718 26 C 7.192531 7.748846 8.099848 8.398738 8.144042 27 C 8.398792 8.854461 9.072051 9.367136 9.201468 28 C 8.691159 9.058952 9.053581 9.246739 9.154678 29 C 7.844307 8.196980 8.049643 8.119205 8.028291 30 C 6.538628 6.990728 6.940355 6.985981 6.796469 31 C 10.052832 10.349842 10.260943 10.456589 10.431962 32 H 5.707288 6.396432 7.105492 6.703236 5.843653 33 H 5.499251 6.099107 5.993759 4.899132 3.900061 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387564 4.376973 3.700229 2.720747 37 H 5.620606 6.437069 7.257038 7.639041 7.172958 38 H 7.232970 7.853183 8.386935 8.761667 8.454696 39 H 9.252356 9.702896 9.991418 10.350700 10.192298 40 H 8.343428 8.616047 8.291144 8.269872 8.245895 41 H 5.998895 6.436932 6.242951 6.143989 5.941656 42 H 4.295640 5.226572 5.241831 4.225632 2.928675 43 H 4.685114 5.877656 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540080 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472914 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346464 7.349428 9.047315 9.483746 10.918718 33 H 5.014464 6.460421 8.787086 8.611536 9.788021 34 H 2.965861 3.099624 4.347835 4.738506 6.080129 35 H 4.882073 5.318207 6.780138 6.366890 7.077240 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141512 5.894714 4.628747 3.402129 41 H 4.449034 3.719561 4.034855 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206919 7.346632 43 H 3.051540 4.062906 6.029330 6.066407 7.330791 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654643 12.787389 11.411861 33 H 11.073935 12.193849 12.177024 11.026335 9.779112 34 H 6.997230 8.275405 8.737827 8.029939 6.705473 35 H 8.162097 9.020683 8.931289 7.955828 6.972209 36 H 6.257559 7.314514 7.289795 6.190087 4.902500 37 H 2.915355 4.251228 5.292357 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624323 9.729929 9.737913 8.631973 7.368866 43 H 8.451774 9.652893 9.877448 8.943515 7.634826 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464034 4.163096 0.000000 34 H 10.130258 5.620921 6.059283 0.000000 35 H 10.053605 8.144764 6.989119 4.186854 0.000000 36 H 8.603518 6.919805 4.897450 3.974545 5.127158 37 H 6.632546 9.730292 9.760058 5.053164 7.592929 38 H 4.580538 11.775566 11.293635 6.878007 8.504200 39 H 2.671744 14.059967 13.175714 9.049505 9.917623 40 H 2.673083 13.269104 11.201508 8.647829 8.139781 41 H 4.596757 10.792082 8.889406 6.311573 6.322177 42 H 11.039103 5.196735 2.577365 4.781785 6.217931 43 H 11.230184 4.791361 3.556570 4.774093 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621724 2.248048 0.000000 39 H 8.318567 4.700131 2.453234 0.000000 40 H 6.499428 6.335961 4.949131 4.294179 0.000000 41 H 4.083125 4.785245 4.287364 4.948671 2.478736 42 H 2.504247 7.485123 8.874406 10.706410 8.879183 43 H 3.185301 6.905718 8.515511 10.536035 9.359215 41 42 43 41 H 0.000000 42 H 6.531297 0.000000 43 H 6.982062 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185737 0.0636831 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571787040 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3324 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3039. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3324 1223. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 3 cycles NFock= 3 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 -0.000000818 0.000000081 -0.000000265 2 9 0.000000333 0.000001414 -0.000000258 3 9 0.000000909 -0.000000283 0.000000348 4 8 -0.000000493 -0.000000104 -0.000000086 5 1 -0.000000461 -0.000000163 -0.000000148 6 7 0.000000333 -0.000000480 0.000000230 7 7 -0.000000023 -0.000000393 0.000000037 8 7 0.000000150 -0.000000520 0.000000302 9 7 -0.000000161 -0.000000101 0.000000078 10 7 -0.000000061 -0.000000005 -0.000000077 11 6 0.000000004 -0.000000361 0.000000049 12 6 0.000000387 -0.000000658 0.000000283 13 6 0.000000068 -0.000000711 0.000000133 14 6 -0.000000069 -0.000000153 0.000000011 15 6 0.000000316 0.000000095 0.000000015 16 6 0.000000199 0.000000621 -0.000000061 17 6 0.000000499 0.000000880 -0.000000065 18 6 0.000000951 0.000000947 0.000000019 19 6 0.000001154 0.000000471 0.000000206 20 6 0.000000869 0.000000093 0.000000250 21 6 0.000000101 -0.000000226 0.000000042 22 6 -0.000000280 -0.000000064 -0.000000061 23 6 -0.000000872 0.000000225 -0.000000313 24 6 -0.000000476 0.000000049 -0.000000130 25 6 -0.000000423 0.000000027 -0.000000145 26 6 -0.000000735 0.000000201 -0.000000348 27 6 -0.000000736 -0.000000000 -0.000000309 28 6 -0.000000209 0.000000004 -0.000000160 29 6 0.000000227 -0.000000026 -0.000000079 30 6 0.000000033 -0.000000149 -0.000000003 31 6 -0.000000276 0.000000164 0.000000257 32 1 -0.000000158 -0.000000166 -0.000000008 33 1 0.000000773 -0.000000779 0.000000435 34 1 -0.000000183 0.000000673 -0.000000220 35 1 0.000001108 0.000001160 0.000000064 36 1 0.000000315 -0.000000472 0.000000205 37 1 -0.000001161 0.000000323 -0.000000418 38 1 -0.000001108 0.000000306 -0.000000381 39 1 -0.000000975 0.000000275 -0.000000309 40 1 0.000000460 -0.000000182 0.000000218 41 1 0.000000302 -0.000000204 0.000000157 42 1 0.000000386 -0.000000847 0.000000318 43 1 -0.000000199 -0.000000959 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001414 RMS 0.000000460 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 0.000000077 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 41 DE= -1.05D-11 DEPred=-7.99D-12 R= 1.31D+00 Trust test= 1.31D+00 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00037 0.00262 0.00501 0.00853 0.01121 Eigenvalues --- 0.01294 0.01509 0.01584 0.01702 0.01815 Eigenvalues --- 0.01897 0.01916 0.01991 0.02067 0.02102 Eigenvalues --- 0.02120 0.02170 0.02188 0.02196 0.02209 Eigenvalues --- 0.02224 0.02234 0.02241 0.02353 0.02396 Eigenvalues --- 0.02477 0.02503 0.02544 0.02585 0.02621 Eigenvalues --- 0.02935 0.03837 0.04171 0.05292 0.05688 Eigenvalues --- 0.05780 0.05898 0.06576 0.06600 0.07462 Eigenvalues --- 0.08312 0.08405 0.09266 0.10372 0.12553 Eigenvalues --- 0.13158 0.14263 0.15803 0.15946 0.15983 Eigenvalues --- 0.15996 0.16001 0.16008 0.16017 0.16067 Eigenvalues --- 0.16617 0.17733 0.18172 0.19633 0.21044 Eigenvalues --- 0.22027 0.22615 0.22807 0.22945 0.23785 Eigenvalues --- 0.23918 0.24131 0.24340 0.24483 0.24998 Eigenvalues --- 0.25098 0.25579 0.25897 0.26668 0.27922 Eigenvalues --- 0.29073 0.30019 0.30810 0.31897 0.32712 Eigenvalues --- 0.33330 0.34224 0.34368 0.35000 0.35054 Eigenvalues --- 0.35255 0.35335 0.35364 0.35419 0.35472 Eigenvalues --- 0.35485 0.35626 0.35673 0.35755 0.35867 Eigenvalues --- 0.36038 0.36244 0.36709 0.41169 0.42592 Eigenvalues --- 0.42734 0.43463 0.45080 0.46088 0.46461 Eigenvalues --- 0.46882 0.47692 0.48451 0.49056 0.49550 Eigenvalues --- 0.50129 0.51271 0.51726 0.52792 0.53670 Eigenvalues --- 0.54618 0.56350 0.57392 0.58738 0.61046 Eigenvalues --- 0.64944 0.67478 1.34292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.43852066D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.20393 1.20393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 -0.00000 0.00000 0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 0.00000 -0.00000 2.74604 R13 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0.00000 0.00000 -0.00087 D109 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 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=-8.868033D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681382 5.296131 7.291146 2 9 0 -1.137531 7.905008 3.756141 3 9 0 3.818360 9.714339 3.895162 4 8 0 3.133401 5.687218 4.876697 5 1 0 3.391149 5.429056 3.965716 6 7 0 5.358896 7.366265 0.981250 7 7 0 4.540795 5.973096 2.545039 8 7 0 5.011679 7.104863 3.122678 9 7 0 2.004548 7.550153 8.468185 10 7 0 -0.402246 9.353920 15.460031 11 6 0 4.769137 6.181546 1.262310 12 6 0 5.489062 7.920797 2.171435 13 6 0 4.924411 7.275536 4.563120 14 6 0 3.515677 7.001725 5.052189 15 6 0 2.372613 8.051829 4.905975 16 6 0 1.032755 7.532432 4.538639 17 6 0 0.076643 8.366350 4.096378 18 6 0 0.271830 9.798988 4.214817 19 6 0 1.548646 10.216407 4.189292 20 6 0 2.585982 9.405628 4.365751 21 6 0 3.013396 7.630609 6.283467 22 6 0 2.262697 6.939589 7.351496 23 6 0 1.047651 5.495998 8.873049 24 6 0 1.313251 6.747717 9.348478 25 6 0 0.937738 7.291094 10.666803 26 6 0 0.270453 6.511202 11.617368 27 6 0 -0.076409 7.036780 12.849097 28 6 0 0.242484 8.363440 13.153809 29 6 0 0.909762 9.151776 12.213002 30 6 0 1.251851 8.616332 10.983087 31 6 0 -0.114390 8.912078 14.430054 32 1 0 4.500567 5.453297 0.510666 33 1 0 5.907939 8.892242 2.387987 34 1 0 0.829465 6.475472 4.642599 35 1 0 -0.577660 10.416225 4.500414 36 1 0 3.614108 8.436804 6.691002 37 1 0 0.524791 4.685883 9.358426 38 1 0 0.017867 5.479859 11.399590 39 1 0 -0.593106 6.425009 13.579443 40 1 0 1.156663 10.180296 12.449797 41 1 0 1.768602 9.220215 10.248001 42 1 0 5.254252 8.281118 4.805016 43 1 0 5.585840 6.551674 5.046401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220035 0.000000 3 F 5.968245 5.277676 0.000000 4 O 2.844446 4.941163 4.201223 0.000000 5 H 3.741585 5.165578 4.307103 0.981309 0.000000 6 N 7.591071 7.084760 4.046923 4.790254 4.065937 7 N 5.582119 6.119023 4.042480 2.738451 1.906827 8 N 5.633695 6.233321 2.971549 2.935000 2.478944 9 N 2.563294 5.674675 5.374583 4.200431 5.166618 10 N 9.356166 11.816135 12.316234 11.745317 12.724531 11 C 6.831182 6.639145 4.507384 3.997972 3.126259 12 C 6.899184 6.813463 2.996544 4.225690 3.718798 13 C 4.677329 6.147731 2.759942 2.414291 2.473312 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709544 3.696591 2.424018 2.484158 2.966554 16 C 3.605281 2.336933 3.596439 2.816347 3.211612 17 C 4.712534 1.342690 3.982211 4.138890 4.430656 18 C 5.632616 2.404963 3.561912 5.053051 5.374803 19 C 5.817923 3.570116 2.343115 4.847424 5.134543 20 C 5.124861 4.060546 1.354810 3.793060 4.076940 21 C 2.870447 4.867531 3.270152 2.402118 3.218928 22 C 1.744284 5.041841 4.697399 2.907093 3.875386 23 C 1.715803 6.063093 7.088765 4.511957 5.438601 24 C 2.544649 6.214489 6.694405 4.943119 5.918670 25 C 3.990984 7.241608 7.747595 6.396772 7.375024 26 C 4.709917 8.107034 9.081861 7.369673 8.334121 27 C 6.083627 9.195741 10.124797 8.699619 9.670739 28 C 6.771235 9.509509 10.016703 9.166796 10.146218 29 C 6.299688 8.790013 8.829659 8.412438 9.382625 30 C 4.983840 7.644859 7.617825 7.029078 7.998676 31 C 8.201456 10.770024 11.273601 10.593135 11.572494 32 H 7.344891 6.952133 5.484223 4.581058 3.628880 33 H 7.405185 7.244662 2.704397 4.915680 4.562578 34 H 3.021822 2.588137 4.470169 2.446276 2.848751 35 H 6.253544 2.678359 4.492657 6.023044 6.396030 36 H 3.736233 5.610195 3.080671 3.329115 4.064904 37 H 2.446171 6.671707 8.122821 5.281422 6.152206 38 H 4.436254 8.101765 9.417590 7.231714 8.163583 39 H 6.781618 9.949073 11.138493 9.495735 10.454184 40 H 7.123348 9.274692 8.971261 9.024804 9.977316 41 H 4.914167 7.233230 6.693596 6.572340 7.514829 42 H 5.277915 6.488180 2.223452 3.351337 3.508538 43 H 4.675474 6.978538 3.801550 2.605867 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633499 6.149435 0.000000 10 N 15.709126 14.235893 13.659397 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838409 15.439639 12 C 1.319465 2.198255 1.341084 7.206127 14.606442 13 C 3.609266 2.432316 1.453140 4.883702 12.305919 14 C 4.483625 2.897369 2.443701 3.775355 11.366887 15 C 4.979092 3.820493 3.322885 3.616143 10.990150 16 C 5.603403 4.325774 4.244950 4.047965 11.164849 17 C 6.213404 5.297449 5.185944 4.847236 11.416535 18 C 6.500180 5.970734 5.560327 5.113777 11.274188 19 C 5.738715 5.446302 4.776188 5.062181 11.470808 20 C 4.827308 4.349547 3.566897 4.539913 11.489788 21 C 5.803857 4.365334 3.776259 2.407746 9.942120 22 C 7.095670 5.406095 5.046495 1.298624 8.870134 23 C 9.185055 7.243852 7.167198 2.301982 7.770077 24 C 9.314523 7.569931 7.250276 1.377212 6.861947 25 C 10.647171 8.982327 8.575868 2.457462 5.387564 26 C 11.821608 10.041541 9.746354 3.742174 4.826969 27 C 13.057447 11.341235 10.977090 4.877124 3.506035 28 C 13.241723 11.693383 11.178229 5.071625 2.591407 29 C 12.212088 10.805458 10.180843 4.217512 3.507909 30 C 10.884265 9.434219 8.843464 2.833376 4.829400 31 C 14.601943 13.098166 12.545890 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599362 16.209132 33 H 2.146849 3.227252 2.130205 7.348909 14.522738 34 H 5.891921 4.292565 4.494130 4.143774 11.261413 35 H 7.545162 7.054322 6.641083 5.534020 11.012379 36 H 6.065609 4.910969 4.057118 2.556406 9.688554 37 H 10.036439 8.012956 8.054079 3.344586 7.738188 38 H 11.858622 9.955061 9.802350 4.101970 5.627791 39 H 13.965198 12.178639 11.883592 5.842835 3.485909 40 H 12.534158 11.280830 10.550573 4.846628 3.489213 41 H 10.109403 8.807069 8.109407 2.452045 5.647630 42 H 3.933077 3.308094 2.067046 4.951130 12.110996 43 H 4.152170 2.771946 2.082400 5.052842 12.335050 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610774 1.516144 0.000000 15 C 4.745269 4.148148 2.689211 1.559068 0.000000 16 C 5.149736 5.060944 3.900203 2.590422 1.483215 17 C 5.901254 5.761788 4.990849 3.821352 2.454760 18 C 6.482974 5.909528 5.304304 4.364449 2.818431 19 C 5.934550 4.986828 4.492690 3.866262 2.424449 20 C 4.979178 3.930346 3.169306 2.667261 1.473139 21 C 5.513114 4.808528 2.595698 1.470995 1.576551 22 C 6.628352 6.181038 3.869447 2.619280 2.688816 23 C 8.499575 8.397465 6.063952 4.791381 4.901579 24 C 8.811913 8.385908 6.018199 4.834593 4.749609 25 C 10.215440 9.658280 7.290320 6.184933 5.985376 26 C 11.294869 10.883313 8.485633 7.339869 7.199681 27 C 12.588264 12.073460 9.681045 8.584643 8.373842 28 C 12.909647 12.179288 9.843978 8.843319 8.524160 29 C 11.984769 11.104880 8.840723 7.917749 7.532759 30 C 10.620404 9.802190 7.516742 6.550374 6.205325 31 C 14.307135 13.514994 11.199294 10.235779 9.880956 32 H 1.080485 3.134299 4.463472 4.898273 5.531664 33 H 3.148315 1.079842 2.883101 4.049067 4.420983 34 H 5.199400 5.468771 4.173128 2.767750 2.221615 35 H 7.550236 6.961065 6.335665 5.358981 3.802494 36 H 5.990908 4.920184 2.755598 2.180561 2.208130 37 H 9.262752 9.314585 7.004136 5.731684 5.879486 38 H 11.217458 11.002318 8.604414 7.405420 7.370678 39 H 13.435948 13.014331 10.604738 9.483077 9.309730 40 H 12.417723 11.380675 9.210496 8.390045 7.932097 41 H 9.948837 8.986725 6.786662 5.913580 5.501563 42 H 4.146601 2.668468 1.085590 2.172690 2.892509 43 H 3.888874 3.185796 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755341 2.366038 1.343558 0.000000 20 C 2.439522 2.729367 2.352193 1.328370 0.000000 21 C 2.641401 3.734861 4.061694 3.635576 2.647831 22 C 3.126721 4.172562 4.688120 4.609440 3.885940 23 C 4.788987 5.656710 6.388799 6.668646 6.161769 24 C 4.881496 5.633270 6.062119 6.221287 5.788946 25 C 6.133650 6.713282 6.954215 7.133640 6.847717 26 C 7.192525 7.748835 8.099834 8.398729 8.144037 27 C 8.398788 8.854450 9.072038 9.367127 9.201464 28 C 8.691159 9.058950 9.053576 9.246735 9.154676 29 C 7.844312 8.196985 8.049646 8.119207 8.028293 30 C 6.538635 6.990734 6.940360 6.985984 6.796471 31 C 10.052833 10.349840 10.260938 10.456585 10.431960 32 H 5.707285 6.396430 7.105490 6.703234 5.843650 33 H 5.499255 6.099112 5.993765 4.899138 3.900066 34 H 1.081341 2.107253 3.397015 3.836313 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323864 36 H 3.480508 4.387562 4.376969 3.700226 2.720745 37 H 5.620606 6.437067 7.257035 7.639039 7.172956 38 H 7.232959 7.853165 8.386915 8.761653 8.454689 39 H 9.252348 9.702881 9.991400 10.350688 10.192292 40 H 8.343438 8.616058 8.291154 8.269879 8.245900 41 H 5.998908 6.436947 6.242965 6.144000 5.941662 42 H 4.295640 5.226573 5.241830 4.225633 2.928675 43 H 4.685114 5.877656 6.282936 5.519406 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101419 4.727603 3.027534 2.508233 1.398955 27 C 7.280593 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472914 5.509850 4.953686 3.761357 2.419432 30 C 5.114794 4.125740 3.772325 2.483433 1.398198 31 C 8.819982 7.723163 6.625726 5.704825 4.230439 32 H 6.346463 7.349427 9.047315 9.483745 10.918717 33 H 5.014465 6.460422 8.787087 8.611537 9.788022 34 H 2.965862 3.099626 4.347837 4.738508 6.080132 35 H 4.882071 5.318204 6.780133 6.366884 7.077233 36 H 1.084846 2.122314 4.471730 3.899889 4.927738 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306634 4.853570 2.728392 2.737251 2.159563 39 H 8.227490 6.870789 5.070038 4.651818 3.402507 40 H 6.926182 6.141512 5.894714 4.628747 3.402129 41 H 4.449033 3.719560 4.034855 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206919 7.346631 43 H 3.051541 4.062907 6.029332 6.066408 7.330792 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654643 12.787388 11.411860 33 H 11.073937 12.193851 12.177025 11.026334 9.779111 34 H 6.997227 8.275403 8.737829 8.029947 6.705481 35 H 8.162079 9.020666 8.931282 7.955832 6.972215 36 H 6.257560 7.314515 7.289794 6.190085 4.902497 37 H 2.915355 4.251228 5.292357 5.314227 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624326 9.729932 9.737912 8.631969 7.368862 43 H 8.451780 9.652899 9.877449 8.943512 7.634822 31 32 33 34 35 31 C 0.000000 32 H 15.066863 0.000000 33 H 13.464034 4.163097 0.000000 34 H 10.130261 5.620917 6.059286 0.000000 35 H 10.053598 8.144761 6.989125 4.186854 0.000000 36 H 8.603517 6.919804 4.897451 3.974546 5.127154 37 H 6.632547 9.730292 9.760060 5.053166 7.592924 38 H 4.580538 11.775567 11.293639 6.877998 8.504175 39 H 2.671744 14.059967 13.175717 9.049499 9.917601 40 H 2.673083 13.269102 11.201506 8.647839 8.139793 41 H 4.596757 10.792081 8.889404 6.311586 6.322195 42 H 11.039102 5.196736 2.577365 4.781785 6.217930 43 H 11.230185 4.791362 3.556567 4.774093 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621727 2.248047 0.000000 39 H 8.318569 4.700131 2.453234 0.000000 40 H 6.499425 6.335961 4.949131 4.294179 0.000000 41 H 4.083120 4.785245 4.287364 4.948671 2.478736 42 H 2.504247 7.485123 8.874411 10.706414 8.879177 43 H 3.185303 6.905719 8.515522 10.536044 9.359208 41 42 43 41 H 0.000000 42 H 6.531289 0.000000 43 H 6.982052 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572686556 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000013 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3025. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3339 3232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3025. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2514 1395. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000756 0.000000158 -0.000000313 2 9 0.000000407 0.000001453 -0.000000229 3 9 0.000000939 -0.000000291 0.000000332 4 8 -0.000000545 -0.000000061 0.000000150 5 1 -0.000000431 -0.000000177 -0.000000361 6 7 0.000000301 -0.000000553 0.000000341 7 7 -0.000000158 -0.000000440 0.000000079 8 7 0.000000156 -0.000000617 0.000000288 9 7 -0.000000175 -0.000000087 -0.000000015 10 7 -0.000000109 0.000000072 0.000000011 11 6 0.000000062 -0.000000158 -0.000000023 12 6 0.000000481 -0.000000637 0.000000140 13 6 0.000000074 -0.000000712 0.000000188 14 6 0.000000047 -0.000000323 -0.000000088 15 6 0.000000286 0.000000169 0.000000289 16 6 0.000000192 0.000000530 -0.000000087 17 6 0.000000413 0.000000947 -0.000000117 18 6 0.000000985 0.000001047 -0.000000017 19 6 0.000001103 0.000000129 0.000000291 20 6 0.000000842 0.000000358 0.000000140 21 6 0.000000015 -0.000000165 -0.000000051 22 6 -0.000000312 -0.000000104 -0.000000015 23 6 -0.000000925 0.000000153 -0.000000253 24 6 -0.000000439 0.000000051 -0.000000149 25 6 -0.000000425 0.000000000 -0.000000141 26 6 -0.000000778 0.000000184 -0.000000181 27 6 -0.000000644 0.000000067 -0.000000355 28 6 -0.000000207 0.000000090 -0.000000150 29 6 0.000000103 -0.000000168 -0.000000054 30 6 0.000000038 0.000000017 0.000000062 31 6 -0.000000195 0.000000001 0.000000031 32 1 -0.000000175 -0.000000155 0.000000022 33 1 0.000000825 -0.000000804 0.000000413 34 1 -0.000000188 0.000000669 -0.000000190 35 1 0.000001117 0.000001158 0.000000074 36 1 0.000000342 -0.000000491 0.000000199 37 1 -0.000001161 0.000000319 -0.000000414 38 1 -0.000001054 0.000000284 -0.000000373 39 1 -0.000000927 0.000000258 -0.000000311 40 1 0.000000419 -0.000000170 0.000000179 41 1 0.000000258 -0.000000200 0.000000141 42 1 0.000000393 -0.000000846 0.000000299 43 1 -0.000000196 -0.000000955 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001453 RMS 0.000000462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000040 Search for a local minimum. Step number 42 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 42 DE= -1.09D-11 DEPred=-8.87D-12 R= 1.23D+00 Trust test= 1.23D+00 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00065 0.00249 0.00370 0.00812 0.01129 Eigenvalues --- 0.01307 0.01493 0.01534 0.01679 0.01808 Eigenvalues --- 0.01887 0.01915 0.01999 0.02084 0.02102 Eigenvalues --- 0.02119 0.02170 0.02194 0.02201 0.02207 Eigenvalues --- 0.02224 0.02234 0.02242 0.02353 0.02386 Eigenvalues --- 0.02457 0.02468 0.02537 0.02576 0.02616 Eigenvalues --- 0.02881 0.03768 0.03962 0.05170 0.05681 Eigenvalues --- 0.05791 0.05887 0.06571 0.06610 0.07463 Eigenvalues --- 0.08311 0.08382 0.09263 0.10427 0.12301 Eigenvalues --- 0.13083 0.13970 0.15810 0.15947 0.15984 Eigenvalues --- 0.15996 0.16001 0.16007 0.16016 0.16070 Eigenvalues --- 0.16673 0.17712 0.18202 0.19552 0.21032 Eigenvalues --- 0.22017 0.22387 0.22750 0.22937 0.23774 Eigenvalues --- 0.23818 0.24093 0.24347 0.24484 0.24996 Eigenvalues --- 0.25113 0.25607 0.25901 0.26565 0.27882 Eigenvalues --- 0.28890 0.30001 0.30810 0.31900 0.32668 Eigenvalues --- 0.33331 0.34127 0.34365 0.34914 0.35024 Eigenvalues --- 0.35182 0.35333 0.35362 0.35419 0.35472 Eigenvalues --- 0.35488 0.35623 0.35671 0.35743 0.35866 Eigenvalues --- 0.36043 0.36247 0.36631 0.41196 0.42085 Eigenvalues --- 0.42580 0.42779 0.44619 0.46089 0.46492 Eigenvalues --- 0.46873 0.47623 0.48437 0.48980 0.49503 Eigenvalues --- 0.50209 0.51235 0.51772 0.52786 0.53610 Eigenvalues --- 0.54593 0.56275 0.57314 0.58750 0.60995 Eigenvalues --- 0.64942 0.67489 1.33073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.85326872D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84905 0.15095 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 0.00000 0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 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0.00000 0.00000 0.00000 -0.00000 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.388761D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681365 5.296138 7.291138 2 9 0 -1.137532 7.905008 3.756129 3 9 0 3.818357 9.714341 3.895155 4 8 0 3.133399 5.687222 4.876696 5 1 0 3.391155 5.429056 3.965718 6 7 0 5.358898 7.366258 0.981254 7 7 0 4.540817 5.973085 2.545050 8 7 0 5.011684 7.104862 3.122684 9 7 0 2.004543 7.550156 8.468183 10 7 0 -0.402223 9.353909 15.460043 11 6 0 4.769156 6.181533 1.262320 12 6 0 5.489055 7.920798 2.171437 13 6 0 4.924409 7.275540 4.563124 14 6 0 3.515674 7.001729 5.052189 15 6 0 2.372609 8.051832 4.905971 16 6 0 1.032752 7.532435 4.538633 17 6 0 0.076641 8.366351 4.096368 18 6 0 0.271827 9.798990 4.214807 19 6 0 1.548642 10.216407 4.189285 20 6 0 2.585979 9.405630 4.365746 21 6 0 3.013388 7.630613 6.283464 22 6 0 2.262688 6.939594 7.351492 23 6 0 1.047636 5.496005 8.873042 24 6 0 1.313243 6.747721 9.348474 25 6 0 0.937735 7.291095 10.666803 26 6 0 0.270452 6.511201 11.617369 27 6 0 -0.076403 7.036776 12.849101 28 6 0 0.242494 8.363435 13.153814 29 6 0 0.909768 9.151773 12.213006 30 6 0 1.251852 8.616331 10.983088 31 6 0 -0.114373 8.912069 14.430063 32 1 0 4.500598 5.453275 0.510679 33 1 0 5.907918 8.892250 2.387984 34 1 0 0.829463 6.475474 4.642592 35 1 0 -0.577664 10.416226 4.500403 36 1 0 3.614101 8.436808 6.691001 37 1 0 0.524771 4.685891 9.358418 38 1 0 0.017865 5.479859 11.399589 39 1 0 -0.593097 6.425004 13.579447 40 1 0 1.156673 10.180292 12.449804 41 1 0 1.768600 9.220216 10.248002 42 1 0 5.254246 8.281125 4.805018 43 1 0 5.585838 6.551683 5.046412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220026 0.000000 3 F 5.968245 5.277674 0.000000 4 O 2.844447 4.941164 4.201223 0.000000 5 H 3.741586 5.165585 4.307104 0.981309 0.000000 6 N 7.591066 7.084757 4.046921 4.790248 4.065930 7 N 5.582121 6.119043 4.042490 2.738451 1.906827 8 N 5.633695 6.233326 2.971552 2.934999 2.478941 9 N 2.563294 5.674681 5.374588 4.200431 5.166619 10 N 9.356167 11.816158 12.316243 11.745317 12.724531 11 C 6.831180 6.639158 4.507391 3.997969 3.126255 12 C 6.899180 6.813454 2.996537 4.225684 3.718791 13 C 4.677331 6.147732 2.759943 2.414291 2.473311 14 C 3.359557 4.914063 2.964559 1.380167 1.915522 15 C 3.709540 3.696591 2.424019 2.484158 2.966558 16 C 3.605275 2.336933 3.596438 2.816348 3.211619 17 C 4.712526 1.342690 3.982210 4.138891 4.430663 18 C 5.632609 2.404963 3.561912 5.053052 5.374809 19 C 5.817917 3.570115 2.343115 4.847423 5.134546 20 C 5.124858 4.060546 1.354810 3.793060 4.076944 21 C 2.870447 4.867531 3.270155 2.402118 3.218930 22 C 1.744284 5.041840 4.697402 2.907093 3.875388 23 C 1.715803 6.063090 7.088767 4.511957 5.438602 24 C 2.544649 6.214494 6.694410 4.943120 5.918671 25 C 3.990984 7.241618 7.747601 6.396772 7.375025 26 C 4.709917 8.107046 9.081867 7.369673 8.334121 27 C 6.083627 9.195757 10.124804 8.699618 9.670740 28 C 6.771235 9.509527 10.016712 9.166795 10.146219 29 C 6.299688 8.790030 8.829667 8.412437 9.382626 30 C 4.983840 7.644872 7.617832 7.029078 7.998677 31 C 8.201456 10.770046 11.273610 10.593134 11.572494 32 H 7.344889 6.952154 5.484233 4.581055 3.628876 33 H 7.405180 7.244642 2.704379 4.915674 4.562571 34 H 3.021815 2.588137 4.470168 2.446277 2.848757 35 H 6.253536 2.678360 4.492657 6.023045 6.396036 36 H 3.736233 5.610196 3.080676 3.329115 4.064904 37 H 2.446172 6.671702 8.122823 5.281423 6.152208 38 H 4.436254 8.101775 9.417595 7.231713 8.163583 39 H 6.781618 9.949090 11.138500 9.495734 10.454184 40 H 7.123348 9.274711 8.971270 9.024804 9.977317 41 H 4.914167 7.233242 6.693603 6.572340 7.514830 42 H 5.277918 6.488178 2.223451 3.351338 3.508537 43 H 4.675478 6.978541 3.801551 2.605869 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633502 6.149435 0.000000 10 N 15.709125 14.235894 13.659394 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206124 14.606438 13 C 3.609266 2.432315 1.453140 4.883699 12.305912 14 C 4.483622 2.897373 2.443700 3.775355 11.366886 15 C 4.979089 3.820506 3.322888 3.616145 10.990156 16 C 5.603400 4.325790 4.244953 4.047969 11.164862 17 C 6.213401 5.297469 5.185949 4.847241 11.416553 18 C 6.500179 5.970755 5.560333 5.113782 11.274209 19 C 5.738715 5.446320 4.776192 5.062184 11.470823 20 C 4.827307 4.349562 3.566901 4.539917 11.489798 21 C 5.803854 4.365338 3.776259 2.407746 9.942120 22 C 7.095667 5.406098 5.046495 1.298624 8.870134 23 C 9.185050 7.243853 7.167198 2.301982 7.770077 24 C 9.314520 7.569933 7.250275 1.377212 6.861947 25 C 10.647168 8.982328 8.575866 2.457462 5.387564 26 C 11.821604 10.041541 9.746352 3.742174 4.826969 27 C 13.057443 11.341235 10.977087 4.877123 3.506036 28 C 13.241720 11.693384 11.178227 5.071625 2.591407 29 C 12.212087 10.805459 10.180841 4.217512 3.507910 30 C 10.884263 9.434221 8.843463 2.833376 4.829401 31 C 14.601941 13.098166 12.545887 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209136 33 H 2.146849 3.227252 2.130206 7.348903 14.522732 34 H 5.891916 4.292578 4.494132 4.143778 11.261425 35 H 7.545163 7.054343 6.641089 5.534024 11.012402 36 H 6.065608 4.910972 4.057118 2.556404 9.688551 37 H 10.036434 8.012956 8.054079 3.344586 7.738188 38 H 11.858618 9.955060 9.802347 4.101970 5.627791 39 H 13.965195 12.178638 11.883588 5.842835 3.485909 40 H 12.534157 11.280832 10.550571 4.846628 3.489213 41 H 10.109402 8.807072 8.109406 2.452045 5.647630 42 H 3.933077 3.308094 2.067046 4.951128 12.110990 43 H 4.152173 2.771941 2.082400 5.052835 12.335034 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610769 1.516144 0.000000 15 C 4.745277 4.148142 2.689211 1.559068 0.000000 16 C 5.149745 5.060937 3.900204 2.590423 1.483216 17 C 5.901268 5.761780 4.990851 3.821353 2.454761 18 C 6.482989 5.909521 5.304305 4.364450 2.818431 19 C 5.934564 4.986822 4.492690 3.866261 2.424448 20 C 4.979189 3.930340 3.169306 2.667261 1.473139 21 C 5.513116 4.808524 2.595698 1.470995 1.576550 22 C 6.628352 6.181034 3.869446 2.619280 2.688815 23 C 8.499574 8.397461 6.063952 4.791382 4.901578 24 C 8.811912 8.385905 6.018197 4.834594 4.749610 25 C 10.215440 9.658276 7.290316 6.184933 5.985379 26 C 11.294868 10.883309 8.485629 7.339868 7.199685 27 C 12.588263 12.073456 9.681040 8.584642 8.373846 28 C 12.909648 12.179284 9.843973 8.843319 8.524166 29 C 11.984771 11.104877 8.840718 7.917749 7.532764 30 C 10.620405 9.802187 7.516737 6.550374 6.205329 31 C 14.307136 13.514990 11.199287 10.235779 9.880962 32 H 1.080485 3.134299 4.463471 4.898274 5.531675 33 H 3.148315 1.079842 2.883102 4.049060 4.420969 34 H 5.199406 5.468763 4.173129 2.767750 2.221615 35 H 7.550252 6.961058 6.335666 5.358981 3.802494 36 H 5.990910 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004137 5.731685 5.879485 38 H 11.217456 11.002313 8.604411 7.405419 7.370680 39 H 13.435946 13.014326 10.604733 9.483077 9.309735 40 H 12.417725 11.380672 9.210490 8.390045 7.932102 41 H 9.948840 8.986723 6.786658 5.913580 5.501567 42 H 4.146602 2.668468 1.085590 2.172690 2.892507 43 H 3.888873 3.185801 1.093172 2.118527 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061694 3.635574 2.647831 22 C 3.126720 4.172561 4.688120 4.609438 3.885940 23 C 4.788985 5.656707 6.388796 6.668643 6.161769 24 C 4.881499 5.633273 6.062123 6.221289 5.788949 25 C 6.133656 6.713290 6.954223 7.133646 6.847721 26 C 7.192532 7.748844 8.099844 8.398735 8.144042 27 C 8.398796 8.854463 9.072052 9.367136 9.201471 28 C 8.691169 9.058965 9.053592 9.246746 9.154684 29 C 7.844322 8.196999 8.049662 8.119219 8.028301 30 C 6.538642 6.990746 6.940372 6.985993 6.796478 31 C 10.052845 10.349857 10.260957 10.456599 10.431970 32 H 5.707299 6.396450 7.105512 6.703254 5.843665 33 H 5.499239 6.099093 5.993745 4.899119 3.900048 34 H 1.081341 2.107253 3.397016 3.836311 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376971 3.700227 2.720747 37 H 5.620603 6.437062 7.257031 7.639035 7.172955 38 H 7.232965 7.853172 8.386923 8.761658 8.454693 39 H 9.252357 9.702894 9.991414 10.350697 10.192299 40 H 8.343448 8.616074 8.291171 8.269892 8.245909 41 H 5.998915 6.436957 6.242977 6.144008 5.941669 42 H 4.295638 5.226571 5.241828 4.225630 2.928672 43 H 4.685115 5.877658 6.282936 5.519404 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101419 4.727603 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472914 5.509850 4.953686 3.761356 2.419432 30 C 5.114794 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625726 5.704826 4.230439 32 H 6.346467 7.349429 9.047314 9.483746 10.918719 33 H 5.014459 6.460416 8.787082 8.611532 9.788016 34 H 2.965862 3.099626 4.347835 4.738511 6.080137 35 H 4.882070 5.318202 6.780129 6.366887 7.077242 36 H 1.084846 2.122313 4.471730 3.899888 4.927737 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306634 4.853570 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926182 6.141512 5.894714 4.628747 3.402129 41 H 4.449033 3.719560 4.034855 2.670156 2.141784 42 H 2.762320 4.151344 6.480840 6.206919 7.346629 43 H 3.051539 4.062905 6.029332 6.066403 7.330784 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254926 13.654645 12.787392 11.411863 33 H 11.073931 12.193844 12.177018 11.026328 9.779105 34 H 6.997233 8.275411 8.737839 8.029956 6.705488 35 H 8.162090 9.020681 8.931301 7.955849 6.972227 36 H 6.257559 7.314512 7.289792 6.190083 4.902495 37 H 2.915355 4.251228 5.292357 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624323 9.729928 9.737907 8.631964 7.368859 43 H 8.451771 9.652888 9.877436 8.943499 7.634811 31 32 33 34 35 31 C 0.000000 32 H 15.066866 0.000000 33 H 13.464028 4.163097 0.000000 34 H 10.130272 5.620928 6.059271 0.000000 35 H 10.053620 8.144785 6.989106 4.186854 0.000000 36 H 8.603515 6.919807 4.897447 3.974546 5.127154 37 H 6.632547 9.730290 9.760055 5.053163 7.592918 38 H 4.580538 11.775565 11.293633 6.878004 8.504183 39 H 2.671745 14.059967 13.175710 9.049508 9.917617 40 H 2.673083 13.269108 11.201500 8.647849 8.139813 41 H 4.596757 10.792085 8.889398 6.311593 6.322206 42 H 11.039097 5.196736 2.577365 4.781784 6.217928 43 H 11.230171 4.791359 3.556576 4.774095 7.295312 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621725 2.248047 0.000000 39 H 8.318567 4.700131 2.453234 0.000000 40 H 6.499422 6.335961 4.949131 4.294179 0.000000 41 H 4.083118 4.785245 4.287364 4.948671 2.478736 42 H 2.504246 7.485125 8.874409 10.706410 8.879172 43 H 3.185298 6.905720 8.515514 10.536032 9.359194 41 42 43 41 H 0.000000 42 H 6.531286 0.000000 43 H 6.982042 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185733 0.0636831 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3569792802 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000017 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3339 3232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2116. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1772 1239. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 3 cycles NFock= 3 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 -0.000000822 0.000000111 -0.000000226 2 9 0.000000249 0.000001357 -0.000000255 3 9 0.000000901 -0.000000232 0.000000390 4 8 -0.000000465 -0.000000110 -0.000000176 5 1 -0.000000484 -0.000000119 -0.000000011 6 7 0.000000494 -0.000000462 0.000000086 7 7 -0.000000248 -0.000000180 0.000000120 8 7 0.000000218 -0.000000641 0.000000004 9 7 -0.000000174 -0.000000071 0.000000050 10 7 -0.000000104 -0.000000001 -0.000000115 11 6 -0.000000071 -0.000000393 0.000000073 12 6 0.000000488 -0.000000724 0.000000618 13 6 0.000000053 -0.000000665 0.000000152 14 6 -0.000000027 -0.000000306 0.000000040 15 6 0.000000211 0.000000177 0.000000005 16 6 0.000000203 0.000000627 -0.000000112 17 6 0.000000708 0.000001056 -0.000000036 18 6 0.000000861 0.000000737 0.000000111 19 6 0.000001154 0.000000625 0.000000163 20 6 0.000000842 -0.000000024 0.000000189 21 6 0.000000089 -0.000000242 0.000000065 22 6 -0.000000243 -0.000000118 -0.000000075 23 6 -0.000000778 0.000000195 -0.000000240 24 6 -0.000000532 0.000000011 -0.000000213 25 6 -0.000000375 0.000000066 -0.000000123 26 6 -0.000000731 0.000000173 -0.000000258 27 6 -0.000000647 0.000000266 -0.000000187 28 6 -0.000000267 0.000000026 -0.000000055 29 6 0.000000040 -0.000000117 0.000000140 30 6 0.000000013 -0.000000133 0.000000019 31 6 -0.000000142 0.000000013 -0.000000097 32 1 -0.000000234 -0.000000146 -0.000000062 33 1 0.000000819 -0.000000855 0.000000395 34 1 -0.000000191 0.000000703 -0.000000215 35 1 0.000001152 0.000001175 0.000000043 36 1 0.000000309 -0.000000444 0.000000207 37 1 -0.000001149 0.000000310 -0.000000439 38 1 -0.000001075 0.000000276 -0.000000382 39 1 -0.000000930 0.000000278 -0.000000357 40 1 0.000000409 -0.000000214 0.000000157 41 1 0.000000277 -0.000000184 0.000000122 42 1 0.000000419 -0.000000849 0.000000323 43 1 -0.000000219 -0.000000954 0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001357 RMS 0.000000461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000053 Search for a local minimum. Step number 43 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 43 DE= 3.55D-11 DEPred=-2.39D-12 R=-1.48D+01 Trust test=-1.48D+01 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00073 0.00242 0.00289 0.00847 0.01120 Eigenvalues --- 0.01315 0.01503 0.01558 0.01674 0.01811 Eigenvalues --- 0.01893 0.01920 0.01972 0.02082 0.02103 Eigenvalues --- 0.02121 0.02170 0.02193 0.02204 0.02221 Eigenvalues --- 0.02230 0.02235 0.02252 0.02366 0.02386 Eigenvalues --- 0.02460 0.02509 0.02542 0.02574 0.02611 Eigenvalues --- 0.02857 0.03764 0.04163 0.05282 0.05688 Eigenvalues --- 0.05796 0.05882 0.06557 0.06623 0.07469 Eigenvalues --- 0.08261 0.08544 0.09279 0.10507 0.12387 Eigenvalues --- 0.13083 0.14479 0.15806 0.15950 0.15983 Eigenvalues --- 0.15997 0.16001 0.16006 0.16017 0.16072 Eigenvalues --- 0.16811 0.17771 0.18174 0.19616 0.21011 Eigenvalues --- 0.22027 0.22529 0.22764 0.22940 0.23779 Eigenvalues --- 0.23933 0.24135 0.24364 0.24497 0.24995 Eigenvalues --- 0.25111 0.25663 0.25886 0.26686 0.27909 Eigenvalues --- 0.29186 0.30020 0.30768 0.31935 0.32701 Eigenvalues --- 0.33341 0.34248 0.34375 0.35005 0.35067 Eigenvalues --- 0.35217 0.35330 0.35362 0.35419 0.35472 Eigenvalues --- 0.35490 0.35630 0.35670 0.35742 0.35867 Eigenvalues --- 0.36043 0.36242 0.36715 0.41275 0.42503 Eigenvalues --- 0.42746 0.44109 0.44589 0.46092 0.46570 Eigenvalues --- 0.46896 0.47733 0.48448 0.49048 0.49608 Eigenvalues --- 0.50152 0.51277 0.51861 0.52824 0.53721 Eigenvalues --- 0.54635 0.56387 0.57461 0.58744 0.61003 Eigenvalues --- 0.64956 0.67584 1.34417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-5.30960743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.32110387D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 -0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 0.00000 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2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78647 0.00000 0.00000 0.00000 0.00000 2.78647 R37 2.64364 -0.00000 0.00000 0.00000 0.00000 2.64364 R38 2.64221 -0.00000 0.00000 0.00000 0.00000 2.64221 R39 2.61418 0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R41 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R44 2.71040 -0.00000 0.00000 -0.00000 -0.00000 2.71040 R45 2.61604 0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R47 2.04585 0.00000 0.00000 -0.00000 -0.00000 2.04585 A1 1.55224 0.00000 0.00000 0.00000 0.00000 1.55224 A2 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87114 A3 1.79634 -0.00000 0.00000 -0.00000 -0.00000 1.79634 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.90655 0.00000 0.00000 -0.00000 -0.00000 1.90655 A6 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A7 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28237 A8 1.95571 -0.00000 0.00000 -0.00000 -0.00000 1.95571 A9 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A10 2.15801 -0.00000 0.00000 0.00000 0.00000 2.15801 A11 2.12562 0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 0.00000 0.00000 0.00000 0.00000 1.92730 A13 2.21085 -0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 -0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 -0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A22 2.01142 -0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 -0.00000 0.00000 0.00000 0.00000 2.00319 A24 2.12862 0.00000 0.00000 0.00000 0.00000 2.12862 A25 2.10606 0.00000 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0.00000 3.14116 D97 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 -0.00201 0.00000 0.00000 -0.00000 -0.00000 -0.00201 D101 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D103 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D104 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D105 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D106 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D108 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.271236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681414 5.296117 7.291159 2 9 0 -1.137529 7.905022 3.756170 3 9 0 3.818371 9.714331 3.895164 4 8 0 3.133398 5.687214 4.876692 5 1 0 3.391129 5.429060 3.965704 6 7 0 5.358892 7.366270 0.981240 7 7 0 4.540754 5.973112 2.545019 8 7 0 5.011672 7.104860 3.122667 9 7 0 2.004559 7.550148 8.468188 10 7 0 -0.402295 9.353937 15.460008 11 6 0 4.769099 6.181566 1.262291 12 6 0 5.489077 7.920787 2.171430 13 6 0 4.924414 7.275523 4.563111 14 6 0 3.515682 7.001718 5.052188 15 6 0 2.372621 8.051830 4.905987 16 6 0 1.032759 7.532439 4.538659 17 6 0 0.076649 8.366360 4.096399 18 6 0 0.271843 9.798998 4.214833 19 6 0 1.548661 10.216408 4.189303 20 6 0 2.585995 9.405627 4.365759 21 6 0 3.013411 7.630601 6.283471 22 6 0 2.262715 6.939581 7.351502 23 6 0 1.047679 5.495986 8.873061 24 6 0 1.313267 6.747710 9.348483 25 6 0 0.937743 7.291091 10.666804 26 6 0 0.270474 6.511193 11.617376 27 6 0 -0.076401 7.036776 12.849099 28 6 0 0.242462 8.363446 13.153798 29 6 0 0.909723 9.151788 12.212983 30 6 0 1.251827 8.616339 10.983074 31 6 0 -0.114427 8.912089 14.430036 32 1 0 4.500505 5.453331 0.510641 33 1 0 5.907984 8.892218 2.387989 34 1 0 0.829463 6.475481 4.642624 35 1 0 -0.577643 10.416239 4.500433 36 1 0 3.614132 8.436791 6.691006 37 1 0 0.524823 4.685870 9.358440 38 1 0 0.017913 5.479842 11.399608 39 1 0 -0.593085 6.425001 13.579451 40 1 0 1.156601 10.180316 12.449769 41 1 0 1.768564 9.220227 10.247983 42 1 0 5.254263 8.281102 4.805011 43 1 0 5.585841 6.551654 5.046385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220054 0.000000 3 F 5.968248 5.277676 0.000000 4 O 2.844444 4.941160 4.201221 0.000000 5 H 3.741583 5.165562 4.307094 0.981310 0.000000 6 N 7.591077 7.084770 4.046918 4.790261 4.065944 7 N 5.582113 6.118991 4.042455 2.738446 1.906824 8 N 5.633692 6.233318 2.971541 2.935002 2.478946 9 N 2.563294 5.674660 5.374584 4.200433 5.166619 10 N 9.356166 11.816080 12.316231 11.745321 12.724534 11 C 6.831183 6.639125 4.507363 3.997974 3.126261 12 C 6.899189 6.813483 2.996551 4.225697 3.718805 13 C 4.677322 6.147729 2.759940 2.414290 2.473314 14 C 3.359554 4.914060 2.964556 1.380167 1.915520 15 C 3.709550 3.696591 2.424019 2.484159 2.966549 16 C 3.605293 2.336933 3.596439 2.816346 3.211602 17 C 4.712552 1.342690 3.982211 4.138888 4.430642 18 C 5.632637 2.404962 3.561912 5.053050 5.374790 19 C 5.817937 3.570115 2.343115 4.847422 5.134529 20 C 5.124870 4.060547 1.354810 3.793059 4.076931 21 C 2.870447 4.867531 3.270153 2.402119 3.218928 22 C 1.744284 5.041840 4.697401 2.907094 3.875386 23 C 1.715803 6.063098 7.088767 4.511956 5.438601 24 C 2.544649 6.214478 6.694407 4.943120 5.918670 25 C 3.990984 7.241583 7.747595 6.396774 7.375026 26 C 4.709917 8.107021 9.081863 7.369674 8.334122 27 C 6.083626 9.195717 10.124797 8.699620 9.670741 28 C 6.771235 9.509465 10.016702 9.166799 10.146220 29 C 6.299688 8.789958 8.829655 8.412441 9.382627 30 C 4.983840 7.644811 7.617822 7.029081 7.998678 31 C 8.201456 10.769974 11.273599 10.593138 11.572496 32 H 7.344890 6.952098 5.484197 4.581057 3.628879 33 H 7.405194 7.244703 2.704427 4.915691 4.562588 34 H 3.021829 2.588136 4.470170 2.446276 2.848745 35 H 6.253569 2.678359 4.492657 6.023045 6.396017 36 H 3.736230 5.610198 3.080675 3.329115 4.064904 37 H 2.446172 6.671715 8.122824 5.281421 6.152206 38 H 4.436254 8.101770 9.417593 7.231713 8.163583 39 H 6.781618 9.949056 11.138494 9.495736 10.454185 40 H 7.123348 9.274624 8.971256 9.024809 9.977319 41 H 4.914167 7.233172 6.693591 6.572344 7.514831 42 H 5.277908 6.488182 2.223454 3.351337 3.508539 43 H 4.675461 6.978535 3.801549 2.605864 2.691626 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355099 0.000000 9 N 8.206080 6.633495 6.149439 0.000000 10 N 15.709132 14.235893 13.659406 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838408 15.439638 12 C 1.319465 2.198255 1.341084 7.206136 14.606454 13 C 3.609266 2.432317 1.453141 4.883707 12.305934 14 C 4.483630 2.897361 2.443701 3.775357 11.366890 15 C 4.979101 3.820476 3.322886 3.616134 10.990132 16 C 5.603416 4.325752 4.244950 4.047950 11.164815 17 C 6.213411 5.297419 5.185941 4.847223 11.416493 18 C 6.500181 5.970701 5.560322 5.113771 11.274152 19 C 5.738712 5.446270 4.776180 5.062178 11.470784 20 C 4.827308 4.349521 3.566891 4.539910 11.489774 21 C 5.803861 4.365326 3.776258 2.407747 9.942121 22 C 7.095675 5.406089 5.046496 1.298624 8.870134 23 C 9.185061 7.243848 7.167198 2.301982 7.770077 24 C 9.314529 7.569927 7.250278 1.377212 6.861947 25 C 10.647176 8.982324 8.575872 2.457462 5.387564 26 C 11.821613 10.041538 9.746357 3.742174 4.826969 27 C 13.057452 11.341233 10.977094 4.877123 3.506036 28 C 13.241728 11.693382 11.178237 5.071625 2.591407 29 C 12.212094 10.805457 10.180852 4.217513 3.507909 30 C 10.884270 9.434218 8.843472 2.833377 4.829400 31 C 14.601948 13.098165 12.545898 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599356 16.209125 33 H 2.146849 3.227252 2.130206 7.348925 14.522758 34 H 5.891941 4.292551 4.494135 4.143754 11.261373 35 H 7.545162 7.054290 6.641077 5.534015 11.012335 36 H 6.065610 4.910962 4.057117 2.556411 9.688563 37 H 10.036445 8.012952 8.054078 3.344586 7.738187 38 H 11.858628 9.955056 9.802349 4.101969 5.627791 39 H 13.965204 12.178636 11.883595 5.842835 3.485909 40 H 12.534163 11.280830 10.550584 4.846628 3.489212 41 H 10.109408 8.807068 8.109417 2.452046 5.647629 42 H 3.933076 3.308093 2.067045 4.951135 12.111011 43 H 4.152168 2.771958 2.082401 5.052851 12.335077 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480844 2.540738 0.000000 14 C 4.075172 3.610782 1.516144 0.000000 15 C 4.745262 4.148165 2.689212 1.559069 0.000000 16 C 5.149726 5.060964 3.900203 2.590421 1.483215 17 C 5.901235 5.761807 4.990848 3.821351 2.454761 18 C 6.482949 5.909543 5.304303 4.364450 2.818432 19 C 5.934524 4.986840 4.492688 3.866261 2.424448 20 C 4.979159 3.930358 3.169305 2.667260 1.473140 21 C 5.513110 4.808535 2.595698 1.470995 1.576549 22 C 6.628351 6.181045 3.869447 2.619280 2.688814 23 C 8.499576 8.397471 6.063950 4.791381 4.901579 24 C 8.811912 8.385916 6.018202 4.834594 4.749603 25 C 10.215439 9.658289 7.290327 6.184935 5.985366 26 C 11.294869 10.883321 8.485636 7.339869 7.199675 27 C 12.588263 12.073469 9.681051 8.584644 8.373833 28 C 12.909646 12.179299 9.843990 8.843322 8.524146 29 C 11.984768 11.104893 8.840739 7.917753 7.532740 30 C 10.620402 9.802202 7.516756 6.550378 6.205307 31 C 14.307134 13.515006 11.199308 10.235783 9.880940 32 H 1.080485 3.134299 4.463473 4.898268 5.531650 33 H 3.148314 1.079842 2.883100 4.049081 4.421013 34 H 5.199401 5.468795 4.173130 2.767750 2.221615 35 H 7.550209 6.961080 6.335665 5.358983 3.802494 36 H 5.990904 4.920188 2.755598 2.180562 2.208129 37 H 9.262754 9.314592 7.004133 5.731683 5.879488 38 H 11.217458 11.002323 8.604412 7.405419 7.370677 39 H 13.435948 13.014339 10.604743 9.483078 9.309724 40 H 12.417721 11.380688 9.210516 8.390050 7.932074 41 H 9.948835 8.986739 6.786681 5.913585 5.501541 42 H 4.146600 2.668466 1.085590 2.172691 2.892511 43 H 3.888881 3.185789 1.093172 2.118525 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450716 0.000000 19 C 2.755340 2.366036 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641399 3.734862 4.061699 3.635579 2.647832 22 C 3.126717 4.172562 4.688126 4.609444 3.885942 23 C 4.788987 5.656716 6.388811 6.668654 6.161775 24 C 4.881484 5.633261 6.062118 6.221287 5.788946 25 C 6.133631 6.713263 6.954203 7.133633 6.847712 26 C 7.192514 7.748826 8.099833 8.398729 8.144036 27 C 8.398770 8.854433 9.072028 9.367121 9.201460 28 C 8.691131 9.058917 9.053549 9.246717 9.154665 29 C 7.844277 8.196941 8.049607 8.119181 8.028278 30 C 6.538602 6.990696 6.940327 6.985962 6.796458 31 C 10.052801 10.349801 10.260906 10.456564 10.431948 32 H 5.707266 6.396397 7.105451 6.703196 5.843622 33 H 5.499291 6.099152 5.993804 4.899175 3.900099 34 H 1.081341 2.107253 3.397015 3.836311 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387565 4.376977 3.700233 2.720750 37 H 5.620608 6.437075 7.257049 7.639049 7.172962 38 H 7.232958 7.853171 8.386928 8.761663 8.454694 39 H 9.252335 9.702870 9.991397 10.350687 10.192290 40 H 8.343395 8.616003 8.291101 8.269843 8.245879 41 H 5.998868 6.436898 6.242920 6.143968 5.941643 42 H 4.295641 5.226574 5.241834 4.225635 2.928677 43 H 4.685112 5.877654 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477073 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101420 4.727602 3.027534 2.508233 1.398955 27 C 7.280594 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796157 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114796 4.125740 3.772325 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704825 4.230439 32 H 6.346457 7.349423 9.047314 9.483741 10.918712 33 H 5.014480 6.460436 8.787099 8.611551 9.788038 34 H 2.965857 3.099616 4.347829 4.738489 6.080106 35 H 4.882077 5.318212 6.780150 6.366885 7.077222 36 H 1.084846 2.122314 4.471730 3.899892 4.927744 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306634 4.853569 2.728392 2.737251 2.159563 39 H 8.227491 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141512 5.894714 4.628747 3.402129 41 H 4.449035 3.719561 4.034855 2.670156 2.141784 42 H 2.762320 4.151344 6.480837 6.206922 7.346638 43 H 3.051541 4.062908 6.029328 6.066414 7.330805 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781389 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931965 13.254920 13.654636 12.787381 11.411853 33 H 11.073951 12.193866 12.177043 11.026355 9.779131 34 H 6.997207 8.275378 8.737794 8.029906 6.705443 35 H 8.162081 9.020657 8.931251 7.955786 6.972176 36 H 6.257563 7.314519 7.289802 6.190095 4.902507 37 H 2.915355 4.251227 5.292356 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865241 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624329 9.729938 9.737924 8.631986 7.368877 43 H 8.451786 9.652911 9.877471 8.943540 7.634847 31 32 33 34 35 31 C 0.000000 32 H 15.066857 0.000000 33 H 13.464054 4.163096 0.000000 34 H 10.130223 5.620909 6.059321 0.000000 35 H 10.053560 8.144721 6.989164 4.186854 0.000000 36 H 8.603526 6.919797 4.897461 3.974542 5.127163 37 H 6.632546 9.730292 9.760070 5.053160 7.592943 38 H 4.580538 11.775565 11.293649 6.877989 8.504194 39 H 2.671744 14.059964 13.175730 9.049478 9.917600 40 H 2.673083 13.269093 11.201529 8.647793 8.139730 41 H 4.596757 10.792072 8.889426 6.311544 6.322141 42 H 11.039117 5.196734 2.577364 4.781787 6.217934 43 H 11.230211 4.791371 3.556554 4.774092 7.295314 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621727 2.248048 0.000000 39 H 8.318572 4.700131 2.453234 0.000000 40 H 6.499437 6.335961 4.949131 4.294179 0.000000 41 H 4.083133 4.785245 4.287364 4.948671 2.478736 42 H 2.504246 7.485119 8.874408 10.706418 8.879199 43 H 3.185303 6.905713 8.515518 10.536051 9.359244 41 42 43 41 H 0.000000 42 H 6.531309 0.000000 43 H 6.982085 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185749 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3577423346 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000034 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3420. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2466 1698. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2463. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2478 2421. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000840 0.000000056 -0.000000277 2 9 0.000000343 0.000001399 -0.000000250 3 9 0.000001006 -0.000000286 0.000000292 4 8 -0.000000493 -0.000000267 -0.000000242 5 1 -0.000000540 -0.000000090 0.000000039 6 7 0.000000394 -0.000000438 0.000000160 7 7 -0.000000079 -0.000000553 -0.000000175 8 7 0.000000240 -0.000000451 0.000000329 9 7 -0.000000169 -0.000000110 -0.000000090 10 7 -0.000000037 -0.000000054 -0.000000109 11 6 -0.000000123 -0.000000472 0.000000298 12 6 0.000000365 -0.000000552 0.000000200 13 6 0.000000031 -0.000000766 0.000000193 14 6 -0.000000078 0.000000213 0.000000022 15 6 0.000000447 -0.000000219 -0.000000143 16 6 0.000000040 0.000000733 -0.000000048 17 6 0.000000396 0.000000895 -0.000000098 18 6 0.000001049 0.000000958 0.000000063 19 6 0.000001033 0.000000659 0.000000123 20 6 0.000000819 0.000000067 0.000000411 21 6 0.000000153 -0.000000408 0.000000277 22 6 -0.000000235 0.000000064 -0.000000086 23 6 -0.000000879 0.000000230 -0.000000482 24 6 -0.000000410 0.000000101 -0.000000030 25 6 -0.000000447 0.000000096 -0.000000119 26 6 -0.000000689 0.000000170 -0.000000382 27 6 -0.000000718 0.000000212 -0.000000127 28 6 -0.000000265 -0.000000027 -0.000000020 29 6 0.000000132 0.000000030 0.000000079 30 6 -0.000000035 -0.000000207 -0.000000009 31 6 -0.000000217 0.000000116 -0.000000022 32 1 -0.000000124 -0.000000153 0.000000005 33 1 0.000000801 -0.000000735 0.000000503 34 1 -0.000000153 0.000000605 -0.000000242 35 1 0.000001152 0.000001119 0.000000076 36 1 0.000000321 -0.000000464 0.000000157 37 1 -0.000001187 0.000000265 -0.000000377 38 1 -0.000001069 0.000000261 -0.000000368 39 1 -0.000000913 0.000000267 -0.000000344 40 1 0.000000435 -0.000000242 0.000000176 41 1 0.000000305 -0.000000188 0.000000118 42 1 0.000000370 -0.000000829 0.000000338 43 1 -0.000000131 -0.000001007 0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001399 RMS 0.000000466 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 0.000000070 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 44 DE= 1.46D-11 DEPred=-2.27D-11 R=-6.41D-01 Trust test=-6.41D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00063 0.00282 0.00353 0.00800 0.01114 Eigenvalues --- 0.01325 0.01503 0.01583 0.01670 0.01813 Eigenvalues --- 0.01898 0.01919 0.01991 0.02084 0.02103 Eigenvalues --- 0.02121 0.02170 0.02195 0.02203 0.02214 Eigenvalues --- 0.02225 0.02234 0.02243 0.02366 0.02393 Eigenvalues --- 0.02467 0.02505 0.02547 0.02575 0.02619 Eigenvalues --- 0.02851 0.03765 0.04186 0.05229 0.05686 Eigenvalues --- 0.05789 0.05881 0.06570 0.06599 0.07472 Eigenvalues --- 0.08279 0.08429 0.09270 0.10419 0.12325 Eigenvalues --- 0.13114 0.14215 0.15800 0.15937 0.15984 Eigenvalues --- 0.15999 0.16001 0.16006 0.16019 0.16072 Eigenvalues --- 0.16680 0.17774 0.18240 0.19626 0.21034 Eigenvalues --- 0.22020 0.22541 0.22742 0.22925 0.23798 Eigenvalues --- 0.23878 0.24126 0.24339 0.24481 0.24996 Eigenvalues --- 0.25099 0.25499 0.25887 0.26678 0.27945 Eigenvalues --- 0.29001 0.29983 0.30769 0.31898 0.32693 Eigenvalues --- 0.33326 0.34200 0.34368 0.34983 0.35039 Eigenvalues --- 0.35215 0.35334 0.35361 0.35420 0.35471 Eigenvalues --- 0.35488 0.35624 0.35663 0.35747 0.35868 Eigenvalues --- 0.36045 0.36247 0.36678 0.41285 0.42533 Eigenvalues --- 0.42729 0.43233 0.44636 0.46095 0.46534 Eigenvalues --- 0.46867 0.47629 0.48429 0.48979 0.49529 Eigenvalues --- 0.50096 0.51274 0.51778 0.52836 0.53612 Eigenvalues --- 0.54606 0.56351 0.57314 0.58755 0.60922 Eigenvalues --- 0.64950 0.67532 1.34566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-8.53592849D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.31919374D-04 Quartic linear search produced a step of -0.65682. Iteration 1 RMS(Cart)= 0.00002254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 -0.00000 0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 -0.00000 0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 -0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 -0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 -0.00000 -0.00000 0.00000 -0.00000 2.04182 R17 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 0.00000 2.86510 R19 2.05147 -0.00000 -0.00000 -0.00000 -0.00000 2.05147 R20 2.06580 0.00000 0.00000 -0.00000 0.00000 2.06580 R21 2.94621 -0.00000 -0.00000 -0.00000 -0.00000 2.94621 R22 2.77978 -0.00000 -0.00000 -0.00000 -0.00000 2.77978 R23 2.80287 0.00000 0.00000 -0.00000 0.00000 2.80287 R24 2.78383 0.00000 -0.00000 -0.00000 -0.00000 2.78383 R25 2.97925 0.00000 0.00000 0.00000 0.00000 2.97925 R26 2.53897 0.00000 -0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.74146 0.00000 0.00000 -0.00000 0.00000 2.74146 R29 2.53896 0.00000 -0.00000 0.00000 0.00000 2.53896 R30 2.05640 -0.00000 -0.00000 0.00000 -0.00000 2.05640 R31 2.51026 0.00000 -0.00000 0.00000 0.00000 2.51026 R32 2.79126 -0.00000 -0.00000 -0.00000 -0.00000 2.79126 R33 2.05006 -0.00000 -0.00000 0.00000 -0.00000 2.05006 R34 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78647 0.00000 -0.00000 0.00000 -0.00000 2.78647 R37 2.64364 -0.00000 -0.00000 -0.00000 -0.00000 2.64364 R38 2.64221 -0.00000 -0.00000 -0.00000 -0.00000 2.64221 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R41 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R44 2.71040 -0.00000 0.00000 -0.00000 -0.00000 2.71040 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04831 -0.00000 -0.00000 -0.00000 -0.00000 2.04831 R47 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A1 1.55224 -0.00000 -0.00000 -0.00000 -0.00000 1.55224 A2 1.87114 0.00000 0.00000 0.00000 0.00000 1.87115 A3 1.79634 0.00000 0.00000 -0.00000 -0.00000 1.79634 A4 1.79499 0.00000 -0.00000 0.00000 -0.00000 1.79499 A5 1.90655 0.00000 0.00000 0.00000 0.00000 1.90655 A6 2.09413 -0.00000 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0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 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 0.000023 0.000004 NO Predicted change in Energy=-2.470356D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681387 5.296129 7.291147 2 9 0 -1.137531 7.905013 3.756147 3 9 0 3.818363 9.714338 3.895162 4 8 0 3.133400 5.687219 4.876695 5 1 0 3.391147 5.429056 3.965714 6 7 0 5.358890 7.366265 0.981247 7 7 0 4.540794 5.973095 2.545038 8 7 0 5.011679 7.104861 3.122677 9 7 0 2.004551 7.550152 8.468185 10 7 0 -0.402255 9.353922 15.460027 11 6 0 4.769133 6.181546 1.262308 12 6 0 5.489059 7.920795 2.171432 13 6 0 4.924412 7.275533 4.563118 14 6 0 3.515678 7.001725 5.052189 15 6 0 2.372615 8.051831 4.905977 16 6 0 1.032756 7.532435 4.538643 17 6 0 0.076645 8.366354 4.096382 18 6 0 0.271833 9.798992 4.214820 19 6 0 1.548649 10.216408 4.189294 20 6 0 2.585985 9.405629 4.365753 21 6 0 3.013399 7.630608 6.283467 22 6 0 2.262701 6.939588 7.351496 23 6 0 1.047656 5.495997 8.873050 24 6 0 1.313254 6.747716 9.348478 25 6 0 0.937739 7.291093 10.666803 26 6 0 0.270457 6.511200 11.617370 27 6 0 -0.076407 7.036778 12.849098 28 6 0 0.242480 8.363440 13.153807 29 6 0 0.909754 9.151778 12.212998 30 6 0 1.251846 8.616333 10.983084 31 6 0 -0.114397 8.912079 14.430051 32 1 0 4.500561 5.453296 0.510664 33 1 0 5.907937 8.892241 2.387984 34 1 0 0.829465 6.475476 4.642604 35 1 0 -0.577656 10.416230 4.500418 36 1 0 3.614113 8.436802 6.691003 37 1 0 0.524795 4.685881 9.358427 38 1 0 0.017877 5.479855 11.399593 39 1 0 -0.593101 6.425006 13.579444 40 1 0 1.156650 10.180300 12.449792 41 1 0 1.768594 9.220217 10.247997 42 1 0 5.254254 8.281115 4.805015 43 1 0 5.585840 6.551671 5.046400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220037 0.000000 3 F 5.968245 5.277676 0.000000 4 O 2.844446 4.941162 4.201223 0.000000 5 H 3.741585 5.165578 4.307102 0.981309 0.000000 6 N 7.591069 7.084758 4.046921 4.790252 4.065935 7 N 5.582118 6.119025 4.042480 2.738450 1.906826 8 N 5.633694 6.233322 2.971550 2.935000 2.478943 9 N 2.563294 5.674672 5.374584 4.200431 5.166618 10 N 9.356166 11.816123 12.316234 11.745318 12.724532 11 C 6.831181 6.639145 4.507383 3.997971 3.126257 12 C 6.899183 6.813462 2.996542 4.225688 3.718796 13 C 4.677328 6.147731 2.759942 2.414291 2.473312 14 C 3.359556 4.914062 2.964557 1.380167 1.915521 15 C 3.709544 3.696591 2.424019 2.484158 2.966555 16 C 3.605283 2.336933 3.596439 2.816347 3.211614 17 C 4.712536 1.342690 3.982211 4.138889 4.430657 18 C 5.632619 2.404963 3.561912 5.053051 5.374803 19 C 5.817925 3.570116 2.343115 4.847423 5.134542 20 C 5.124863 4.060547 1.354810 3.793059 4.076941 21 C 2.870447 4.867531 3.270153 2.402118 3.218929 22 C 1.744284 5.041840 4.697400 2.907093 3.875387 23 C 1.715803 6.063093 7.088766 4.511956 5.438601 24 C 2.544649 6.214487 6.694406 4.943120 5.918670 25 C 3.990984 7.241603 7.747596 6.396772 7.375025 26 C 4.709917 8.107032 9.081862 7.369673 8.334121 27 C 6.083627 9.195736 10.124798 8.699619 9.670740 28 C 6.771235 9.509500 10.016704 9.166796 10.146219 29 C 6.299688 8.790001 8.829659 8.412438 9.382626 30 C 4.983840 7.644849 7.617826 7.029078 7.998677 31 C 8.201456 10.770014 11.273602 10.593135 11.572495 32 H 7.344889 6.952133 5.484222 4.581056 3.628878 33 H 7.405184 7.244660 2.704394 4.915679 4.562576 34 H 3.021822 2.588137 4.470169 2.446276 2.848753 35 H 6.253548 2.678359 4.492657 6.023044 6.396030 36 H 3.736232 5.610196 3.080673 3.329115 4.064904 37 H 2.446171 6.671707 8.122822 5.281422 6.152206 38 H 4.436254 8.101767 9.417591 7.231713 8.163583 39 H 6.781618 9.949070 11.138494 9.495735 10.454184 40 H 7.123348 9.274678 8.971261 9.024805 9.977318 41 H 4.914167 7.233218 6.693596 6.572341 7.514830 42 H 5.277914 6.488181 2.223453 3.351337 3.508537 43 H 4.675471 6.978538 3.801551 2.605867 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633500 6.149436 0.000000 10 N 15.709126 14.235894 13.659399 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838409 15.439639 12 C 1.319465 2.198255 1.341084 7.206127 14.606443 13 C 3.609266 2.432315 1.453140 4.883703 12.305922 14 C 4.483624 2.897369 2.443701 3.775356 11.366888 15 C 4.979091 3.820495 3.322886 3.616141 10.990146 16 C 5.603402 4.325776 4.244951 4.047962 11.164842 17 C 6.213402 5.297451 5.185946 4.847233 11.416526 18 C 6.500177 5.970736 5.560329 5.113776 11.274181 19 C 5.738712 5.446303 4.776188 5.062181 11.470803 20 C 4.827306 4.349548 3.566898 4.539913 11.489786 21 C 5.803856 4.365334 3.776259 2.407746 9.942120 22 C 7.095669 5.406095 5.046495 1.298624 8.870134 23 C 9.185053 7.243851 7.167198 2.301982 7.770077 24 C 9.314522 7.569931 7.250276 1.377212 6.861947 25 C 10.647170 8.982327 8.575868 2.457462 5.387564 26 C 11.821607 10.041541 9.746355 3.742174 4.826969 27 C 13.057446 11.341235 10.977091 4.877123 3.506036 28 C 13.241722 11.693384 11.178231 5.071625 2.591407 29 C 12.212088 10.805459 10.180845 4.217512 3.507909 30 C 10.884265 9.434220 8.843466 2.833376 4.829400 31 C 14.601942 13.098167 12.545892 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599361 16.209131 33 H 2.146849 3.227252 2.130206 7.348909 14.522740 34 H 5.891921 4.292568 4.494132 4.143770 11.261404 35 H 7.545159 7.054324 6.641084 5.534019 11.012370 36 H 6.065608 4.910969 4.057118 2.556407 9.688556 37 H 10.036437 8.012955 8.054078 3.344586 7.738187 38 H 11.858621 9.955060 9.802349 4.101970 5.627791 39 H 13.965197 12.178638 11.883592 5.842835 3.485909 40 H 12.534158 11.280831 10.550576 4.846628 3.489212 41 H 10.109403 8.807070 8.109410 2.452045 5.647629 42 H 3.933077 3.308093 2.067046 4.951131 12.110999 43 H 4.152172 2.771946 2.082400 5.052842 12.335053 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075173 3.610773 1.516144 0.000000 15 C 4.745270 4.148148 2.689212 1.559068 0.000000 16 C 5.149736 5.060944 3.900203 2.590422 1.483215 17 C 5.901254 5.761787 4.990850 3.821352 2.454760 18 C 6.482973 5.909526 5.304304 4.364450 2.818431 19 C 5.934549 4.986826 4.492690 3.866262 2.424448 20 C 4.979178 3.930345 3.169306 2.667261 1.473139 21 C 5.513113 4.808527 2.595698 1.470995 1.576550 22 C 6.628351 6.181037 3.869447 2.619280 2.688815 23 C 8.499574 8.397464 6.063951 4.791381 4.901578 24 C 8.811912 8.385908 6.018199 4.834594 4.749608 25 C 10.215439 9.658280 7.290321 6.184934 5.985374 26 C 11.294868 10.883313 8.485633 7.339869 7.199680 27 C 12.588263 12.073460 9.681046 8.584643 8.373840 28 C 12.909646 12.179288 9.843981 8.843320 8.524157 29 C 11.984769 11.104882 8.840726 7.917750 7.532755 30 C 10.620404 9.802191 7.516744 6.550375 6.205321 31 C 14.307135 13.514995 11.199296 10.235780 9.880953 32 H 1.080485 3.134299 4.463472 4.898272 5.531665 33 H 3.148315 1.079842 2.883101 4.049066 4.420982 34 H 5.199402 5.468771 4.173129 2.767750 2.221615 35 H 7.550235 6.961063 6.335666 5.358981 3.802494 36 H 5.990907 4.920183 2.755598 2.180561 2.208130 37 H 9.262751 9.314584 7.004135 5.731684 5.879486 38 H 11.217457 11.002317 8.604413 7.405420 7.370678 39 H 13.435947 13.014330 10.604739 9.483078 9.309729 40 H 12.417723 11.380676 9.210500 8.390047 7.932092 41 H 9.948837 8.986727 6.786666 5.913581 5.501558 42 H 4.146601 2.668467 1.085590 2.172690 2.892510 43 H 3.888875 3.185797 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635576 2.647831 22 C 3.126719 4.172562 4.688121 4.609440 3.885940 23 C 4.788986 5.656710 6.388801 6.668647 6.161770 24 C 4.881493 5.633268 6.062119 6.221287 5.788946 25 C 6.133646 6.713278 6.954213 7.133639 6.847716 26 C 7.192523 7.748833 8.099835 8.398729 8.144037 27 C 8.398784 8.854447 9.072037 9.367126 9.201463 28 C 8.691153 9.058943 9.053571 9.246732 9.154674 29 C 7.844305 8.196976 8.049638 8.119202 8.028291 30 C 6.538628 6.990726 6.940354 6.985980 6.796469 31 C 10.052826 10.349832 10.260932 10.456581 10.431958 32 H 5.707285 6.396430 7.105489 6.703233 5.843649 33 H 5.499254 6.099110 5.993762 4.899135 3.900064 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376971 3.700228 2.720746 37 H 5.620606 6.437067 7.257037 7.639040 7.172957 38 H 7.232959 7.853166 8.386918 8.761655 8.454690 39 H 9.252345 9.702879 9.991400 10.350688 10.192292 40 H 8.343429 8.616047 8.291143 8.269872 8.245896 41 H 5.998899 6.436936 6.242956 6.143993 5.941659 42 H 4.295640 5.226573 5.241831 4.225633 2.928675 43 H 4.685114 5.877656 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540080 1.474534 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472914 5.509850 4.953686 3.761356 2.419432 30 C 5.114794 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346463 7.349426 9.047313 9.483744 10.918716 33 H 5.014464 6.460422 8.787087 8.611537 9.788023 34 H 2.965861 3.099623 4.347834 4.738504 6.080126 35 H 4.882072 5.318205 6.780136 6.366884 7.077231 36 H 1.084846 2.122314 4.471730 3.899890 4.927740 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306634 4.853570 2.728392 2.737251 2.159563 39 H 8.227491 6.870788 5.070038 4.651817 3.402507 40 H 6.926182 6.141512 5.894714 4.628747 3.402129 41 H 4.449033 3.719560 4.034855 2.670156 2.141784 42 H 2.762321 4.151344 6.480839 6.206920 7.346633 43 H 3.051540 4.062906 6.029330 6.066408 7.330793 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931967 13.254923 13.654642 12.787388 11.411859 33 H 11.073937 12.193851 12.177026 11.026336 9.779113 34 H 6.997222 8.275397 8.737821 8.029938 6.705473 35 H 8.162080 9.020665 8.931276 7.955822 6.972207 36 H 6.257561 7.314516 7.289796 6.190087 4.902499 37 H 2.915355 4.251228 5.292357 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624327 9.729933 9.737915 8.631973 7.368866 43 H 8.451780 9.652899 9.877451 8.943516 7.634825 31 32 33 34 35 31 C 0.000000 32 H 15.066862 0.000000 33 H 13.464036 4.163096 0.000000 34 H 10.130253 5.620919 6.059286 0.000000 35 H 10.053590 8.144761 6.989123 4.186854 0.000000 36 H 8.603519 6.919803 4.897450 3.974545 5.127156 37 H 6.632546 9.730290 9.760059 5.053163 7.592927 38 H 4.580538 11.775565 11.293639 6.877996 8.504179 39 H 2.671744 14.059965 13.175717 9.049495 9.917601 40 H 2.673083 13.269102 11.201508 8.647829 8.139780 41 H 4.596757 10.792080 8.889406 6.311577 6.322183 42 H 11.039106 5.196735 2.577365 4.781786 6.217931 43 H 11.230189 4.791362 3.556569 4.774093 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621727 2.248047 0.000000 39 H 8.318570 4.700131 2.453234 0.000000 40 H 6.499428 6.335961 4.949131 4.294179 0.000000 41 H 4.083123 4.785245 4.287364 4.948671 2.478736 42 H 2.504247 7.485122 8.874411 10.706415 8.879182 43 H 3.185301 6.905717 8.515519 10.536043 9.359214 41 42 43 41 H 0.000000 42 H 6.531294 0.000000 43 H 6.982057 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185740 0.0636832 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3573704268 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000017 0.000008 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2683. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2144 1807. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2683. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2104 372. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000742 0.000000132 -0.000000288 2 9 0.000000389 0.000001421 -0.000000224 3 9 0.000000950 -0.000000280 0.000000338 4 8 -0.000000471 -0.000000178 -0.000000076 5 1 -0.000000502 -0.000000110 -0.000000147 6 7 0.000000419 -0.000000617 0.000000216 7 7 -0.000000336 -0.000000373 -0.000000082 8 7 0.000000132 -0.000000655 0.000000333 9 7 -0.000000166 -0.000000112 -0.000000124 10 7 -0.000000106 0.000000023 -0.000000034 11 6 -0.000000006 -0.000000240 0.000000104 12 6 0.000000584 -0.000000604 0.000000177 13 6 0.000000067 -0.000000695 0.000000243 14 6 -0.000000036 -0.000000194 0.000000060 15 6 0.000000365 0.000000079 0.000000132 16 6 0.000000141 0.000000587 -0.000000103 17 6 0.000000400 0.000000996 -0.000000129 18 6 0.000001034 0.000000960 0.000000059 19 6 0.000001016 0.000000414 0.000000219 20 6 0.000000855 0.000000201 0.000000172 21 6 0.000000080 -0.000000273 0.000000120 22 6 -0.000000271 -0.000000030 -0.000000047 23 6 -0.000000874 0.000000151 -0.000000322 24 6 -0.000000455 0.000000110 -0.000000104 25 6 -0.000000412 0.000000051 -0.000000116 26 6 -0.000000734 0.000000165 -0.000000246 27 6 -0.000000659 0.000000170 -0.000000231 28 6 -0.000000246 0.000000038 -0.000000072 29 6 0.000000081 -0.000000090 0.000000046 30 6 -0.000000001 -0.000000079 0.000000029 31 6 -0.000000161 0.000000029 -0.000000070 32 1 -0.000000203 -0.000000132 0.000000009 33 1 0.000000857 -0.000000783 0.000000460 34 1 -0.000000190 0.000000636 -0.000000207 35 1 0.000001147 0.000001138 0.000000052 36 1 0.000000318 -0.000000490 0.000000184 37 1 -0.000001184 0.000000279 -0.000000393 38 1 -0.000001053 0.000000269 -0.000000376 39 1 -0.000000917 0.000000266 -0.000000334 40 1 0.000000406 -0.000000209 0.000000163 41 1 0.000000270 -0.000000194 0.000000120 42 1 0.000000385 -0.000000812 0.000000318 43 1 -0.000000172 -0.000000962 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001421 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000042 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 45 DE= -3.64D-11 DEPred=-2.47D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00087 0.00196 0.00293 0.00812 0.01117 Eigenvalues --- 0.01329 0.01499 0.01563 0.01675 0.01812 Eigenvalues --- 0.01896 0.01920 0.01995 0.02094 0.02105 Eigenvalues --- 0.02121 0.02170 0.02195 0.02206 0.02222 Eigenvalues --- 0.02233 0.02239 0.02266 0.02376 0.02388 Eigenvalues --- 0.02447 0.02502 0.02545 0.02573 0.02616 Eigenvalues --- 0.02847 0.03735 0.04225 0.05243 0.05692 Eigenvalues --- 0.05797 0.05892 0.06563 0.06626 0.07475 Eigenvalues --- 0.08279 0.08588 0.09279 0.10515 0.12278 Eigenvalues --- 0.13086 0.14478 0.15813 0.15964 0.15984 Eigenvalues --- 0.15998 0.16001 0.16006 0.16019 0.16074 Eigenvalues --- 0.16826 0.17770 0.18283 0.19657 0.21026 Eigenvalues --- 0.22025 0.22533 0.22720 0.22943 0.23787 Eigenvalues --- 0.23908 0.24136 0.24372 0.24495 0.24994 Eigenvalues --- 0.25119 0.25681 0.25895 0.26673 0.27947 Eigenvalues --- 0.29134 0.29978 0.30801 0.31913 0.32680 Eigenvalues --- 0.33327 0.34235 0.34375 0.35008 0.35074 Eigenvalues --- 0.35225 0.35340 0.35361 0.35426 0.35472 Eigenvalues --- 0.35489 0.35625 0.35674 0.35749 0.35870 Eigenvalues --- 0.36050 0.36264 0.36703 0.41305 0.42561 Eigenvalues --- 0.42744 0.43760 0.44469 0.46095 0.46509 Eigenvalues --- 0.46870 0.47617 0.48441 0.49096 0.49642 Eigenvalues --- 0.50217 0.51266 0.51853 0.52843 0.53661 Eigenvalues --- 0.54583 0.56382 0.57494 0.58765 0.60990 Eigenvalues --- 0.64944 0.67518 1.34603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.66026697D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46890 0.53110 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 0.00000 -0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 -0.00000 0.00000 0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 0.00000 -0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 0.00000 -0.00000 0.00000 0.00000 2.53428 R12 2.74604 0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 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0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14109 -0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 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 0.000020 0.000004 NO Predicted change in Energy=-1.114055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681375 5.296131 7.291142 2 9 0 -1.137529 7.905032 3.756145 3 9 0 3.818372 9.714335 3.895164 4 8 0 3.133392 5.687218 4.876692 5 1 0 3.391138 5.429056 3.965711 6 7 0 5.358896 7.366259 0.981250 7 7 0 4.540791 5.973091 2.545037 8 7 0 5.011679 7.104855 3.122678 9 7 0 2.004548 7.550152 8.468184 10 7 0 -0.402252 9.353919 15.460029 11 6 0 4.769133 6.181543 1.262309 12 6 0 5.489065 7.920788 2.171436 13 6 0 4.924411 7.275526 4.563120 14 6 0 3.515676 7.001722 5.052188 15 6 0 2.372617 8.051833 4.905977 16 6 0 1.032755 7.532444 4.538642 17 6 0 0.076648 8.366367 4.096381 18 6 0 0.271843 9.799004 4.214822 19 6 0 1.548661 10.216415 4.189297 20 6 0 2.585993 9.405631 4.365755 21 6 0 3.013398 7.630606 6.283467 22 6 0 2.262695 6.939588 7.351494 23 6 0 1.047645 5.495999 8.873046 24 6 0 1.313249 6.747716 9.348476 25 6 0 0.937736 7.291093 10.666802 26 6 0 0.270489 6.511187 11.617383 27 6 0 -0.076374 7.036765 12.849112 28 6 0 0.242480 8.363438 13.153807 29 6 0 0.909721 9.151788 12.212984 30 6 0 1.251812 8.616343 10.983070 31 6 0 -0.114396 8.912076 14.430052 32 1 0 4.500560 5.453295 0.510663 33 1 0 5.907946 8.892231 2.387989 34 1 0 0.829460 6.475485 4.642601 35 1 0 -0.577644 10.416245 4.500421 36 1 0 3.614115 8.436796 6.691004 37 1 0 0.524779 4.685886 9.358421 38 1 0 0.017938 5.479833 11.399619 39 1 0 -0.593041 6.424984 13.579470 40 1 0 1.156592 10.180318 12.449767 41 1 0 1.768535 9.220236 10.247973 42 1 0 5.254256 8.281107 4.805018 43 1 0 5.585836 6.551661 5.046401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220037 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844446 4.941163 4.201222 0.000000 5 H 3.741584 5.165578 4.307101 0.981309 0.000000 6 N 7.591069 7.084762 4.046921 4.790253 4.065936 7 N 5.582119 6.119027 4.042479 2.738451 1.906827 8 N 5.633694 6.233324 2.971549 2.935000 2.478944 9 N 2.563294 5.674671 5.374585 4.200431 5.166618 10 N 9.356166 11.816124 12.316236 11.745318 12.724532 11 C 6.831181 6.639148 4.507382 3.997971 3.126258 12 C 6.899183 6.813465 2.996542 4.225689 3.718797 13 C 4.677328 6.147732 2.759942 2.414291 2.473312 14 C 3.359556 4.914062 2.964557 1.380167 1.915521 15 C 3.709544 3.696591 2.424019 2.484158 2.966554 16 C 3.605283 2.336933 3.596439 2.816347 3.211613 17 C 4.712536 1.342690 3.982211 4.138890 4.430656 18 C 5.632619 2.404963 3.561912 5.053051 5.374803 19 C 5.817925 3.570116 2.343115 4.847423 5.134542 20 C 5.124863 4.060547 1.354810 3.793059 4.076940 21 C 2.870447 4.867531 3.270153 2.402118 3.218929 22 C 1.744284 5.041839 4.697401 2.907093 3.875386 23 C 1.715803 6.063093 7.088766 4.511956 5.438601 24 C 2.544649 6.214488 6.694407 4.943119 5.918670 25 C 3.990984 7.241604 7.747597 6.396772 7.375025 26 C 4.709917 8.107058 9.081867 7.369671 8.334120 27 C 6.083627 9.195759 10.124802 8.699618 9.670738 28 C 6.771235 9.509501 10.016706 9.166796 10.146219 29 C 6.299688 8.789981 8.829657 8.412439 9.382627 30 C 4.983840 7.644825 7.617823 7.029080 7.998677 31 C 8.201456 10.770015 11.273604 10.593135 11.572494 32 H 7.344890 6.952137 5.484222 4.581057 3.628878 33 H 7.405184 7.244663 2.704395 4.915680 4.562577 34 H 3.021822 2.588137 4.470169 2.446276 2.848752 35 H 6.253548 2.678360 4.492657 6.023045 6.396030 36 H 3.736232 5.610196 3.080674 3.329115 4.064904 37 H 2.446172 6.671706 8.122822 5.281422 6.152206 38 H 4.436254 8.101813 9.417598 7.231710 8.163580 39 H 6.781618 9.949106 11.138500 9.495733 10.454182 40 H 7.123348 9.274642 8.971257 9.024807 9.977319 41 H 4.914167 7.233173 6.693590 6.572344 7.514832 42 H 5.277914 6.488180 2.223453 3.351337 3.508538 43 H 4.675471 6.978539 3.801551 2.605867 2.691623 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633500 6.149436 0.000000 10 N 15.709127 14.235894 13.659398 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838409 15.439639 12 C 1.319465 2.198255 1.341084 7.206127 14.606443 13 C 3.609266 2.432316 1.453140 4.883702 12.305921 14 C 4.483624 2.897369 2.443701 3.775356 11.366888 15 C 4.979092 3.820495 3.322887 3.616141 10.990147 16 C 5.603405 4.325777 4.244952 4.047962 11.164843 17 C 6.213405 5.297453 5.185947 4.847233 11.416527 18 C 6.500180 5.970737 5.560330 5.113775 11.274182 19 C 5.738715 5.446304 4.776189 5.062180 11.470805 20 C 4.827307 4.349549 3.566898 4.539913 11.489787 21 C 5.803856 4.365334 3.776259 2.407746 9.942121 22 C 7.095669 5.406095 5.046495 1.298624 8.870134 23 C 9.185054 7.243851 7.167198 2.301982 7.770077 24 C 9.314523 7.569931 7.250276 1.377211 6.861947 25 C 10.647170 8.982327 8.575868 2.457462 5.387563 26 C 11.821606 10.041538 9.746350 3.742174 4.826969 27 C 13.057445 11.341233 10.977087 4.877123 3.506036 28 C 13.241723 11.693384 11.178230 5.071625 2.591407 29 C 12.212089 10.805461 10.180848 4.217513 3.507909 30 C 10.884266 9.434223 8.843470 2.833377 4.829400 31 C 14.601943 13.098166 12.545891 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599362 16.209132 33 H 2.146849 3.227252 2.130206 7.348909 14.522740 34 H 5.891923 4.292569 4.494133 4.143770 11.261405 35 H 7.545163 7.054326 6.641085 5.534017 11.012370 36 H 6.065608 4.910969 4.057118 2.556407 9.688556 37 H 10.036438 8.012955 8.054078 3.344586 7.738187 38 H 11.858619 9.955055 9.802341 4.101969 5.627791 39 H 13.965196 12.178635 11.883586 5.842834 3.485909 40 H 12.534160 11.280835 10.550581 4.846629 3.489213 41 H 10.109405 8.807075 8.109417 2.452046 5.647629 42 H 3.933077 3.308093 2.067046 4.951130 12.110998 43 H 4.152172 2.771946 2.082400 5.052842 12.335051 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075173 3.610773 1.516144 0.000000 15 C 4.745271 4.148149 2.689212 1.559068 0.000000 16 C 5.149739 5.060946 3.900204 2.590422 1.483216 17 C 5.901257 5.761789 4.990850 3.821352 2.454761 18 C 6.482976 5.909528 5.304304 4.364450 2.818431 19 C 5.934551 4.986828 4.492690 3.866262 2.424448 20 C 4.979179 3.930346 3.169306 2.667260 1.473139 21 C 5.513113 4.808527 2.595698 1.470995 1.576550 22 C 6.628352 6.181037 3.869447 2.619280 2.688815 23 C 8.499575 8.397464 6.063951 4.791381 4.901579 24 C 8.811912 8.385908 6.018198 4.834594 4.749608 25 C 10.215440 9.658280 7.290320 6.184933 5.985375 26 C 11.294868 10.883310 8.485625 7.339867 7.199688 27 C 12.588262 12.073457 9.681039 8.584641 8.373847 28 C 12.909647 12.179288 9.843980 8.843320 8.524158 29 C 11.984770 11.104884 8.840731 7.917751 7.532750 30 C 10.620405 9.802194 7.516750 6.550377 6.205315 31 C 14.307135 13.514995 11.199295 10.235780 9.880954 32 H 1.080485 3.134299 4.463472 4.898272 5.531666 33 H 3.148315 1.079842 2.883101 4.049067 4.420983 34 H 5.199404 5.468773 4.173129 2.767750 2.221615 35 H 7.550238 6.961065 6.335665 5.358981 3.802494 36 H 5.990907 4.920183 2.755597 2.180561 2.208130 37 H 9.262752 9.314585 7.004135 5.731684 5.879486 38 H 11.217455 11.002311 8.604400 7.405416 7.370690 39 H 13.435946 13.014326 10.604729 9.483075 9.309739 40 H 12.417725 11.380681 9.210509 8.390049 7.932083 41 H 9.948839 8.986732 6.786678 5.913585 5.501545 42 H 4.146601 2.668467 1.085590 2.172690 2.892509 43 H 3.888875 3.185797 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635575 2.647831 22 C 3.126719 4.172561 4.688120 4.609439 3.885940 23 C 4.788987 5.656711 6.388801 6.668647 6.161771 24 C 4.881494 5.633268 6.062120 6.221288 5.788947 25 C 6.133648 6.713280 6.954214 7.133640 6.847717 26 C 7.192538 7.748854 8.099856 8.398744 8.144046 27 C 8.398796 8.854465 9.072055 9.367140 9.201471 28 C 8.691154 9.058944 9.053572 9.246733 9.154675 29 C 7.844294 8.196959 8.049620 8.119189 8.028284 30 C 6.538615 6.990707 6.940332 6.985965 6.796461 31 C 10.052827 10.349833 10.260933 10.456582 10.431959 32 H 5.707288 6.396433 7.105493 6.703236 5.843651 33 H 5.499256 6.099113 5.993765 4.899137 3.900065 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376971 3.700228 2.720746 37 H 5.620606 6.437067 7.257036 7.639040 7.172957 38 H 7.232985 7.853203 8.386955 8.761681 8.454705 39 H 9.252365 9.702908 9.991430 10.350709 10.192304 40 H 8.343410 8.616018 8.291111 8.269848 8.245883 41 H 5.998873 6.436898 6.242914 6.143962 5.941641 42 H 4.295640 5.226573 5.241830 4.225632 2.928674 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796157 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346463 7.349427 9.047314 9.483745 10.918717 33 H 5.014465 6.460422 8.787086 8.611537 9.788022 34 H 2.965861 3.099623 4.347835 4.738505 6.080127 35 H 4.882071 5.318204 6.780135 6.366885 7.077232 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853569 2.728393 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141513 5.894713 4.628747 3.402129 41 H 4.449035 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151343 6.480838 6.206919 7.346631 43 H 3.051540 4.062906 6.029329 6.066407 7.330791 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931968 13.254924 13.654642 12.787388 11.411860 33 H 11.073934 12.193848 12.177026 11.026339 9.779116 34 H 6.997236 8.275409 8.737823 8.029928 6.705461 35 H 8.162105 9.020687 8.931277 7.955799 6.972180 36 H 6.257557 7.314512 7.289796 6.190091 4.902504 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624319 9.729926 9.737913 8.631978 7.368872 43 H 8.451766 9.652888 9.877450 8.943524 7.634835 31 32 33 34 35 31 C 0.000000 32 H 15.066863 0.000000 33 H 13.464036 4.163097 0.000000 34 H 10.130254 5.620921 6.059287 0.000000 35 H 10.053591 8.144765 6.989125 4.186854 0.000000 36 H 8.603519 6.919803 4.897450 3.974545 5.127155 37 H 6.632546 9.730291 9.760059 5.053163 7.592926 38 H 4.580538 11.775566 11.293632 6.878022 8.504223 39 H 2.671744 14.059967 13.175712 9.049514 9.917638 40 H 2.673083 13.269102 11.201514 8.647812 8.139739 41 H 4.596757 10.792080 8.889412 6.311554 6.322131 42 H 11.039104 5.196735 2.577365 4.781786 6.217930 43 H 11.230187 4.791362 3.556569 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621720 2.248050 0.000000 39 H 8.318564 4.700132 2.453234 0.000000 40 H 6.499434 6.335960 4.949131 4.294179 0.000000 41 H 4.083132 4.785244 4.287364 4.948671 2.478736 42 H 2.504246 7.485122 8.874397 10.706404 8.879192 43 H 3.185300 6.905717 8.515496 10.536025 9.359230 41 42 43 41 H 0.000000 42 H 6.531307 0.000000 43 H 6.982079 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185739 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3573270255 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000028 0.000020 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2406 1977. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2347 1827. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000805 0.000000095 -0.000000213 2 9 0.000000378 0.000001429 -0.000000235 3 9 0.000000976 -0.000000239 0.000000346 4 8 -0.000000469 -0.000000121 -0.000000114 5 1 -0.000000459 -0.000000134 -0.000000118 6 7 0.000000397 -0.000000416 0.000000297 7 7 -0.000000133 -0.000000336 0.000000144 8 7 0.000000175 -0.000000528 0.000000126 9 7 -0.000000154 -0.000000106 0.000000070 10 7 -0.000000093 0.000000014 -0.000000089 11 6 0.000000030 -0.000000341 -0.000000016 12 6 0.000000441 -0.000000717 0.000000350 13 6 0.000000104 -0.000000696 0.000000119 14 6 -0.000000104 -0.000000350 0.000000043 15 6 0.000000312 0.000000246 0.000000083 16 6 0.000000196 0.000000605 -0.000000119 17 6 0.000000532 0.000000934 -0.000000069 18 6 0.000000951 0.000000902 0.000000069 19 6 0.000001178 0.000000391 0.000000224 20 6 0.000000701 0.000000089 0.000000165 21 6 0.000000070 -0.000000150 0.000000014 22 6 -0.000000269 -0.000000086 -0.000000037 23 6 -0.000000822 0.000000211 -0.000000211 24 6 -0.000000545 -0.000000013 -0.000000213 25 6 -0.000000391 0.000000004 -0.000000143 26 6 -0.000000768 0.000000204 -0.000000331 27 6 -0.000000749 -0.000000033 -0.000000350 28 6 -0.000000207 0.000000001 -0.000000192 29 6 0.000000253 -0.000000040 -0.000000088 30 6 0.000000079 -0.000000143 0.000000001 31 6 -0.000000265 0.000000168 0.000000322 32 1 -0.000000221 -0.000000181 -0.000000050 33 1 0.000000775 -0.000000859 0.000000404 34 1 -0.000000194 0.000000683 -0.000000207 35 1 0.000001126 0.000001164 0.000000046 36 1 0.000000307 -0.000000464 0.000000220 37 1 -0.000001147 0.000000352 -0.000000442 38 1 -0.000001139 0.000000329 -0.000000395 39 1 -0.000001017 0.000000291 -0.000000318 40 1 0.000000472 -0.000000172 0.000000229 41 1 0.000000316 -0.000000212 0.000000169 42 1 0.000000414 -0.000000827 0.000000321 43 1 -0.000000230 -0.000000949 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001429 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000083 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 46 DE= 1.59D-11 DEPred=-1.11D-11 R=-1.43D+00 Trust test=-1.43D+00 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00027 0.00244 0.00439 0.00860 0.01117 Eigenvalues --- 0.01320 0.01537 0.01611 0.01682 0.01811 Eigenvalues --- 0.01896 0.01924 0.01989 0.02082 0.02104 Eigenvalues --- 0.02121 0.02170 0.02193 0.02200 0.02213 Eigenvalues --- 0.02227 0.02234 0.02242 0.02373 0.02404 Eigenvalues --- 0.02488 0.02540 0.02545 0.02592 0.02622 Eigenvalues --- 0.02898 0.03851 0.04359 0.05321 0.05688 Eigenvalues --- 0.05796 0.05905 0.06580 0.06597 0.07496 Eigenvalues --- 0.08286 0.08552 0.09269 0.10330 0.12345 Eigenvalues --- 0.13135 0.14241 0.15794 0.15946 0.15985 Eigenvalues --- 0.15997 0.16001 0.16008 0.16021 0.16073 Eigenvalues --- 0.16680 0.17816 0.18316 0.19720 0.21022 Eigenvalues --- 0.22023 0.22588 0.22742 0.22939 0.23796 Eigenvalues --- 0.23933 0.24165 0.24348 0.24481 0.24997 Eigenvalues --- 0.25087 0.25496 0.25885 0.26793 0.27991 Eigenvalues --- 0.29110 0.29976 0.30767 0.31906 0.32694 Eigenvalues --- 0.33321 0.34237 0.34370 0.35002 0.35082 Eigenvalues --- 0.35244 0.35334 0.35362 0.35422 0.35471 Eigenvalues --- 0.35488 0.35636 0.35659 0.35759 0.35874 Eigenvalues --- 0.36054 0.36252 0.36751 0.41257 0.42682 Eigenvalues --- 0.42734 0.43711 0.44921 0.46095 0.46555 Eigenvalues --- 0.46902 0.47797 0.48451 0.49047 0.49605 Eigenvalues --- 0.50068 0.51313 0.51824 0.52873 0.53805 Eigenvalues --- 0.54620 0.56426 0.57450 0.58772 0.60896 Eigenvalues --- 0.64952 0.67601 1.34561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.89700398D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.00671 1.00671 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 0.00000 0.00000 2.53732 R4 2.56022 0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 -0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49342 R11 2.53428 -0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R15 2.18665 -0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 0.00000 0.00000 -0.00000 0.00000 2.04182 R17 2.04061 -0.00000 -0.00000 0.00000 0.00000 2.04061 R18 2.86510 0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05147 0.00000 -0.00000 0.00000 0.00000 2.05147 R20 2.06580 -0.00000 -0.00000 0.00000 0.00000 2.06580 R21 2.94621 -0.00000 0.00000 -0.00000 -0.00000 2.94621 R22 2.77978 0.00000 0.00000 -0.00000 0.00000 2.77978 R23 2.80287 -0.00000 -0.00000 0.00000 0.00000 2.80287 R24 2.78383 -0.00000 -0.00000 0.00000 -0.00000 2.78383 R25 2.97925 0.00000 -0.00000 0.00000 0.00000 2.97925 R26 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74146 -0.00000 -0.00000 0.00000 0.00000 2.74146 R29 2.53896 0.00000 0.00000 -0.00000 0.00000 2.53896 R30 2.05640 0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51026 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14109 D111 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.978913D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681400 5.296122 7.291152 2 9 0 -1.137533 7.905022 3.756169 3 9 0 3.818366 9.714330 3.895156 4 8 0 3.133399 5.687214 4.876694 5 1 0 3.391130 5.429058 3.965707 6 7 0 5.358905 7.366265 0.981245 7 7 0 4.540759 5.973111 2.545023 8 7 0 5.011674 7.104861 3.122671 9 7 0 2.004554 7.550150 8.468185 10 7 0 -0.402279 9.353931 15.460015 11 6 0 4.769111 6.181562 1.262296 12 6 0 5.489084 7.920786 2.171434 13 6 0 4.924413 7.275526 4.563114 14 6 0 3.515680 7.001719 5.052188 15 6 0 2.372619 8.051827 4.905980 16 6 0 1.032757 7.532436 4.538652 17 6 0 0.076645 8.366358 4.096398 18 6 0 0.271839 9.798996 4.214838 19 6 0 1.548656 10.216408 4.189305 20 6 0 2.585991 9.405625 4.365755 21 6 0 3.013406 7.630603 6.283468 22 6 0 2.262708 6.939584 7.351498 23 6 0 1.047667 5.495991 8.873055 24 6 0 1.313260 6.747713 9.348479 25 6 0 0.937740 7.291093 10.666802 26 6 0 0.270475 6.511194 11.617376 27 6 0 -0.076395 7.036775 12.849101 28 6 0 0.242469 8.363445 13.153800 29 6 0 0.909727 9.151788 12.212984 30 6 0 1.251826 8.616340 10.983073 31 6 0 -0.114415 8.912086 14.430041 32 1 0 4.500522 5.453325 0.510646 33 1 0 5.907989 8.892217 2.387993 34 1 0 0.829463 6.475477 4.642611 35 1 0 -0.577647 10.416236 4.500442 36 1 0 3.614123 8.436795 6.691003 37 1 0 0.524808 4.685876 9.358433 38 1 0 0.017914 5.479843 11.399608 39 1 0 -0.593076 6.424999 13.579454 40 1 0 1.156606 10.180315 12.449770 41 1 0 1.768561 9.220228 10.247981 42 1 0 5.254258 8.281107 4.805013 43 1 0 5.585841 6.551660 5.046390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220043 0.000000 3 F 5.968247 5.277674 0.000000 4 O 2.844444 4.941165 4.201222 0.000000 5 H 3.741582 5.165568 4.307094 0.981309 0.000000 6 N 7.591079 7.084785 4.046919 4.790263 4.065947 7 N 5.582114 6.119000 4.042454 2.738447 1.906826 8 N 5.633693 6.233324 2.971540 2.935003 2.478949 9 N 2.563294 5.674658 5.374587 4.200432 5.166617 10 N 9.356166 11.816089 12.316237 11.745319 12.724531 11 C 6.831184 6.639139 4.507363 3.997976 3.126264 12 C 6.899191 6.813493 2.996552 4.225699 3.718808 13 C 4.677325 6.147732 2.759941 2.414291 2.473316 14 C 3.359555 4.914063 2.964557 1.380167 1.915520 15 C 3.709547 3.696591 2.424018 2.484158 2.966546 16 C 3.605287 2.336933 3.596438 2.816348 3.211602 17 C 4.712541 1.342690 3.982210 4.138891 4.430646 18 C 5.632623 2.404963 3.561911 5.053051 5.374793 19 C 5.817929 3.570116 2.343115 4.847424 5.134533 20 C 5.124866 4.060547 1.354810 3.793059 4.076932 21 C 2.870447 4.867529 3.270155 2.402118 3.218927 22 C 1.744284 5.041835 4.697403 2.907092 3.875384 23 C 1.715803 6.063089 7.088768 4.511955 5.438599 24 C 2.544649 6.214474 6.694409 4.943119 5.918668 25 C 3.990984 7.241583 7.747598 6.396772 7.375024 26 C 4.709917 8.107023 9.081866 7.369672 8.334119 27 C 6.083627 9.195721 10.124802 8.699619 9.670738 28 C 6.771235 9.509470 10.016707 9.166797 10.146218 29 C 6.299688 8.789962 8.829660 8.412440 9.382625 30 C 4.983840 7.644812 7.617827 7.029080 7.998676 31 C 8.201456 10.769981 11.273605 10.593136 11.572494 32 H 7.344891 6.952115 5.484196 4.581059 3.628882 33 H 7.405196 7.244711 2.704429 4.915692 4.562590 34 H 3.021828 2.588137 4.470168 2.446277 2.848742 35 H 6.253552 2.678360 4.492657 6.023045 6.396020 36 H 3.736231 5.610193 3.080677 3.329115 4.064904 37 H 2.446171 6.671704 8.122824 5.281420 6.152204 38 H 4.436254 8.101772 9.417596 7.231711 8.163580 39 H 6.781618 9.949061 11.138498 9.495734 10.454182 40 H 7.123348 9.274629 8.971261 9.024807 9.977317 41 H 4.914167 7.233172 6.693596 6.572343 7.514830 42 H 5.277910 6.488182 2.223456 3.351337 3.508541 43 H 4.675467 6.978539 3.801551 2.605865 2.691628 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355099 0.000000 9 N 8.206081 6.633494 6.149437 0.000000 10 N 15.709133 14.235891 13.659402 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838408 15.439638 12 C 1.319465 2.198255 1.341084 7.206136 14.606453 13 C 3.609266 2.432317 1.453141 4.883705 12.305928 14 C 4.483632 2.897361 2.443701 3.775356 11.366889 15 C 4.979101 3.820473 3.322883 3.616138 10.990140 16 C 5.603420 4.325753 4.244951 4.047955 11.164826 17 C 6.213424 5.297425 5.185946 4.847221 11.416500 18 C 6.500195 5.970708 5.560326 5.113763 11.274153 19 C 5.738725 5.446276 4.776184 5.062173 11.470786 20 C 4.827313 4.349522 3.566892 4.539910 11.489779 21 C 5.803862 4.365325 3.776258 2.407746 9.942121 22 C 7.095677 5.406089 5.046495 1.298624 8.870134 23 C 9.185062 7.243847 7.167198 2.301982 7.770077 24 C 9.314530 7.569926 7.250277 1.377211 6.861947 25 C 10.647177 8.982323 8.575870 2.457462 5.387564 26 C 11.821614 10.041537 9.746355 3.742174 4.826969 27 C 13.057453 11.341232 10.977092 4.877124 3.506035 28 C 13.241729 11.693380 11.178234 5.071625 2.591407 29 C 12.212095 10.805455 10.180849 4.217513 3.507910 30 C 10.884272 9.434216 8.843470 2.833377 4.829401 31 C 14.601949 13.098163 12.545895 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599358 16.209127 33 H 2.146850 3.227252 2.130205 7.348924 14.522755 34 H 5.891940 4.292548 4.494133 4.143763 11.261390 35 H 7.545178 7.054297 6.641082 5.534003 11.012333 36 H 6.065611 4.910962 4.057117 2.556409 9.688560 37 H 10.036447 8.012952 8.054079 3.344586 7.738187 38 H 11.858629 9.955055 9.802347 4.101969 5.627791 39 H 13.965205 12.178635 11.883592 5.842835 3.485909 40 H 12.534164 11.280828 10.550581 4.846628 3.489213 41 H 10.109409 8.807066 8.109415 2.452046 5.647630 42 H 3.933076 3.308093 2.067045 4.951131 12.111005 43 H 4.152167 2.771958 2.082401 5.052848 12.335067 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480844 2.540737 0.000000 14 C 4.075172 3.610783 1.516144 0.000000 15 C 4.745261 4.148165 2.689210 1.559067 0.000000 16 C 5.149729 5.060967 3.900204 2.590422 1.483216 17 C 5.901246 5.761815 4.990850 3.821352 2.454760 18 C 6.482961 5.909553 5.304304 4.364449 2.818431 19 C 5.934534 4.986849 4.492689 3.866261 2.424448 20 C 4.979162 3.930362 3.169304 2.667260 1.473139 21 C 5.513111 4.808536 2.595698 1.470995 1.576551 22 C 6.628351 6.181046 3.869447 2.619280 2.688815 23 C 8.499577 8.397472 6.063950 4.791381 4.901579 24 C 8.811912 8.385916 6.018201 4.834594 4.749606 25 C 10.215439 9.658288 7.290324 6.184934 5.985371 26 C 11.294869 10.883320 8.485632 7.339868 7.199680 27 C 12.588264 12.073468 9.681047 8.584643 8.373839 28 C 12.909646 12.179297 9.843986 8.843321 8.524153 29 C 11.984768 11.104892 8.840734 7.917752 7.532747 30 C 10.620403 9.802201 7.516752 6.550377 6.205313 31 C 14.307134 13.515004 11.199302 10.235781 9.880947 32 H 1.080485 3.134299 4.463473 4.898269 5.531649 33 H 3.148315 1.079842 2.883099 4.049081 4.421013 34 H 5.199398 5.468794 4.173130 2.767751 2.221615 35 H 7.550223 6.961090 6.335664 5.358980 3.802493 36 H 5.990904 4.920188 2.755598 2.180562 2.208130 37 H 9.262754 9.314592 7.004134 5.731683 5.879487 38 H 11.217459 11.002322 8.604409 7.405418 7.370681 39 H 13.435948 13.014337 10.604738 9.483077 9.309730 40 H 12.417721 11.380687 9.210511 8.390049 7.932082 41 H 9.948835 8.986738 6.786677 5.913584 5.501547 42 H 4.146600 2.668466 1.085590 2.172690 2.892509 43 H 3.888880 3.185787 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755341 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734859 4.061693 3.635574 2.647831 22 C 3.126717 4.172557 4.688116 4.609438 3.885940 23 C 4.788985 5.656707 6.388798 6.668646 6.161771 24 C 4.881487 5.633257 6.062109 6.221281 5.788945 25 C 6.133637 6.713263 6.954197 7.133629 6.847713 26 C 7.192520 7.748827 8.099828 8.398726 8.144038 27 C 8.398778 8.854436 9.072025 9.367120 9.201463 28 C 8.691140 9.058920 9.053547 9.246717 9.154669 29 C 7.844286 8.196945 8.049604 8.119180 8.028281 30 C 6.538609 6.990697 6.940322 6.985959 6.796460 31 C 10.052812 10.349807 10.260906 10.456564 10.431952 32 H 5.707270 6.396410 7.105466 6.703208 5.843626 33 H 5.499293 6.099159 5.993813 4.899182 3.900103 34 H 1.081341 2.107253 3.397016 3.836313 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387560 4.376968 3.700226 2.720747 37 H 5.620606 6.437065 7.257035 7.639040 7.172959 38 H 7.232964 7.853171 8.386923 8.761660 8.454695 39 H 9.252343 9.702873 9.991395 10.350686 10.192293 40 H 8.343404 8.616007 8.291100 8.269842 8.245883 41 H 5.998874 6.436898 6.242914 6.143964 5.941645 42 H 4.295641 5.226574 5.241831 4.225633 2.928675 43 H 4.685114 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540080 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509850 4.953686 3.761357 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346458 7.349424 9.047315 9.483743 10.918714 33 H 5.014480 6.460436 8.787099 8.611551 9.788036 34 H 2.965861 3.099621 4.347833 4.738498 6.080118 35 H 4.882068 5.318199 6.780132 6.366871 7.077211 36 H 1.084846 2.122314 4.471730 3.899891 4.927742 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141513 5.894714 4.628747 3.402129 41 H 4.449034 3.719561 4.034854 2.670156 2.141784 42 H 2.762319 4.151342 6.480836 6.206920 7.346634 43 H 3.051541 4.062908 6.029330 6.066412 7.330801 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931967 13.254922 13.654638 12.787382 11.411854 33 H 11.073949 12.193863 12.177040 11.026353 9.779129 34 H 6.997220 8.275392 8.737810 8.029921 6.705456 35 H 8.162071 9.020650 8.931245 7.955779 6.972166 36 H 6.257561 7.314517 7.289799 6.190093 4.902504 37 H 2.915355 4.251228 5.292357 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624325 9.729933 9.737918 8.631980 7.368872 43 H 8.451781 9.652904 9.877463 8.943533 7.634841 31 32 33 34 35 31 C 0.000000 32 H 15.066858 0.000000 33 H 13.464051 4.163097 0.000000 34 H 10.130239 5.620907 6.059320 0.000000 35 H 10.053556 8.144737 6.989173 4.186854 0.000000 36 H 8.603523 6.919798 4.897461 3.974545 5.127151 37 H 6.632546 9.730293 9.760070 5.053163 7.592924 38 H 4.580538 11.775566 11.293648 6.878001 8.504184 39 H 2.671745 14.059965 13.175728 9.049493 9.917593 40 H 2.673083 13.269095 11.201526 8.647808 8.139724 41 H 4.596757 10.792074 8.889424 6.311556 6.322130 42 H 11.039110 5.196734 2.577364 4.781787 6.217930 43 H 11.230202 4.791370 3.556552 4.774093 7.295312 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621725 2.248048 0.000000 39 H 8.318570 4.700131 2.453234 0.000000 40 H 6.499434 6.335961 4.949131 4.294179 0.000000 41 H 4.083131 4.785245 4.287364 4.948671 2.478736 42 H 2.504245 7.485119 8.874405 10.706413 8.879193 43 H 3.185303 6.905716 8.515514 10.536045 9.359236 41 42 43 41 H 0.000000 42 H 6.531304 0.000000 43 H 6.982079 1.777413 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185746 0.0636832 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3577174973 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1137. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1137. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2418 1970. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000754 0.000000182 -0.000000293 2 9 0.000000481 0.000001502 -0.000000210 3 9 0.000001025 -0.000000267 0.000000318 4 8 -0.000000579 -0.000000005 0.000000163 5 1 -0.000000379 -0.000000188 -0.000000395 6 7 0.000000239 -0.000000505 0.000000516 7 7 -0.000000085 -0.000000607 0.000000045 8 7 0.000000232 -0.000000552 0.000000323 9 7 -0.000000117 -0.000000121 -0.000000072 10 7 -0.000000126 0.000000122 0.000000132 11 6 0.000000097 -0.000000148 -0.000000015 12 6 0.000000431 -0.000000545 -0.000000067 13 6 0.000000046 -0.000000737 0.000000157 14 6 -0.000000015 -0.000000358 -0.000000032 15 6 0.000000255 0.000000189 0.000000299 16 6 0.000000255 0.000000521 -0.000000081 17 6 0.000000325 0.000000885 -0.000000172 18 6 0.000000970 0.000001038 0.000000030 19 6 0.000001118 0.000000204 0.000000266 20 6 0.000000769 0.000000272 0.000000160 21 6 0.000000029 -0.000000177 -0.000000049 22 6 -0.000000302 -0.000000055 -0.000000002 23 6 -0.000000959 0.000000115 -0.000000261 24 6 -0.000000447 0.000000046 -0.000000137 25 6 -0.000000424 -0.000000026 -0.000000149 26 6 -0.000000803 0.000000190 -0.000000157 27 6 -0.000000628 0.000000069 -0.000000360 28 6 -0.000000196 0.000000113 -0.000000140 29 6 0.000000097 -0.000000208 -0.000000067 30 6 0.000000050 0.000000071 0.000000096 31 6 -0.000000170 -0.000000070 -0.000000121 32 1 -0.000000170 -0.000000182 0.000000024 33 1 0.000000798 -0.000000822 0.000000420 34 1 -0.000000196 0.000000699 -0.000000186 35 1 0.000001109 0.000001155 0.000000061 36 1 0.000000319 -0.000000495 0.000000201 37 1 -0.000001171 0.000000333 -0.000000403 38 1 -0.000001062 0.000000291 -0.000000375 39 1 -0.000000924 0.000000259 -0.000000312 40 1 0.000000420 -0.000000169 0.000000180 41 1 0.000000246 -0.000000205 0.000000140 42 1 0.000000420 -0.000000847 0.000000305 43 1 -0.000000225 -0.000000967 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001502 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000060 Search for a local minimum. Step number 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 47 DE= 9.09D-12 DEPred=-7.98D-12 R=-1.14D+00 Trust test=-1.14D+00 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00056 0.00218 0.00366 0.00804 0.01110 Eigenvalues --- 0.01329 0.01472 0.01549 0.01668 0.01808 Eigenvalues --- 0.01883 0.01920 0.02016 0.02098 0.02105 Eigenvalues --- 0.02118 0.02164 0.02170 0.02196 0.02207 Eigenvalues --- 0.02224 0.02234 0.02242 0.02380 0.02390 Eigenvalues --- 0.02450 0.02488 0.02536 0.02580 0.02618 Eigenvalues --- 0.02815 0.03738 0.03820 0.05025 0.05682 Eigenvalues --- 0.05796 0.05888 0.06576 0.06597 0.07470 Eigenvalues --- 0.08272 0.08480 0.09248 0.10412 0.11970 Eigenvalues --- 0.13096 0.13583 0.15803 0.15901 0.15987 Eigenvalues --- 0.15997 0.16001 0.16007 0.16017 0.16074 Eigenvalues --- 0.16699 0.17762 0.18344 0.19524 0.21025 Eigenvalues --- 0.21930 0.22221 0.22753 0.22908 0.23645 Eigenvalues --- 0.23803 0.24121 0.24300 0.24489 0.24995 Eigenvalues --- 0.25063 0.25386 0.25877 0.26605 0.27929 Eigenvalues --- 0.28547 0.29956 0.30779 0.31886 0.32639 Eigenvalues --- 0.33302 0.33929 0.34366 0.34826 0.35024 Eigenvalues --- 0.35181 0.35334 0.35361 0.35423 0.35471 Eigenvalues --- 0.35489 0.35625 0.35643 0.35734 0.35869 Eigenvalues --- 0.36058 0.36245 0.36609 0.40262 0.41376 Eigenvalues --- 0.42650 0.42769 0.44673 0.46098 0.46551 Eigenvalues --- 0.46886 0.47632 0.48426 0.48942 0.49467 Eigenvalues --- 0.50079 0.51281 0.51830 0.52857 0.53608 Eigenvalues --- 0.54560 0.56300 0.57220 0.58762 0.60821 Eigenvalues --- 0.64945 0.67511 1.31637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-6.48093167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79548 0.20452 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 -0.00000 -0.00000 2.53731 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49342 0.00000 0.00000 -0.00000 -0.00000 2.49342 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 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-0.00000 -0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.035784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681349 5.296145 7.291131 2 9 0 -1.137535 7.905005 3.756130 3 9 0 3.818349 9.714339 3.895136 4 8 0 3.133404 5.687224 4.876693 5 1 0 3.391169 5.429058 3.965717 6 7 0 5.358897 7.366253 0.981257 7 7 0 4.540840 5.973077 2.545061 8 7 0 5.011690 7.104865 3.122688 9 7 0 2.004543 7.550157 8.468183 10 7 0 -0.402207 9.353903 15.460051 11 6 0 4.769175 6.181520 1.262330 12 6 0 5.489047 7.920802 2.171434 13 6 0 4.924410 7.275549 4.563127 14 6 0 3.515673 7.001732 5.052188 15 6 0 2.372608 8.051832 4.905967 16 6 0 1.032751 7.532432 4.538628 17 6 0 0.076637 8.366348 4.096368 18 6 0 0.271821 9.798988 4.214810 19 6 0 1.548636 10.216404 4.189285 20 6 0 2.585975 9.405630 4.365740 21 6 0 3.013384 7.630617 6.283462 22 6 0 2.262682 6.939597 7.351490 23 6 0 1.047618 5.496012 8.873034 24 6 0 1.313236 6.747723 9.348472 25 6 0 0.937733 7.291095 10.666802 26 6 0 0.270444 6.511204 11.617365 27 6 0 -0.076407 7.036777 12.849099 28 6 0 0.242502 8.363432 13.153818 29 6 0 0.909784 9.151768 12.213013 30 6 0 1.251862 8.616328 10.983093 31 6 0 -0.114361 8.912064 14.430069 32 1 0 4.500628 5.453252 0.510694 33 1 0 5.907894 8.892263 2.387976 34 1 0 0.829465 6.475471 4.642586 35 1 0 -0.577670 10.416221 4.500412 36 1 0 3.614094 8.436812 6.691002 37 1 0 0.524746 4.685902 9.358408 38 1 0 0.017848 5.479865 11.399581 39 1 0 -0.593107 6.425007 13.579443 40 1 0 1.156697 10.180283 12.449814 41 1 0 1.768617 9.220210 10.248009 42 1 0 5.254241 8.281136 4.805018 43 1 0 5.585840 6.551696 5.046420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220009 0.000000 3 F 5.968248 5.277670 0.000000 4 O 2.844453 4.941167 4.201221 0.000000 5 H 3.741594 5.165598 4.307098 0.981310 0.000000 6 N 7.591061 7.084758 4.046911 4.790238 4.065917 7 N 5.582124 6.119067 4.042492 2.738448 1.906821 8 N 5.633698 6.233333 2.971547 2.934995 2.478934 9 N 2.563294 5.674682 5.374601 4.200434 5.166623 10 N 9.356167 11.816166 12.316260 11.745320 12.724536 11 C 6.831178 6.639177 4.507389 3.997962 3.126245 12 C 6.899180 6.813450 2.996524 4.225678 3.718781 13 C 4.677337 6.147734 2.759942 2.414291 2.473308 14 C 3.359559 4.914063 2.964560 1.380167 1.915522 15 C 3.709536 3.696592 2.424020 2.484157 2.966560 16 C 3.605264 2.336934 3.596436 2.816349 3.211626 17 C 4.712511 1.342689 3.982209 4.138893 4.430673 18 C 5.632594 2.404962 3.561912 5.053053 5.374817 19 C 5.817905 3.570113 2.343116 4.847421 5.134549 20 C 5.124854 4.060545 1.354812 3.793059 4.076945 21 C 2.870448 4.867528 3.270163 2.402120 3.218932 22 C 1.744284 5.041835 4.697411 2.907097 3.875392 23 C 1.715803 6.063073 7.088773 4.511963 5.438609 24 C 2.544649 6.214489 6.694421 4.943123 5.918676 25 C 3.990983 7.241617 7.747614 6.396775 7.375030 26 C 4.709918 8.107041 9.081879 7.369677 8.334127 27 C 6.083627 9.195754 10.124816 8.699622 9.670745 28 C 6.771235 9.509532 10.016727 9.166798 10.146223 29 C 6.299687 8.790040 8.829683 8.412439 9.382629 30 C 4.983840 7.644881 7.617848 7.029080 7.998680 31 C 8.201456 10.770052 11.273626 10.593137 11.572498 32 H 7.344885 6.952181 5.484233 4.581047 3.628866 33 H 7.405179 7.244625 2.704356 4.915667 4.562561 34 H 3.021806 2.588138 4.470165 2.446278 2.848765 35 H 6.253516 2.678359 4.492659 6.023045 6.396044 36 H 3.736234 5.610194 3.080691 3.329116 4.064905 37 H 2.446173 6.671681 8.122828 5.281430 6.152217 38 H 4.436254 8.101763 9.417604 7.231718 8.163590 39 H 6.781618 9.949084 11.138512 9.495739 10.454190 40 H 7.123348 9.274726 8.971288 9.024805 9.977319 41 H 4.914166 7.233255 6.693621 6.572341 7.514832 42 H 5.277924 6.488177 2.223452 3.351338 3.508534 43 H 4.675488 6.978543 3.801550 2.605871 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248475 0.000000 8 N 2.185087 1.355101 0.000000 9 N 8.206070 6.633503 6.149434 0.000000 10 N 15.709123 14.235894 13.659391 7.611318 0.000000 11 C 1.352911 1.319464 2.091008 7.838411 15.439640 12 C 1.319464 2.198256 1.341085 7.206122 14.606436 13 C 3.609266 2.432314 1.453140 4.883697 12.305907 14 C 4.483618 2.897376 2.443700 3.775355 11.366886 15 C 4.979085 3.820515 3.322887 3.616149 10.990163 16 C 5.603396 4.325805 4.244956 4.047974 11.164870 17 C 6.213403 5.297491 5.185956 4.847242 11.416560 18 C 6.500185 5.970777 5.560340 5.113780 11.274212 19 C 5.738719 5.446337 4.776196 5.062183 11.470827 20 C 4.827305 4.349574 3.566902 4.539922 11.489806 21 C 5.803852 4.365342 3.776259 2.407746 9.942120 22 C 7.095664 5.406101 5.046495 1.298624 8.870134 23 C 9.185047 7.243856 7.167200 2.301982 7.770078 24 C 9.314517 7.569934 7.250275 1.377212 6.861947 25 C 10.647165 8.982329 8.575865 2.457462 5.387564 26 C 11.821601 10.041542 9.746352 3.742174 4.826969 27 C 13.057441 11.341236 10.977086 4.877123 3.506036 28 C 13.241718 11.693384 11.178224 5.071624 2.591408 29 C 12.212085 10.805459 10.180837 4.217512 3.507910 30 C 10.884261 9.434222 8.843460 2.833376 4.829401 31 C 14.601939 13.098166 12.545884 6.472142 1.157126 32 H 2.148867 2.100115 3.132335 8.599365 16.209137 33 H 2.146849 3.227253 2.130206 7.348900 14.522728 34 H 5.891908 4.292589 4.494133 4.143785 11.261436 35 H 7.545169 7.054366 6.641095 5.534018 11.012402 36 H 6.065610 4.910975 4.057119 2.556401 9.688547 37 H 10.036431 8.012960 8.054082 3.344586 7.738186 38 H 11.858615 9.955061 9.802348 4.101970 5.627791 39 H 13.965192 12.178639 11.883588 5.842835 3.485909 40 H 12.534156 11.280831 10.550566 4.846627 3.489213 41 H 10.109400 8.807072 8.109402 2.452044 5.647631 42 H 3.933079 3.308094 2.067046 4.951126 12.110985 43 H 4.152175 2.771935 2.082399 5.052829 12.335022 11 12 13 14 15 11 C 0.000000 12 C 2.090405 0.000000 13 C 3.480842 2.540741 0.000000 14 C 4.075174 3.610767 1.516145 0.000000 15 C 4.745281 4.148135 2.689209 1.559066 0.000000 16 C 5.149753 5.060930 3.900204 2.590422 1.483216 17 C 5.901285 5.761776 4.990852 3.821353 2.454762 18 C 6.483009 5.909518 5.304305 4.364449 2.818432 19 C 5.934579 4.986817 4.492687 3.866258 2.424446 20 C 4.979197 3.930333 3.169304 2.667260 1.473139 21 C 5.513117 4.808523 2.595698 1.470995 1.576550 22 C 6.628352 6.181033 3.869447 2.619281 2.688816 23 C 8.499573 8.397461 6.063957 4.791384 4.901575 24 C 8.811912 8.385903 6.018197 4.834594 4.749612 25 C 10.215440 9.658274 7.290314 6.184933 5.985383 26 C 11.294867 10.883308 8.485629 7.339869 7.199687 27 C 12.588262 12.073454 9.681039 8.584643 8.373850 28 C 12.909647 12.179282 9.843968 8.843318 8.524171 29 C 11.984771 11.104874 8.840711 7.917747 7.532771 30 C 10.620406 9.802184 7.516732 6.550374 6.205335 31 C 14.307136 13.514988 11.199282 10.235779 9.880968 32 H 1.080485 3.134300 4.463470 4.898274 5.531682 33 H 3.148315 1.079842 2.883104 4.049056 4.420956 34 H 5.199409 5.468755 4.173130 2.767750 2.221616 35 H 7.550273 6.961056 6.335664 5.358979 3.802493 36 H 5.990913 4.920184 2.755596 2.180562 2.208132 37 H 9.262750 9.314583 7.004144 5.731688 5.879482 38 H 11.217455 11.002313 8.604413 7.405421 7.370681 39 H 13.435945 13.014325 10.604733 9.483078 9.309737 40 H 12.417726 11.380668 9.210482 8.390044 7.932111 41 H 9.948840 8.986719 6.786650 5.913578 5.501575 42 H 4.146603 2.668471 1.085590 2.172690 2.892503 43 H 3.888870 3.185807 1.093172 2.118527 3.548942 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450718 0.000000 19 C 2.755338 2.366036 1.343556 0.000000 20 C 2.439521 2.729368 2.352194 1.328369 0.000000 21 C 2.641400 3.734858 4.061689 3.635569 2.647831 22 C 3.126719 4.172556 4.688112 4.609432 3.885941 23 C 4.788977 5.656693 6.388780 6.668631 6.161766 24 C 4.881499 5.633269 6.062115 6.221284 5.788951 25 C 6.133660 6.713290 6.954219 7.133643 6.847726 26 C 7.192533 7.748839 8.099836 8.398730 8.144044 27 C 8.398799 8.854461 9.072045 9.367133 9.201474 28 C 8.691176 9.058968 9.053592 9.246748 9.154691 29 C 7.844332 8.197008 8.049666 8.119224 8.028310 30 C 6.538651 6.990753 6.940376 6.985997 6.796486 31 C 10.052852 10.349862 10.260958 10.456601 10.431977 32 H 5.707312 6.396474 7.105540 6.703276 5.843677 33 H 5.499224 6.099078 5.993730 4.899102 3.900031 34 H 1.081341 2.107253 3.397016 3.836309 3.427507 35 H 3.303204 2.189372 1.088201 2.158218 3.323866 36 H 3.480509 4.387561 4.376966 3.700224 2.720750 37 H 5.620594 6.437045 7.257011 7.639021 7.172952 38 H 7.232961 7.853162 8.386910 8.761649 8.454693 39 H 9.252358 9.702889 9.991406 10.350692 10.192301 40 H 8.343461 8.616087 8.291181 8.269902 8.245920 41 H 5.998927 6.436968 6.242985 6.144016 5.941679 42 H 4.295637 5.226569 5.241824 4.225624 2.928668 43 H 4.685116 5.877659 6.282935 5.519401 4.196124 21 22 23 24 25 21 C 0.000000 22 C 1.477073 0.000000 23 C 3.889301 2.423927 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101420 4.727603 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472913 5.509849 4.953686 3.761356 2.419432 30 C 5.114794 4.125739 3.772325 2.483433 1.398198 31 C 8.819982 7.723163 6.625726 5.704826 4.230439 32 H 6.346468 7.349429 9.047311 9.483745 10.918718 33 H 5.014455 6.460413 8.787081 8.611529 9.788013 34 H 2.965863 3.099627 4.347830 4.738514 6.080144 35 H 4.882062 5.318191 6.780107 6.366875 7.077233 36 H 1.084846 2.122312 4.471730 3.899886 4.927734 37 H 4.931527 3.482425 1.079472 2.207470 2.944399 38 H 6.306635 4.853570 2.728392 2.737251 2.159562 39 H 8.227491 6.870789 5.070039 4.651818 3.402507 40 H 6.926181 6.141511 5.894714 4.628747 3.402129 41 H 4.449032 3.719559 4.034854 2.670156 2.141784 42 H 2.762320 4.151345 6.480845 6.206919 7.346627 43 H 3.051536 4.062904 6.029337 6.066401 7.330778 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254925 13.654646 12.787394 11.411865 33 H 11.073929 12.193842 12.177015 11.026323 9.779101 34 H 6.997237 8.275417 8.737848 8.029967 6.705499 35 H 8.162076 9.020670 8.931297 7.955852 6.972228 36 H 6.257557 7.314510 7.289788 6.190078 4.902490 37 H 2.915353 4.251226 5.292355 5.314224 4.314690 38 H 1.083926 2.129310 3.382717 3.865241 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624324 9.729927 9.737903 8.631958 7.368853 43 H 8.451769 9.652883 9.877426 8.943485 7.634799 31 32 33 34 35 31 C 0.000000 32 H 15.066867 0.000000 33 H 13.464024 4.163097 0.000000 34 H 10.130282 5.620934 6.059257 0.000000 35 H 10.053618 8.144815 6.989090 4.186854 0.000000 36 H 8.603511 6.919810 4.897447 3.974547 5.127147 37 H 6.632545 9.730287 9.760055 5.053156 7.592892 38 H 4.580538 11.775563 11.293632 6.878004 8.504163 39 H 2.671744 14.059965 13.175709 9.049512 9.917602 40 H 2.673083 13.269110 11.201494 8.647863 8.139822 41 H 4.596758 10.792088 8.889392 6.311606 6.322213 42 H 11.039092 5.196737 2.577369 4.781783 6.217922 43 H 11.230160 4.791354 3.556585 4.774097 7.295309 36 37 38 39 40 36 H 0.000000 37 H 5.543325 0.000000 38 H 6.621725 2.248046 0.000000 39 H 8.318565 4.700130 2.453234 0.000000 40 H 6.499416 6.335960 4.949131 4.294179 0.000000 41 H 4.083111 4.785243 4.287364 4.948672 2.478736 42 H 2.504247 7.485131 8.874412 10.706410 8.879163 43 H 3.185293 6.905729 8.515516 10.536029 9.359177 41 42 43 41 H 0.000000 42 H 6.531278 0.000000 43 H 6.982026 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185731 0.0636831 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3570057558 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000031 0.000013 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1744. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3442 1160. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1149. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1952 63. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000001067 0.000000303 -0.000000408 2 9 -0.000000483 0.000000921 -0.000000445 3 9 0.000000118 -0.000000191 0.000000712 4 8 -0.000000528 -0.000000284 -0.000000318 5 1 -0.000000565 -0.000000090 0.000000479 6 7 0.000000661 -0.000000468 -0.000000740 7 7 -0.000000224 -0.000000049 0.000000255 8 7 0.000000209 -0.000001089 -0.000000963 9 7 -0.000000316 -0.000000089 0.000000032 10 7 0.000000263 -0.000000534 -0.000001337 11 6 -0.000000039 -0.000000290 0.000000481 12 6 0.000000359 -0.000000754 0.000001556 13 6 -0.000000100 -0.000000559 0.000000659 14 6 0.000000496 -0.000000332 -0.000000065 15 6 -0.000000287 0.000000198 0.000000108 16 6 -0.000000028 0.000000711 -0.000000190 17 6 0.000001706 0.000001809 0.000000262 18 6 0.000000419 0.000000098 0.000000013 19 6 0.000001147 0.000001152 0.000000005 20 6 0.000001892 -0.000000055 0.000000025 21 6 0.000000094 -0.000000549 0.000000369 22 6 -0.000000043 -0.000000252 -0.000000243 23 6 -0.000000420 0.000000281 -0.000000033 24 6 -0.000000661 0.000000167 -0.000000368 25 6 -0.000000335 0.000000377 -0.000000000 26 6 -0.000000654 0.000000160 -0.000000447 27 6 -0.000000633 0.000000338 -0.000000029 28 6 -0.000000271 -0.000000178 -0.000000166 29 6 0.000000036 0.000000155 0.000000311 30 6 -0.000000043 -0.000000606 -0.000000189 31 6 -0.000000539 0.000000631 0.000001235 32 1 -0.000000201 -0.000000076 -0.000000135 33 1 0.000000783 -0.000000904 0.000000297 34 1 -0.000000167 0.000000654 -0.000000245 35 1 0.000001263 0.000001317 0.000000089 36 1 0.000000334 -0.000000378 0.000000054 37 1 -0.000001122 0.000000121 -0.000000523 38 1 -0.000001110 0.000000223 -0.000000379 39 1 -0.000000925 0.000000269 -0.000000360 40 1 0.000000400 -0.000000239 0.000000146 41 1 0.000000280 -0.000000107 0.000000106 42 1 0.000000427 -0.000000855 0.000000295 43 1 -0.000000130 -0.000000958 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001462 RMS 0.000000206 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 48 DE= 1.64D-11 DEPred=-3.04D-11 R=-5.39D-01 Trust test=-5.39D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00107 0.00271 0.00327 0.00761 0.01096 Eigenvalues --- 0.01328 0.01492 0.01559 0.01667 0.01810 Eigenvalues --- 0.01893 0.01930 0.01944 0.02094 0.02105 Eigenvalues --- 0.02120 0.02170 0.02194 0.02206 0.02223 Eigenvalues --- 0.02229 0.02238 0.02242 0.02366 0.02396 Eigenvalues --- 0.02453 0.02485 0.02539 0.02575 0.02603 Eigenvalues --- 0.02786 0.03764 0.04241 0.05224 0.05701 Eigenvalues --- 0.05797 0.05889 0.06548 0.06634 0.07454 Eigenvalues --- 0.07986 0.08479 0.09272 0.10460 0.12199 Eigenvalues --- 0.13021 0.14272 0.15791 0.15883 0.15985 Eigenvalues --- 0.15998 0.16001 0.16007 0.16021 0.16080 Eigenvalues --- 0.16764 0.17780 0.18259 0.19519 0.20968 Eigenvalues --- 0.21972 0.22499 0.22790 0.22889 0.23771 Eigenvalues --- 0.23918 0.24143 0.24323 0.24455 0.24995 Eigenvalues --- 0.25129 0.25571 0.25854 0.26694 0.27896 Eigenvalues --- 0.29024 0.29946 0.30586 0.31900 0.32659 Eigenvalues --- 0.33296 0.34227 0.34371 0.34997 0.35078 Eigenvalues --- 0.35190 0.35333 0.35359 0.35426 0.35450 Eigenvalues --- 0.35478 0.35617 0.35661 0.35705 0.35876 Eigenvalues --- 0.36057 0.36246 0.36653 0.41014 0.42519 Eigenvalues --- 0.42636 0.42953 0.43971 0.46097 0.46586 Eigenvalues --- 0.46890 0.47655 0.48387 0.48806 0.49601 Eigenvalues --- 0.50165 0.51287 0.51903 0.52876 0.53534 Eigenvalues --- 0.54554 0.56382 0.57110 0.58777 0.60629 Eigenvalues --- 0.64954 0.67561 1.34126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-3.16991517D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06888079D-03 Quartic linear search produced a step of -0.59493. Iteration 1 RMS(Cart)= 0.00003405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 0.00000 -0.00000 3.24240 R3 2.53731 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 -0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49342 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 -0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 -0.00000 -0.00000 -0.00000 2.86510 R19 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R20 2.06580 0.00000 0.00000 -0.00000 0.00000 2.06580 R21 2.94621 0.00000 0.00000 0.00000 0.00000 2.94621 R22 2.77978 -0.00000 -0.00000 -0.00000 -0.00000 2.77978 R23 2.80287 -0.00000 -0.00000 -0.00000 -0.00000 2.80287 R24 2.78383 0.00000 0.00000 0.00000 0.00000 2.78383 R25 2.97925 -0.00000 0.00000 -0.00000 0.00000 2.97925 R26 2.53897 -0.00000 -0.00000 0.00000 -0.00000 2.53897 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.74146 -0.00000 -0.00000 -0.00000 -0.00000 2.74146 R29 2.53895 0.00000 0.00000 0.00000 0.00000 2.53896 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51025 0.00000 0.00000 0.00000 0.00000 2.51026 R32 2.79126 -0.00000 -0.00000 -0.00000 -0.00000 2.79126 R33 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R34 2.57958 0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 2.09413 A7 2.28238 -0.00000 -0.00000 0.00000 -0.00000 2.28238 A8 1.95571 -0.00000 -0.00000 -0.00000 -0.00000 1.95571 A9 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15802 -0.00000 -0.00000 -0.00000 -0.00000 2.15801 A11 2.12562 0.00000 0.00000 0.00000 0.00000 2.12562 A12 1.92730 0.00000 0.00000 -0.00000 0.00000 1.92730 A13 2.21085 -0.00000 -0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 -0.00000 -0.00000 0.00000 -0.00000 1.88749 A17 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A18 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 -0.00000 -0.00000 0.00000 -0.00000 1.87549 A20 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 -0.00000 -0.00000 0.00000 0.00000 1.96963 A22 2.01142 -0.00000 -0.00000 -0.00000 -0.00000 2.01142 A23 2.00319 -0.00000 -0.00000 -0.00000 -0.00000 2.00318 A24 2.12862 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.442690D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681368 5.296135 7.291139 2 9 0 -1.137528 7.905033 3.756137 3 9 0 3.818372 9.714338 3.895165 4 8 0 3.133391 5.687220 4.876693 5 1 0 3.391143 5.429055 3.965714 6 7 0 5.358891 7.366256 0.981251 7 7 0 4.540803 5.973083 2.545043 8 7 0 5.011681 7.104854 3.122681 9 7 0 2.004546 7.550153 8.468184 10 7 0 -0.402243 9.353914 15.460034 11 6 0 4.769141 6.181534 1.262314 12 6 0 5.489056 7.920790 2.171435 13 6 0 4.924411 7.275528 4.563122 14 6 0 3.515674 7.001724 5.052188 15 6 0 2.372615 8.051835 4.905976 16 6 0 1.032755 7.532446 4.538638 17 6 0 0.076648 8.366368 4.096375 18 6 0 0.271843 9.799006 4.214816 19 6 0 1.548660 10.216417 4.189293 20 6 0 2.585993 9.405633 4.365753 21 6 0 3.013395 7.630608 6.283466 22 6 0 2.262692 6.939590 7.351493 23 6 0 1.047639 5.496001 8.873044 24 6 0 1.313246 6.747717 9.348475 25 6 0 0.937735 7.291093 10.666803 26 6 0 0.270489 6.511187 11.617384 27 6 0 -0.076372 7.036763 12.849113 28 6 0 0.242484 8.363436 13.153810 29 6 0 0.909724 9.151786 12.212987 30 6 0 1.251813 8.616342 10.983072 31 6 0 -0.114389 8.912072 14.430056 32 1 0 4.500575 5.453282 0.510671 33 1 0 5.907928 8.892238 2.387986 34 1 0 0.829459 6.475487 4.642597 35 1 0 -0.577645 10.416247 4.500413 36 1 0 3.614112 8.436799 6.691004 37 1 0 0.524771 4.685889 9.358418 38 1 0 0.017936 5.479833 11.399618 39 1 0 -0.593038 6.424982 13.579471 40 1 0 1.156597 10.180315 12.449771 41 1 0 1.768536 9.220236 10.247974 42 1 0 5.254255 8.281109 4.805018 43 1 0 5.585835 6.551664 5.046406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220035 0.000000 3 F 5.968245 5.277676 0.000000 4 O 2.844446 4.941163 4.201223 0.000000 5 H 3.741585 5.165584 4.307104 0.981309 0.000000 6 N 7.591065 7.084754 4.046922 4.790248 4.065931 7 N 5.582119 6.119038 4.042489 2.738451 1.906827 8 N 5.633693 6.233324 2.971553 2.934999 2.478941 9 N 2.563294 5.674677 5.374585 4.200431 5.166618 10 N 9.356166 11.816137 12.316237 11.745317 12.724532 11 C 6.831179 6.639152 4.507390 3.997969 3.126255 12 C 6.899179 6.813453 2.996539 4.225685 3.718792 13 C 4.677328 6.147731 2.759942 2.414291 2.473311 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709543 3.696591 2.424019 2.484158 2.966558 16 C 3.605281 2.336933 3.596439 2.816347 3.211618 17 C 4.712534 1.342690 3.982211 4.138890 4.430661 18 C 5.632617 2.404963 3.561912 5.053051 5.374808 19 C 5.817923 3.570116 2.343115 4.847423 5.134546 20 C 5.124861 4.060547 1.354810 3.793060 4.076944 21 C 2.870447 4.867531 3.270153 2.402118 3.218930 22 C 1.744284 5.041841 4.697400 2.907093 3.875387 23 C 1.715803 6.063095 7.088766 4.511956 5.438601 24 C 2.544649 6.214493 6.694407 4.943119 5.918670 25 C 3.990984 7.241612 7.747597 6.396772 7.375025 26 C 4.709917 8.107066 9.081867 7.369671 8.334119 27 C 6.083626 9.195769 10.124802 8.699617 9.670738 28 C 6.771235 9.509512 10.016707 9.166796 10.146219 29 C 6.299688 8.789991 8.829658 8.412439 9.382627 30 C 4.983840 7.644834 7.617824 7.029079 7.998678 31 C 8.201456 10.770027 11.273605 10.593135 11.572494 32 H 7.344888 6.952146 5.484232 4.581055 3.628877 33 H 7.405179 7.244643 2.704381 4.915675 4.562572 34 H 3.021820 2.588137 4.470169 2.446276 2.848757 35 H 6.253546 2.678359 4.492657 6.023045 6.396035 36 H 3.736232 5.610196 3.080673 3.329115 4.064904 37 H 2.446172 6.671707 8.122822 5.281422 6.152206 38 H 4.436253 8.101820 9.417598 7.231709 8.163580 39 H 6.781618 9.949117 11.138501 9.495732 10.454182 40 H 7.123348 9.274653 8.971258 9.024807 9.977319 41 H 4.914167 7.233181 6.693590 6.572344 7.514832 42 H 5.277915 6.488179 2.223451 3.351337 3.508536 43 H 4.675473 6.978540 3.801550 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206071 6.633502 6.149436 0.000000 10 N 15.709125 14.235895 13.659397 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198256 1.341084 7.206124 14.606441 13 C 3.609266 2.432315 1.453140 4.883701 12.305918 14 C 4.483621 2.897373 2.443701 3.775355 11.366887 15 C 4.979089 3.820504 3.322888 3.616143 10.990150 16 C 5.603398 4.325787 4.244953 4.047965 11.164849 17 C 6.213398 5.297464 5.185948 4.847237 11.416537 18 C 6.500175 5.970749 5.560331 5.113780 11.274193 19 C 5.738711 5.446316 4.776191 5.062183 11.470812 20 C 4.827305 4.349559 3.566901 4.539915 11.489791 21 C 5.803854 4.365338 3.776259 2.407746 9.942121 22 C 7.095666 5.406098 5.046495 1.298624 8.870134 23 C 9.185050 7.243852 7.167197 2.301982 7.770077 24 C 9.314520 7.569932 7.250275 1.377212 6.861947 25 C 10.647167 8.982328 8.575867 2.457462 5.387564 26 C 11.821603 10.041539 9.746349 3.742173 4.826969 27 C 13.057442 11.341234 10.977086 4.877123 3.506036 28 C 13.241721 11.693385 11.178230 5.071625 2.591407 29 C 12.212088 10.805463 10.180847 4.217513 3.507909 30 C 10.884264 9.434225 8.843469 2.833377 4.829400 31 C 14.601941 13.098168 12.545891 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227253 2.130206 7.348904 14.522736 34 H 5.891916 4.292577 4.494133 4.143773 11.261411 35 H 7.545157 7.054338 6.641087 5.534023 11.012384 36 H 6.065607 4.910972 4.057118 2.556406 9.688555 37 H 10.036434 8.012955 8.054078 3.344586 7.738187 38 H 11.858615 9.955055 9.802340 4.101969 5.627791 39 H 13.965193 12.178635 11.883584 5.842834 3.485909 40 H 12.534159 11.280837 10.550581 4.846629 3.489212 41 H 10.109404 8.807078 8.109417 2.452047 5.647629 42 H 3.933077 3.308094 2.067046 4.951130 12.110997 43 H 4.152174 2.771942 2.082400 5.052838 12.335045 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075173 3.610769 1.516144 0.000000 15 C 4.745275 4.148143 2.689212 1.559068 0.000000 16 C 5.149742 5.060937 3.900204 2.590422 1.483215 17 C 5.901262 5.761779 4.990850 3.821352 2.454761 18 C 6.482983 5.909519 5.304305 4.364450 2.818431 19 C 5.934558 4.986820 4.492690 3.866262 2.424448 20 C 4.979185 3.930339 3.169306 2.667261 1.473139 21 C 5.513115 4.808524 2.595698 1.470995 1.576550 22 C 6.628351 6.181034 3.869446 2.619280 2.688815 23 C 8.499573 8.397460 6.063951 4.791381 4.901579 24 C 8.811911 8.385905 6.018198 4.834593 4.749609 25 C 10.215439 9.658277 7.290318 6.184933 5.985377 26 C 11.294867 10.883307 8.485624 7.339867 7.199689 27 C 12.588262 12.073454 9.681037 8.584641 8.373849 28 C 12.909647 12.179286 9.843977 8.843319 8.524161 29 C 11.984771 11.104882 8.840729 7.917751 7.532752 30 C 10.620406 9.802191 7.516748 6.550377 6.205317 31 C 14.307136 13.514992 11.199293 10.235780 9.880957 32 H 1.080485 3.134299 4.463471 4.898274 5.531672 33 H 3.148315 1.079842 2.883102 4.049061 4.420971 34 H 5.199405 5.468764 4.173129 2.767750 2.221615 35 H 7.550245 6.961056 6.335666 5.358981 3.802494 36 H 5.990909 4.920181 2.755597 2.180561 2.208130 37 H 9.262749 9.314581 7.004136 5.731684 5.879486 38 H 11.217453 11.002308 8.604399 7.405416 7.370691 39 H 13.435945 13.014323 10.604727 9.483075 9.309741 40 H 12.417726 11.380679 9.210507 8.390049 7.932086 41 H 9.948841 8.986730 6.786677 5.913584 5.501547 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185801 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635576 2.647831 22 C 3.126720 4.172562 4.688122 4.609440 3.885940 23 C 4.788987 5.656712 6.388802 6.668647 6.161771 24 C 4.881497 5.633272 6.062124 6.221290 5.788948 25 C 6.133652 6.713286 6.954220 7.133644 6.847719 26 C 7.192542 7.748860 8.099862 8.398748 8.144048 27 C 8.398801 8.854473 9.072063 9.367145 9.201474 28 C 8.691160 9.058953 9.053581 9.246739 9.154679 29 C 7.844300 8.196968 8.049629 8.119196 8.028287 30 C 6.538619 6.990714 6.940340 6.985970 6.796463 31 C 10.052833 10.349843 10.260943 10.456589 10.431963 32 H 5.707295 6.396443 7.105504 6.703247 5.843660 33 H 5.499241 6.099094 5.993746 4.899119 3.900050 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376972 3.700228 2.720746 37 H 5.620606 6.437067 7.257036 7.639040 7.172957 38 H 7.232988 7.853209 8.386960 8.761685 8.454707 39 H 9.252370 9.702916 9.991438 10.350715 10.192307 40 H 8.343416 8.616027 8.291121 8.269856 8.245887 41 H 5.998878 6.436905 6.242921 6.143967 5.941644 42 H 4.295639 5.226572 5.241830 4.225631 2.928674 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704826 4.230439 32 H 6.346465 7.349428 9.047313 9.483745 10.918717 33 H 5.014459 6.460417 8.787082 8.611532 9.788017 34 H 2.965861 3.099624 4.347835 4.738507 6.080131 35 H 4.882072 5.318206 6.780137 6.366889 7.077240 36 H 1.084846 2.122314 4.471730 3.899889 4.927738 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449035 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206919 7.346631 43 H 3.051539 4.062905 6.029329 6.066404 7.330788 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254924 13.654644 12.787390 11.411861 33 H 11.073929 12.193843 12.177021 11.026335 9.779111 34 H 6.997240 8.275414 8.737828 8.029933 6.705465 35 H 8.162113 9.020697 8.931289 7.955811 6.972190 36 H 6.257556 7.314511 7.289795 6.190090 4.902503 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624318 9.729925 9.737912 8.631977 7.368871 43 H 8.451763 9.652883 9.877445 8.943519 7.634831 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464032 4.163096 0.000000 34 H 10.130259 5.620926 6.059274 0.000000 35 H 10.053604 8.144776 6.989106 4.186854 0.000000 36 H 8.603518 6.919806 4.897447 3.974545 5.127156 37 H 6.632546 9.730289 9.760054 5.053163 7.592926 38 H 4.580538 11.775565 11.293627 6.878025 8.504230 39 H 2.671745 14.059966 13.175707 9.049518 9.917648 40 H 2.673083 13.269105 11.201509 8.647817 8.139752 41 H 4.596757 10.792083 8.889408 6.311558 6.322141 42 H 11.039103 5.196736 2.577365 4.781785 6.217930 43 H 11.230181 4.791360 3.556575 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621719 2.248049 0.000000 39 H 8.318564 4.700131 2.453234 0.000000 40 H 6.499433 6.335960 4.949131 4.294179 0.000000 41 H 4.083131 4.785244 4.287364 4.948672 2.478736 42 H 2.504247 7.485123 8.874397 10.706403 8.879191 43 H 3.185299 6.905717 8.515493 10.536021 9.359224 41 42 43 41 H 0.000000 42 H 6.531307 0.000000 43 H 6.982075 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185736 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571653473 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000036 0.000026 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000011 0.000015 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1758. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2288 1541. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1758. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2228 166. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 3 cycles NFock= 3 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 -0.000000835 0.000000026 -0.000000218 2 9 0.000000359 0.000001395 -0.000000240 3 9 0.000001145 -0.000000204 0.000000263 4 8 -0.000000446 -0.000000063 -0.000000143 5 1 -0.000000474 -0.000000155 -0.000000098 6 7 0.000000444 -0.000000491 0.000000055 7 7 -0.000000127 -0.000000157 0.000000124 8 7 0.000000087 -0.000000653 0.000000176 9 7 -0.000000197 -0.000000054 0.000000158 10 7 -0.000000145 0.000000083 0.000000131 11 6 -0.000000039 -0.000000420 0.000000037 12 6 0.000000461 -0.000000725 0.000000556 13 6 0.000000058 -0.000000693 0.000000121 14 6 -0.000000066 -0.000000232 0.000000052 15 6 0.000000346 -0.000000030 0.000000072 16 6 0.000000162 0.000000640 -0.000000119 17 6 0.000000590 0.000001094 -0.000000077 18 6 0.000001006 0.000000895 0.000000110 19 6 0.000000813 0.000000484 0.000000175 20 6 0.000000700 0.000000040 0.000000320 21 6 0.000000123 -0.000000185 -0.000000089 22 6 -0.000000304 -0.000000119 -0.000000030 23 6 -0.000000832 0.000000227 -0.000000272 24 6 -0.000000468 0.000000006 -0.000000244 25 6 -0.000000401 0.000000032 -0.000000129 26 6 -0.000000774 0.000000176 -0.000000251 27 6 -0.000000668 0.000000312 -0.000000206 28 6 -0.000000271 0.000000070 0.000000014 29 6 0.000000058 -0.000000172 0.000000189 30 6 0.000000039 -0.000000090 0.000000059 31 6 -0.000000054 -0.000000123 -0.000000457 32 1 -0.000000200 -0.000000166 -0.000000050 33 1 0.000000804 -0.000000780 0.000000414 34 1 -0.000000191 0.000000672 -0.000000218 35 1 0.000001222 0.000001098 0.000000027 36 1 0.000000330 -0.000000446 0.000000238 37 1 -0.000001153 0.000000338 -0.000000445 38 1 -0.000001110 0.000000308 -0.000000402 39 1 -0.000000954 0.000000289 -0.000000381 40 1 0.000000452 -0.000000246 0.000000164 41 1 0.000000307 -0.000000208 0.000000133 42 1 0.000000411 -0.000000832 0.000000323 43 1 -0.000000209 -0.000000942 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001395 RMS 0.000000465 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 0.000000066 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 49 DE= -7.19D-11 DEPred=-3.44D-11 R= 2.09D+00 Trust test= 2.09D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00047 0.00290 0.00387 0.00812 0.01088 Eigenvalues --- 0.01336 0.01519 0.01609 0.01677 0.01809 Eigenvalues --- 0.01892 0.01933 0.01989 0.02085 0.02105 Eigenvalues --- 0.02120 0.02170 0.02195 0.02200 0.02207 Eigenvalues --- 0.02225 0.02233 0.02242 0.02372 0.02411 Eigenvalues --- 0.02474 0.02526 0.02541 0.02581 0.02622 Eigenvalues --- 0.02870 0.03821 0.04295 0.05298 0.05700 Eigenvalues --- 0.05807 0.05893 0.06557 0.06612 0.07482 Eigenvalues --- 0.08159 0.08481 0.09268 0.10382 0.12224 Eigenvalues --- 0.13150 0.14083 0.15779 0.15917 0.15986 Eigenvalues --- 0.15999 0.16001 0.16007 0.16023 0.16078 Eigenvalues --- 0.16679 0.17804 0.18389 0.19651 0.21016 Eigenvalues --- 0.22010 0.22509 0.22714 0.22912 0.23806 Eigenvalues --- 0.23916 0.24158 0.24318 0.24491 0.24998 Eigenvalues --- 0.25118 0.25527 0.25866 0.26795 0.28035 Eigenvalues --- 0.29008 0.29948 0.30753 0.31887 0.32694 Eigenvalues --- 0.33304 0.34203 0.34366 0.35004 0.35095 Eigenvalues --- 0.35172 0.35326 0.35362 0.35423 0.35471 Eigenvalues --- 0.35494 0.35639 0.35654 0.35740 0.35882 Eigenvalues --- 0.36058 0.36240 0.36784 0.41397 0.42518 Eigenvalues --- 0.42727 0.43523 0.44359 0.46105 0.46722 Eigenvalues --- 0.46891 0.47720 0.48389 0.49000 0.49604 Eigenvalues --- 0.50048 0.51281 0.51798 0.52972 0.53982 Eigenvalues --- 0.54666 0.56411 0.57261 0.58810 0.60616 Eigenvalues --- 0.64968 0.67709 1.34239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-8.20144529D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15082 0.84918 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 -0.00000 0.00000 0.00000 2.53732 R4 2.56022 0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 -0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 0.00000 0.00000 2.74604 R13 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0.00000 -0.00087 D109 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 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=-2.283309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681372 5.296134 7.291141 2 9 0 -1.137531 7.905013 3.756139 3 9 0 3.818361 9.714339 3.895159 4 8 0 3.133399 5.687219 4.876695 5 1 0 3.391148 5.429056 3.965715 6 7 0 5.358899 7.366260 0.981251 7 7 0 4.540801 5.973091 2.545042 8 7 0 5.011681 7.104861 3.122680 9 7 0 2.004547 7.550154 8.468184 10 7 0 -0.402239 9.353916 15.460035 11 6 0 4.769144 6.181540 1.262313 12 6 0 5.489062 7.920794 2.171436 13 6 0 4.924411 7.275535 4.563121 14 6 0 3.515676 7.001726 5.052189 15 6 0 2.372613 8.051831 4.905974 16 6 0 1.032754 7.532435 4.538637 17 6 0 0.076643 8.366354 4.096376 18 6 0 0.271832 9.798992 4.214817 19 6 0 1.548647 10.216409 4.189293 20 6 0 2.585983 9.405629 4.365750 21 6 0 3.013394 7.630610 6.283466 22 6 0 2.262693 6.939591 7.351494 23 6 0 1.047642 5.496002 8.873045 24 6 0 1.313247 6.747718 9.348476 25 6 0 0.937736 7.291094 10.666803 26 6 0 0.270462 6.511198 11.617372 27 6 0 -0.076397 7.036775 12.849102 28 6 0 0.242487 8.363438 13.153810 29 6 0 0.909754 9.151778 12.212999 30 6 0 1.251841 8.616335 10.983083 31 6 0 -0.114385 8.912074 14.430057 32 1 0 4.500577 5.453288 0.510670 33 1 0 5.907936 8.892241 2.387986 34 1 0 0.829464 6.475475 4.642596 35 1 0 -0.577658 10.416229 4.500415 36 1 0 3.614107 8.436804 6.691002 37 1 0 0.524777 4.685888 9.358420 38 1 0 0.017885 5.479852 11.399597 39 1 0 -0.593085 6.425001 13.579452 40 1 0 1.156649 10.180300 12.449792 41 1 0 1.768584 9.220221 10.247994 42 1 0 5.254250 8.281119 4.805016 43 1 0 5.585839 6.551675 5.046405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220029 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844447 4.941164 4.201224 0.000000 5 H 3.741585 5.165581 4.307104 0.981309 0.000000 6 N 7.591069 7.084762 4.046924 4.790252 4.065935 7 N 5.582120 6.119031 4.042484 2.738451 1.906827 8 N 5.633695 6.233324 2.971551 2.935000 2.478943 9 N 2.563294 5.674676 5.374586 4.200431 5.166618 10 N 9.356166 11.816139 12.316238 11.745317 12.724531 11 C 6.831182 6.639152 4.507387 3.997971 3.126258 12 C 6.899183 6.813463 2.996543 4.225688 3.718796 13 C 4.677331 6.147731 2.759943 2.414291 2.473312 14 C 3.359557 4.914062 2.964558 1.380167 1.915521 15 C 3.709542 3.696591 2.424019 2.484158 2.966555 16 C 3.605277 2.336933 3.596439 2.816348 3.211614 17 C 4.712529 1.342690 3.982210 4.138891 4.430659 18 C 5.632611 2.404963 3.561912 5.053052 5.374806 19 C 5.817919 3.570116 2.343115 4.847424 5.134545 20 C 5.124859 4.060546 1.354810 3.793060 4.076942 21 C 2.870447 4.867531 3.270154 2.402118 3.218929 22 C 1.744284 5.041839 4.697401 2.907093 3.875387 23 C 1.715803 6.063089 7.088766 4.511957 5.438602 24 C 2.544649 6.214489 6.694408 4.943120 5.918670 25 C 3.990984 7.241609 7.747597 6.396772 7.375025 26 C 4.709917 8.107043 9.081865 7.369672 8.334121 27 C 6.083627 9.195750 10.124800 8.699619 9.670739 28 C 6.771235 9.509512 10.016707 9.166796 10.146218 29 C 6.299688 8.790010 8.829661 8.412438 9.382626 30 C 4.983840 7.644854 7.617827 7.029078 7.998676 31 C 8.201456 10.770028 11.273605 10.593135 11.572494 32 H 7.344890 6.952143 5.484227 4.581057 3.628878 33 H 7.405184 7.244658 2.704393 4.915678 4.562576 34 H 3.021818 2.588137 4.470168 2.446276 2.848752 35 H 6.253538 2.678359 4.492657 6.023045 6.396032 36 H 3.736233 5.610195 3.080674 3.329115 4.064904 37 H 2.446171 6.671701 8.122822 5.281423 6.152207 38 H 4.436254 8.101780 9.417594 7.231713 8.163582 39 H 6.781618 9.949087 11.138497 9.495734 10.454183 40 H 7.123348 9.274685 8.971263 9.024805 9.977317 41 H 4.914167 7.233218 6.693597 6.572341 7.514830 42 H 5.277917 6.488179 2.223452 3.351337 3.508538 43 H 4.675477 6.978540 3.801551 2.605868 2.691622 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633500 6.149435 0.000000 10 N 15.709126 14.235893 13.659396 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439639 12 C 1.319465 2.198255 1.341084 7.206127 14.606442 13 C 3.609266 2.432316 1.453140 4.883701 12.305917 14 C 4.483624 2.897370 2.443701 3.775355 11.366887 15 C 4.979092 3.820497 3.322886 3.616143 10.990152 16 C 5.603404 4.325780 4.244952 4.047966 11.164852 17 C 6.213406 5.297457 5.185947 4.847236 11.416538 18 C 6.500183 5.970743 5.560331 5.113776 11.274192 19 C 5.738719 5.446310 4.776191 5.062181 11.470810 20 C 4.827310 4.349553 3.566899 4.539914 11.489791 21 C 5.803857 4.365335 3.776259 2.407746 9.942120 22 C 7.095669 5.406096 5.046495 1.298624 8.870134 23 C 9.185054 7.243853 7.167198 2.301982 7.770077 24 C 9.314523 7.569932 7.250276 1.377211 6.861947 25 C 10.647170 8.982327 8.575867 2.457462 5.387564 26 C 11.821607 10.041540 9.746353 3.742174 4.826969 27 C 13.057446 11.341235 10.977088 4.877123 3.506036 28 C 13.241723 11.693384 11.178229 5.071625 2.591407 29 C 12.212089 10.805459 10.180843 4.217512 3.507909 30 C 10.884266 9.434221 8.843465 2.833377 4.829400 31 C 14.601943 13.098166 12.545889 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130205 7.348908 14.522737 34 H 5.891920 4.292569 4.494131 4.143776 11.261417 35 H 7.545166 7.054331 6.641087 5.534019 11.012382 36 H 6.065609 4.910970 4.057118 2.556405 9.688553 37 H 10.036438 8.012956 8.054079 3.344586 7.738187 38 H 11.858621 9.955059 9.802347 4.101969 5.627791 39 H 13.965197 12.178637 11.883589 5.842835 3.485909 40 H 12.534159 11.280832 10.550574 4.846628 3.489213 41 H 10.109404 8.807071 8.109410 2.452045 5.647630 42 H 3.933077 3.308093 2.067046 4.951129 12.110994 43 H 4.152171 2.771945 2.082400 5.052839 12.335044 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610772 1.516144 0.000000 15 C 4.745272 4.148147 2.689211 1.559068 0.000000 16 C 5.149740 5.060943 3.900203 2.590422 1.483215 17 C 5.901261 5.761788 4.990850 3.821352 2.454760 18 C 6.482982 5.909529 5.304304 4.364449 2.818431 19 C 5.934557 4.986829 4.492690 3.866262 2.424448 20 C 4.979183 3.930346 3.169306 2.667261 1.473139 21 C 5.513115 4.808527 2.595698 1.470995 1.576551 22 C 6.628352 6.181037 3.869447 2.619280 2.688815 23 C 8.499575 8.397464 6.063952 4.791382 4.901578 24 C 8.811913 8.385907 6.018198 4.834594 4.749609 25 C 10.215440 9.658279 7.290318 6.184933 5.985377 26 C 11.294869 10.883311 8.485629 7.339868 7.199684 27 C 12.588264 12.073458 9.681042 8.584642 8.373845 28 C 12.909647 12.179287 9.843977 8.843319 8.524162 29 C 11.984770 11.104881 8.840723 7.917749 7.532759 30 C 10.620405 9.802191 7.516742 6.550375 6.205324 31 C 14.307136 13.514993 11.199292 10.235779 9.880958 32 H 1.080485 3.134299 4.463472 4.898273 5.531668 33 H 3.148315 1.079842 2.883101 4.049065 4.420979 34 H 5.199403 5.468769 4.173129 2.767750 2.221615 35 H 7.550244 6.961066 6.335665 5.358981 3.802494 36 H 5.990909 4.920183 2.755597 2.180561 2.208130 37 H 9.262752 9.314585 7.004137 5.731685 5.879485 38 H 11.217457 11.002315 8.604410 7.405419 7.370682 39 H 13.435947 13.014328 10.604734 9.483077 9.309734 40 H 12.417724 11.380676 9.210497 8.390046 7.932095 41 H 9.948839 8.986727 6.786665 5.913581 5.501560 42 H 4.146601 2.668467 1.085590 2.172690 2.892508 43 H 3.888874 3.185797 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755341 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352193 1.328370 0.000000 21 C 2.641401 3.734861 4.061694 3.635575 2.647831 22 C 3.126720 4.172560 4.688118 4.609438 3.885940 23 C 4.788985 5.656706 6.388795 6.668642 6.161769 24 C 4.881496 5.633269 6.062118 6.221286 5.788947 25 C 6.133652 6.713283 6.954215 7.133640 6.847718 26 C 7.192531 7.748842 8.099841 8.398733 8.144040 27 C 8.398793 8.854457 9.072045 9.367131 9.201468 28 C 8.691162 9.058952 9.053578 9.246736 9.154678 29 C 7.844312 8.196982 8.049642 8.119204 8.028293 30 C 6.538632 6.990730 6.940355 6.985980 6.796470 31 C 10.052836 10.349843 10.260941 10.456587 10.431963 32 H 5.707291 6.396439 7.105500 6.703243 5.843656 33 H 5.499251 6.099108 5.993762 4.899135 3.900062 34 H 1.081341 2.107253 3.397015 3.836312 3.427507 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387562 4.376969 3.700226 2.720746 37 H 5.620603 6.437062 7.257029 7.639035 7.172955 38 H 7.232968 7.853176 8.386926 8.761660 8.454694 39 H 9.252356 9.702892 9.991411 10.350695 10.192297 40 H 8.343435 8.616052 8.291146 8.269874 8.245898 41 H 5.998901 6.436936 6.242953 6.143991 5.941658 42 H 4.295639 5.226571 5.241829 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472914 5.509850 4.953686 3.761356 2.419432 30 C 5.114794 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346465 7.349428 9.047315 9.483746 10.918718 33 H 5.014464 6.460421 8.787086 8.611536 9.788021 34 H 2.965862 3.099626 4.347835 4.738509 6.080134 35 H 4.882069 5.318201 6.780128 6.366882 7.077233 36 H 1.084846 2.122314 4.471730 3.899889 4.927738 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853570 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926182 6.141512 5.894714 4.628747 3.402129 41 H 4.449033 3.719560 4.034855 2.670156 2.141784 42 H 2.762320 4.151344 6.480840 6.206919 7.346631 43 H 3.051539 4.062906 6.029333 6.066406 7.330789 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654644 12.787390 11.411861 33 H 11.073935 12.193849 12.177023 11.026334 9.779111 34 H 6.997233 8.275409 8.737832 8.029947 6.705479 35 H 8.162087 9.020674 8.931284 7.955826 6.972207 36 H 6.257559 7.314513 7.289794 6.190086 4.902498 37 H 2.915355 4.251228 5.292357 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624324 9.729929 9.737911 8.631970 7.368864 43 H 8.451773 9.652892 9.877444 8.943510 7.634821 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464033 4.163096 0.000000 34 H 10.130264 5.620921 6.059282 0.000000 35 H 10.053600 8.144773 6.989122 4.186854 0.000000 36 H 8.603517 6.919805 4.897450 3.974546 5.127153 37 H 6.632547 9.730292 9.760059 5.053163 7.592917 38 H 4.580538 11.775566 11.293636 6.878008 8.504187 39 H 2.671744 14.059967 13.175714 9.049508 9.917613 40 H 2.673083 13.269104 11.201507 8.647837 8.139783 41 H 4.596757 10.792082 8.889405 6.311581 6.322179 42 H 11.039101 5.196736 2.577365 4.781785 6.217929 43 H 11.230180 4.791362 3.556569 4.774094 7.295312 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621725 2.248048 0.000000 39 H 8.318567 4.700131 2.453234 0.000000 40 H 6.499426 6.335961 4.949131 4.294179 0.000000 41 H 4.083122 4.785245 4.287364 4.948671 2.478736 42 H 2.504246 7.485124 8.874407 10.706410 8.879179 43 H 3.185300 6.905721 8.515513 10.536035 9.359208 41 42 43 41 H 0.000000 42 H 6.531293 0.000000 43 H 6.982055 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185736 0.0636831 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571896058 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000022 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2113 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2838 106. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000753 0.000000172 -0.000000283 2 9 0.000000420 0.000001449 -0.000000225 3 9 0.000000859 -0.000000323 0.000000380 4 8 -0.000000539 -0.000000080 -0.000000024 5 1 -0.000000442 -0.000000129 -0.000000183 6 7 0.000000341 -0.000000479 0.000000382 7 7 -0.000000184 -0.000000490 0.000000019 8 7 0.000000173 -0.000000526 0.000000200 9 7 -0.000000131 -0.000000104 -0.000000128 10 7 -0.000000117 0.000000080 0.000000046 11 6 -0.000000001 -0.000000270 0.000000038 12 6 0.000000538 -0.000000592 0.000000152 13 6 0.000000133 -0.000000670 0.000000182 14 6 -0.000000026 -0.000000450 0.000000017 15 6 0.000000355 0.000000325 0.000000181 16 6 0.000000196 0.000000557 -0.000000069 17 6 0.000000317 0.000000873 -0.000000137 18 6 0.000000973 0.000000996 0.000000003 19 6 0.000001272 0.000000223 0.000000256 20 6 0.000000842 0.000000294 0.000000118 21 6 -0.000000031 -0.000000158 0.000000063 22 6 -0.000000232 -0.000000063 -0.000000023 23 6 -0.000000897 0.000000156 -0.000000282 24 6 -0.000000462 0.000000023 -0.000000109 25 6 -0.000000407 0.000000013 -0.000000139 26 6 -0.000000773 0.000000171 -0.000000193 27 6 -0.000000626 0.000000136 -0.000000281 28 6 -0.000000236 0.000000079 -0.000000085 29 6 0.000000071 -0.000000145 -0.000000001 30 6 0.000000042 -0.000000001 0.000000068 31 6 -0.000000163 -0.000000047 -0.000000123 32 1 -0.000000185 -0.000000161 0.000000003 33 1 0.000000795 -0.000000827 0.000000428 34 1 -0.000000200 0.000000645 -0.000000205 35 1 0.000001080 0.000001181 0.000000081 36 1 0.000000291 -0.000000495 0.000000196 37 1 -0.000001170 0.000000305 -0.000000402 38 1 -0.000001062 0.000000277 -0.000000377 39 1 -0.000000906 0.000000256 -0.000000328 40 1 0.000000401 -0.000000184 0.000000159 41 1 0.000000244 -0.000000192 0.000000122 42 1 0.000000408 -0.000000846 0.000000304 43 1 -0.000000209 -0.000000976 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001449 RMS 0.000000459 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 0.000000041 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 50 DE= 1.82D-11 DEPred=-2.28D-11 R=-7.97D-01 Trust test=-7.97D-01 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00082 0.00253 0.00362 0.00771 0.01104 Eigenvalues --- 0.01319 0.01508 0.01559 0.01675 0.01808 Eigenvalues --- 0.01887 0.01923 0.02001 0.02096 0.02108 Eigenvalues --- 0.02119 0.02170 0.02196 0.02207 0.02208 Eigenvalues --- 0.02226 0.02234 0.02242 0.02379 0.02405 Eigenvalues --- 0.02453 0.02501 0.02538 0.02579 0.02618 Eigenvalues --- 0.02839 0.03760 0.04054 0.05035 0.05689 Eigenvalues --- 0.05795 0.05887 0.06564 0.06608 0.07470 Eigenvalues --- 0.08251 0.08379 0.09262 0.10461 0.12159 Eigenvalues --- 0.13053 0.13739 0.15797 0.15905 0.15986 Eigenvalues --- 0.15997 0.16001 0.16007 0.16019 0.16079 Eigenvalues --- 0.16680 0.17803 0.18428 0.19613 0.21000 Eigenvalues --- 0.22003 0.22269 0.22746 0.22914 0.23773 Eigenvalues --- 0.23809 0.24125 0.24322 0.24493 0.24995 Eigenvalues --- 0.25118 0.25519 0.25874 0.26599 0.27967 Eigenvalues --- 0.28745 0.29919 0.30749 0.31886 0.32651 Eigenvalues --- 0.33296 0.34083 0.34368 0.34919 0.35024 Eigenvalues --- 0.35184 0.35336 0.35361 0.35427 0.35470 Eigenvalues --- 0.35491 0.35629 0.35648 0.35736 0.35869 Eigenvalues --- 0.36067 0.36249 0.36651 0.41373 0.41505 Eigenvalues --- 0.42592 0.42774 0.44393 0.46105 0.46568 Eigenvalues --- 0.46885 0.47671 0.48416 0.49038 0.49529 Eigenvalues --- 0.50071 0.51269 0.51834 0.52902 0.53586 Eigenvalues --- 0.54550 0.56304 0.57083 0.58809 0.60659 Eigenvalues --- 0.64951 0.67631 1.32502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.69742900D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70016 0.29984 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 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-0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14110 -0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.976946D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681372 5.296134 7.291141 2 9 0 -1.137530 7.905021 3.756138 3 9 0 3.818365 9.714338 3.895161 4 8 0 3.133396 5.687220 4.876694 5 1 0 3.391147 5.429056 3.965715 6 7 0 5.358894 7.366259 0.981251 7 7 0 4.540804 5.973087 2.545043 8 7 0 5.011681 7.104858 3.122680 9 7 0 2.004546 7.550154 8.468184 10 7 0 -0.402240 9.353914 15.460035 11 6 0 4.769143 6.181537 1.262314 12 6 0 5.489057 7.920793 2.171435 13 6 0 4.924411 7.275533 4.563121 14 6 0 3.515675 7.001725 5.052189 15 6 0 2.372614 8.051833 4.905975 16 6 0 1.032754 7.532440 4.538638 17 6 0 0.076645 8.366360 4.096375 18 6 0 0.271836 9.798998 4.214814 19 6 0 1.548652 10.216412 4.189291 20 6 0 2.585987 9.405631 4.365751 21 6 0 3.013394 7.630610 6.283466 22 6 0 2.262693 6.939591 7.351494 23 6 0 1.047642 5.496001 8.873045 24 6 0 1.313247 6.747718 9.348476 25 6 0 0.937736 7.291094 10.666803 26 6 0 0.270471 6.511194 11.617376 27 6 0 -0.076389 7.036770 12.849106 28 6 0 0.242486 8.363436 13.153810 29 6 0 0.909744 9.151780 12.212995 30 6 0 1.251832 8.616337 10.983080 31 6 0 -0.114387 8.912073 14.430057 32 1 0 4.500578 5.453284 0.510671 33 1 0 5.907928 8.892241 2.387985 34 1 0 0.829462 6.475481 4.642598 35 1 0 -0.577653 10.416237 4.500412 36 1 0 3.614110 8.436802 6.691003 37 1 0 0.524777 4.685888 9.358420 38 1 0 0.017901 5.479846 11.399603 39 1 0 -0.593070 6.424994 13.579458 40 1 0 1.156632 10.180305 12.449786 41 1 0 1.768568 9.220226 10.247988 42 1 0 5.254252 8.281115 4.805017 43 1 0 5.585837 6.551671 5.046406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220033 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844446 4.941163 4.201223 0.000000 5 H 3.741585 5.165582 4.307103 0.981309 0.000000 6 N 7.591067 7.084757 4.046922 4.790250 4.065932 7 N 5.582120 6.119035 4.042487 2.738451 1.906827 8 N 5.633694 6.233324 2.971551 2.934999 2.478941 9 N 2.563294 5.674676 5.374586 4.200431 5.166619 10 N 9.356166 11.816140 12.316239 11.745317 12.724531 11 C 6.831180 6.639152 4.507388 3.997970 3.126256 12 C 6.899181 6.813457 2.996539 4.225686 3.718793 13 C 4.677329 6.147731 2.759942 2.414291 2.473311 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709543 3.696591 2.424019 2.484158 2.966557 16 C 3.605279 2.336933 3.596439 2.816347 3.211617 17 C 4.712532 1.342690 3.982211 4.138890 4.430660 18 C 5.632616 2.404963 3.561912 5.053051 5.374807 19 C 5.817922 3.570116 2.343115 4.847423 5.134545 20 C 5.124861 4.060547 1.354810 3.793060 4.076943 21 C 2.870447 4.867531 3.270154 2.402118 3.218929 22 C 1.744284 5.041841 4.697401 2.907093 3.875387 23 C 1.715803 6.063092 7.088766 4.511956 5.438601 24 C 2.544649 6.214491 6.694408 4.943119 5.918670 25 C 3.990984 7.241611 7.747598 6.396772 7.375025 26 C 4.709917 8.107051 9.081866 7.369672 8.334120 27 C 6.083627 9.195757 10.124802 8.699618 9.670739 28 C 6.771235 9.509513 10.016708 9.166796 10.146219 29 C 6.299688 8.790004 8.829661 8.412438 9.382626 30 C 4.983840 7.644848 7.617827 7.029079 7.998677 31 C 8.201456 10.770029 11.273606 10.593134 11.572494 32 H 7.344889 6.952145 5.484229 4.581056 3.628877 33 H 7.405181 7.244648 2.704385 4.915676 4.562573 34 H 3.021819 2.588137 4.470169 2.446276 2.848756 35 H 6.253544 2.678360 4.492657 6.023045 6.396034 36 H 3.736232 5.610196 3.080674 3.329115 4.064904 37 H 2.446171 6.671705 8.122822 5.281422 6.152206 38 H 4.436254 8.101793 9.417596 7.231711 8.163581 39 H 6.781618 9.949097 11.138499 9.495733 10.454183 40 H 7.123348 9.274675 8.971263 9.024806 9.977318 41 H 4.914167 7.233207 6.693596 6.572342 7.514831 42 H 5.277916 6.488179 2.223452 3.351338 3.508537 43 H 4.675474 6.978539 3.801550 2.605868 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633501 6.149436 0.000000 10 N 15.709126 14.235895 13.659397 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206125 14.606441 13 C 3.609266 2.432315 1.453140 4.883701 12.305918 14 C 4.483623 2.897372 2.443701 3.775356 11.366887 15 C 4.979090 3.820502 3.322888 3.616143 10.990150 16 C 5.603401 4.325785 4.244953 4.047965 11.164850 17 C 6.213401 5.297462 5.185948 4.847237 11.416539 18 C 6.500177 5.970747 5.560331 5.113780 11.274195 19 C 5.738713 5.446313 4.776190 5.062183 11.470813 20 C 4.827307 4.349557 3.566900 4.539915 11.489792 21 C 5.803855 4.365337 3.776259 2.407746 9.942120 22 C 7.095667 5.406097 5.046495 1.298624 8.870133 23 C 9.185051 7.243852 7.167197 2.301982 7.770077 24 C 9.314521 7.569932 7.250276 1.377212 6.861947 25 C 10.647169 8.982328 8.575867 2.457462 5.387563 26 C 11.821605 10.041540 9.746351 3.742174 4.826969 27 C 13.057444 11.341235 10.977088 4.877123 3.506036 28 C 13.241721 11.693385 11.178229 5.071625 2.591407 29 C 12.212088 10.805461 10.180845 4.217512 3.507909 30 C 10.884265 9.434223 8.843467 2.833377 4.829400 31 C 14.601942 13.098167 12.545890 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348906 14.522736 34 H 5.891919 4.292575 4.494133 4.143773 11.261412 35 H 7.545160 7.054335 6.641087 5.534022 11.012386 36 H 6.065608 4.910971 4.057118 2.556406 9.688554 37 H 10.036435 8.012956 8.054078 3.344586 7.738187 38 H 11.858618 9.955057 9.802344 4.101969 5.627791 39 H 13.965195 12.178637 11.883587 5.842835 3.485909 40 H 12.534159 11.280834 10.550577 4.846628 3.489212 41 H 10.109404 8.807074 8.109413 2.452046 5.647629 42 H 3.933077 3.308094 2.067046 4.951130 12.110996 43 H 4.152173 2.771943 2.082400 5.052839 12.335044 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745275 4.148145 2.689212 1.559068 0.000000 16 C 5.149742 5.060939 3.900204 2.590422 1.483216 17 C 5.901262 5.761782 4.990850 3.821352 2.454761 18 C 6.482982 5.909522 5.304305 4.364450 2.818431 19 C 5.934557 4.986822 4.492690 3.866261 2.424448 20 C 4.979184 3.930341 3.169306 2.667261 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576550 22 C 6.628352 6.181035 3.869447 2.619280 2.688815 23 C 8.499574 8.397462 6.063951 4.791381 4.901578 24 C 8.811912 8.385906 6.018198 4.834594 4.749609 25 C 10.215440 9.658278 7.290319 6.184933 5.985377 26 C 11.294868 10.883309 8.485628 7.339868 7.199685 27 C 12.588263 12.073456 9.681041 8.584642 8.373846 28 C 12.909647 12.179286 9.843977 8.843319 8.524161 29 C 11.984771 11.104881 8.840725 7.917750 7.532756 30 C 10.620406 9.802191 7.516745 6.550376 6.205321 31 C 14.307136 13.514993 11.199292 10.235780 9.880957 32 H 1.080485 3.134299 4.463472 4.898274 5.531672 33 H 3.148315 1.079842 2.883101 4.049062 4.420974 34 H 5.199406 5.468767 4.173129 2.767750 2.221615 35 H 7.550244 6.961059 6.335666 5.358981 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004136 5.731684 5.879486 38 H 11.217455 11.002312 8.604406 7.405418 7.370685 39 H 13.435946 13.014326 10.604732 9.483076 9.309736 40 H 12.417726 11.380677 9.210501 8.390047 7.932092 41 H 9.948840 8.986728 6.786669 5.913583 5.501555 42 H 4.146601 2.668468 1.085590 2.172690 2.892508 43 H 3.888874 3.185799 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635575 2.647831 22 C 3.126720 4.172562 4.688121 4.609440 3.885941 23 C 4.788986 5.656710 6.388800 6.668646 6.161770 24 C 4.881496 5.633271 6.062122 6.221289 5.788948 25 C 6.133651 6.713285 6.954219 7.133643 6.847719 26 C 7.192534 7.748849 8.099850 8.398740 8.144044 27 C 8.398795 8.854463 9.072053 9.367138 9.201471 28 C 8.691160 9.058953 9.053582 9.246740 9.154679 29 C 7.844307 8.196979 8.049641 8.119204 8.028292 30 C 6.538627 6.990726 6.940353 6.985979 6.796469 31 C 10.052834 10.349844 10.260945 10.456590 10.431964 32 H 5.707294 6.396442 7.105503 6.703245 5.843659 33 H 5.499245 6.099099 5.993751 4.899124 3.900054 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376972 3.700228 2.720747 37 H 5.620605 6.437065 7.257035 7.639039 7.172957 38 H 7.232974 7.853187 8.386939 8.761670 8.454699 39 H 9.252360 9.702900 9.991422 10.350703 10.192301 40 H 8.343428 8.616045 8.291141 8.269870 8.245896 41 H 5.998893 6.436927 6.242946 6.143986 5.941655 42 H 4.295639 5.226572 5.241830 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796157 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346466 7.349428 9.047314 9.483746 10.918718 33 H 5.014461 6.460418 8.787083 8.611534 9.788019 34 H 2.965861 3.099624 4.347834 4.738507 6.080131 35 H 4.882071 5.318205 6.780135 6.366888 7.077238 36 H 1.084846 2.122314 4.471730 3.899889 4.927738 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141512 5.894714 4.628747 3.402129 41 H 4.449034 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480840 6.206920 7.346631 43 H 3.051539 4.062905 6.029330 6.066405 7.330788 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654644 12.787391 11.411862 33 H 11.073932 12.193846 12.177022 11.026334 9.779111 34 H 6.997233 8.275408 8.737828 8.029940 6.705473 35 H 8.162098 9.020685 8.931289 7.955825 6.972205 36 H 6.257558 7.314513 7.289794 6.190088 4.902500 37 H 2.915355 4.251228 5.292357 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624322 9.729928 9.737912 8.631973 7.368867 43 H 8.451770 9.652889 9.877444 8.943513 7.634824 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464032 4.163096 0.000000 34 H 10.130260 5.620925 6.059277 0.000000 35 H 10.053605 8.144775 6.989111 4.186854 0.000000 36 H 8.603517 6.919806 4.897448 3.974545 5.127156 37 H 6.632546 9.730290 9.760056 5.053162 7.592924 38 H 4.580538 11.775565 11.293632 6.878011 8.504204 39 H 2.671744 14.059967 13.175711 9.049509 9.917627 40 H 2.673083 13.269105 11.201507 8.647828 8.139776 41 H 4.596757 10.792084 8.889405 6.311572 6.322170 42 H 11.039102 5.196736 2.577365 4.781785 6.217929 43 H 11.230180 4.791360 3.556573 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621723 2.248048 0.000000 39 H 8.318566 4.700131 2.453234 0.000000 40 H 6.499429 6.335960 4.949131 4.294179 0.000000 41 H 4.083126 4.785245 4.287364 4.948671 2.478736 42 H 2.504247 7.485123 8.874404 10.706408 8.879184 43 H 3.185299 6.905718 8.515506 10.536030 9.359214 41 42 43 41 H 0.000000 42 H 6.531298 0.000000 43 H 6.982062 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185736 0.0636831 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571562453 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000007 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3025. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1202 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3025. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1174 221. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000798 0.000000117 -0.000000247 2 9 0.000000367 0.000001410 -0.000000233 3 9 0.000000963 -0.000000256 0.000000349 4 8 -0.000000473 -0.000000115 -0.000000126 5 1 -0.000000477 -0.000000127 -0.000000094 6 7 0.000000442 -0.000000501 0.000000234 7 7 -0.000000233 -0.000000343 0.000000032 8 7 0.000000158 -0.000000570 0.000000185 9 7 -0.000000139 -0.000000119 -0.000000013 10 7 -0.000000082 -0.000000007 -0.000000102 11 6 -0.000000019 -0.000000340 0.000000067 12 6 0.000000502 -0.000000658 0.000000311 13 6 0.000000084 -0.000000686 0.000000180 14 6 -0.000000054 -0.000000287 0.000000064 15 6 0.000000316 0.000000149 0.000000039 16 6 0.000000162 0.000000605 -0.000000114 17 6 0.000000497 0.000000988 -0.000000094 18 6 0.000000954 0.000000861 0.000000096 19 6 0.000001103 0.000000501 0.000000207 20 6 0.000000790 0.000000088 0.000000192 21 6 0.000000069 -0.000000235 0.000000099 22 6 -0.000000256 -0.000000053 -0.000000068 23 6 -0.000000854 0.000000195 -0.000000287 24 6 -0.000000494 0.000000051 -0.000000143 25 6 -0.000000404 0.000000041 -0.000000131 26 6 -0.000000736 0.000000181 -0.000000305 27 6 -0.000000709 0.000000065 -0.000000279 28 6 -0.000000231 0.000000005 -0.000000132 29 6 0.000000173 -0.000000044 -0.000000027 30 6 0.000000032 -0.000000133 0.000000003 31 6 -0.000000236 0.000000138 0.000000186 32 1 -0.000000205 -0.000000151 -0.000000024 33 1 0.000000809 -0.000000819 0.000000431 34 1 -0.000000183 0.000000664 -0.000000220 35 1 0.000001142 0.000001153 0.000000050 36 1 0.000000306 -0.000000466 0.000000198 37 1 -0.000001165 0.000000307 -0.000000416 38 1 -0.000001093 0.000000294 -0.000000382 39 1 -0.000000959 0.000000273 -0.000000321 40 1 0.000000437 -0.000000188 0.000000195 41 1 0.000000290 -0.000000198 0.000000143 42 1 0.000000407 -0.000000823 0.000000323 43 1 -0.000000204 -0.000000965 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001410 RMS 0.000000460 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 0.000000033 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 51 DE= 2.55D-11 DEPred=-4.98D-12 R=-5.12D+00 Trust test=-5.12D+00 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00056 0.00268 0.00343 0.00826 0.01095 Eigenvalues --- 0.01306 0.01527 0.01581 0.01683 0.01808 Eigenvalues --- 0.01889 0.01930 0.01973 0.02091 0.02106 Eigenvalues --- 0.02120 0.02170 0.02197 0.02204 0.02209 Eigenvalues --- 0.02226 0.02233 0.02243 0.02377 0.02417 Eigenvalues --- 0.02462 0.02529 0.02537 0.02580 0.02616 Eigenvalues --- 0.02873 0.03789 0.04254 0.05238 0.05696 Eigenvalues --- 0.05811 0.05894 0.06554 0.06615 0.07478 Eigenvalues --- 0.08189 0.08583 0.09279 0.10448 0.12353 Eigenvalues --- 0.13089 0.14450 0.15791 0.15923 0.15986 Eigenvalues --- 0.15998 0.16001 0.16007 0.16020 0.16080 Eigenvalues --- 0.16738 0.17852 0.18383 0.19670 0.21014 Eigenvalues --- 0.22013 0.22591 0.22780 0.22921 0.23815 Eigenvalues --- 0.23945 0.24175 0.24333 0.24493 0.24997 Eigenvalues --- 0.25134 0.25719 0.25865 0.26841 0.28010 Eigenvalues --- 0.29187 0.29925 0.30750 0.31898 0.32672 Eigenvalues --- 0.33285 0.34245 0.34379 0.35000 0.35098 Eigenvalues --- 0.35205 0.35336 0.35363 0.35426 0.35469 Eigenvalues --- 0.35486 0.35633 0.35652 0.35747 0.35875 Eigenvalues --- 0.36062 0.36249 0.36756 0.41365 0.42691 Eigenvalues --- 0.42775 0.43991 0.44256 0.46103 0.46594 Eigenvalues --- 0.46912 0.47851 0.48429 0.49061 0.49659 Eigenvalues --- 0.50215 0.51318 0.51921 0.52955 0.53702 Eigenvalues --- 0.54576 0.56399 0.57302 0.58788 0.60687 Eigenvalues --- 0.64956 0.67677 1.34231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.21851808D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42717 0.57283 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 -0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 -0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 -0.00000 0.00000 0.00000 2.56077 R10 2.49343 0.00000 -0.00000 0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 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-0.00000 0.00000 -0.00000 -0.00000 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 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=-2.446856D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681375 5.296134 7.291142 2 9 0 -1.137531 7.905018 3.756139 3 9 0 3.818364 9.714338 3.895160 4 8 0 3.133396 5.687220 4.876695 5 1 0 3.391147 5.429056 3.965715 6 7 0 5.358896 7.366260 0.981251 7 7 0 4.540801 5.973090 2.545042 8 7 0 5.011681 7.104859 3.122680 9 7 0 2.004546 7.550154 8.468184 10 7 0 -0.402242 9.353916 15.460035 11 6 0 4.769142 6.181539 1.262313 12 6 0 5.489060 7.920793 2.171435 13 6 0 4.924410 7.275533 4.563121 14 6 0 3.515675 7.001725 5.052189 15 6 0 2.372613 8.051833 4.905975 16 6 0 1.032754 7.532438 4.538639 17 6 0 0.076644 8.366358 4.096376 18 6 0 0.271834 9.798996 4.214815 19 6 0 1.548651 10.216410 4.189291 20 6 0 2.585986 9.405630 4.365750 21 6 0 3.013394 7.630610 6.283466 22 6 0 2.262694 6.939591 7.351494 23 6 0 1.047644 5.496001 8.873046 24 6 0 1.313248 6.747718 9.348476 25 6 0 0.937736 7.291094 10.666803 26 6 0 0.270467 6.511196 11.617374 27 6 0 -0.076393 7.036772 12.849104 28 6 0 0.242485 8.363437 13.153810 29 6 0 0.909747 9.151780 12.212996 30 6 0 1.251836 8.616336 10.983081 31 6 0 -0.114387 8.912074 14.430056 32 1 0 4.500575 5.453287 0.510670 33 1 0 5.907933 8.892240 2.387986 34 1 0 0.829462 6.475479 4.642599 35 1 0 -0.577655 10.416234 4.500412 36 1 0 3.614109 8.436802 6.691003 37 1 0 0.524781 4.685887 9.358422 38 1 0 0.017895 5.479848 11.399601 39 1 0 -0.593077 6.424997 13.579455 40 1 0 1.156637 10.180303 12.449788 41 1 0 1.768574 9.220224 10.247990 42 1 0 5.254252 8.281116 4.805017 43 1 0 5.585837 6.551672 5.046405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220034 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844446 4.941163 4.201223 0.000000 5 H 3.741585 5.165581 4.307103 0.981309 0.000000 6 N 7.591068 7.084759 4.046922 4.790251 4.065934 7 N 5.582119 6.119032 4.042484 2.738451 1.906827 8 N 5.633694 6.233324 2.971550 2.935000 2.478942 9 N 2.563294 5.674676 5.374586 4.200431 5.166618 10 N 9.356167 11.816138 12.316239 11.745317 12.724532 11 C 6.831181 6.639151 4.507386 3.997971 3.126257 12 C 6.899182 6.813460 2.996541 4.225687 3.718795 13 C 4.677329 6.147731 2.759942 2.414291 2.473311 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709543 3.696591 2.424019 2.484158 2.966556 16 C 3.605280 2.336933 3.596439 2.816347 3.211616 17 C 4.712533 1.342690 3.982211 4.138890 4.430659 18 C 5.632616 2.404963 3.561912 5.053051 5.374806 19 C 5.817922 3.570116 2.343115 4.847423 5.134544 20 C 5.124861 4.060547 1.354810 3.793060 4.076942 21 C 2.870447 4.867531 3.270154 2.402118 3.218929 22 C 1.744284 5.041840 4.697401 2.907093 3.875387 23 C 1.715803 6.063093 7.088766 4.511956 5.438601 24 C 2.544649 6.214490 6.694408 4.943119 5.918670 25 C 3.990984 7.241610 7.747598 6.396772 7.375025 26 C 4.709917 8.107048 9.081866 7.369672 8.334120 27 C 6.083627 9.195753 10.124802 8.699618 9.670739 28 C 6.771235 9.509512 10.016708 9.166796 10.146219 29 C 6.299688 8.790005 8.829662 8.412438 9.382626 30 C 4.983840 7.644850 7.617828 7.029079 7.998677 31 C 8.201456 10.770027 11.273606 10.593135 11.572494 32 H 7.344889 6.952143 5.484226 4.581056 3.628878 33 H 7.405182 7.244654 2.704389 4.915677 4.562575 34 H 3.021819 2.588137 4.470169 2.446276 2.848755 35 H 6.253545 2.678360 4.492657 6.023045 6.396033 36 H 3.736232 5.610196 3.080674 3.329115 4.064904 37 H 2.446171 6.671706 8.122822 5.281422 6.152206 38 H 4.436254 8.101788 9.417595 7.231712 8.163582 39 H 6.781618 9.949092 11.138498 9.495734 10.454183 40 H 7.123348 9.274678 8.971263 9.024806 9.977318 41 H 4.914167 7.233211 6.693597 6.572342 7.514831 42 H 5.277915 6.488180 2.223452 3.351338 3.508537 43 H 4.675473 6.978539 3.801551 2.605868 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633501 6.149436 0.000000 10 N 15.709126 14.235894 13.659397 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206126 14.606442 13 C 3.609266 2.432316 1.453140 4.883701 12.305918 14 C 4.483623 2.897371 2.443701 3.775355 11.366887 15 C 4.979092 3.820500 3.322887 3.616142 10.990150 16 C 5.603403 4.325782 4.244953 4.047965 11.164850 17 C 6.213403 5.297459 5.185947 4.847236 11.416538 18 C 6.500179 5.970743 5.560331 5.113779 11.274194 19 C 5.738714 5.446310 4.776190 5.062183 11.470813 20 C 4.827307 4.349554 3.566899 4.539915 11.489792 21 C 5.803856 4.365336 3.776259 2.407746 9.942120 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185052 7.243852 7.167198 2.301982 7.770077 24 C 9.314522 7.569932 7.250276 1.377212 6.861947 25 C 10.647169 8.982328 8.575867 2.457462 5.387564 26 C 11.821606 10.041540 9.746352 3.742174 4.826969 27 C 13.057445 11.341235 10.977088 4.877123 3.506036 28 C 13.241722 11.693384 11.178229 5.071625 2.591407 29 C 12.212089 10.805460 10.180845 4.217512 3.507909 30 C 10.884265 9.434222 8.843467 2.833377 4.829401 31 C 14.601943 13.098167 12.545890 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348907 14.522738 34 H 5.891921 4.292573 4.494133 4.143773 11.261412 35 H 7.545162 7.054332 6.641086 5.534022 11.012385 36 H 6.065609 4.910970 4.057118 2.556406 9.688554 37 H 10.036436 8.012955 8.054078 3.344586 7.738187 38 H 11.858619 9.955058 9.802345 4.101969 5.627791 39 H 13.965196 12.178637 11.883588 5.842835 3.485909 40 H 12.534159 11.280833 10.550576 4.846628 3.489213 41 H 10.109404 8.807073 8.109412 2.452046 5.647630 42 H 3.933077 3.308093 2.067046 4.951130 12.110996 43 H 4.152172 2.771944 2.082400 5.052839 12.335045 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610772 1.516144 0.000000 15 C 4.745274 4.148147 2.689212 1.559068 0.000000 16 C 5.149741 5.060942 3.900204 2.590422 1.483216 17 C 5.901261 5.761785 4.990850 3.821352 2.454761 18 C 6.482980 5.909525 5.304304 4.364450 2.818431 19 C 5.934555 4.986825 4.492690 3.866261 2.424448 20 C 4.979182 3.930343 3.169306 2.667261 1.473139 21 C 5.513115 4.808526 2.595698 1.470995 1.576550 22 C 6.628352 6.181036 3.869447 2.619280 2.688815 23 C 8.499574 8.397463 6.063951 4.791381 4.901578 24 C 8.811912 8.385907 6.018198 4.834593 4.749609 25 C 10.215440 9.658278 7.290319 6.184933 5.985376 26 C 11.294868 10.883310 8.485628 7.339868 7.199685 27 C 12.588263 12.073458 9.681041 8.584642 8.373845 28 C 12.909647 12.179287 9.843977 8.843319 8.524161 29 C 11.984771 11.104881 8.840725 7.917750 7.532756 30 C 10.620405 9.802191 7.516744 6.550376 6.205322 31 C 14.307136 13.514994 11.199293 10.235780 9.880957 32 H 1.080485 3.134299 4.463472 4.898273 5.531670 33 H 3.148315 1.079842 2.883101 4.049064 4.420978 34 H 5.199405 5.468769 4.173129 2.767750 2.221615 35 H 7.550243 6.961062 6.335666 5.358981 3.802494 36 H 5.990909 4.920183 2.755597 2.180561 2.208130 37 H 9.262751 9.314583 7.004136 5.731684 5.879486 38 H 11.217456 11.002313 8.604408 7.405418 7.370683 39 H 13.435946 13.014327 10.604733 9.483076 9.309735 40 H 12.417725 11.380677 9.210500 8.390047 7.932092 41 H 9.948840 8.986728 6.786668 5.913582 5.501557 42 H 4.146601 2.668468 1.085590 2.172690 2.892508 43 H 3.888874 3.185798 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635575 2.647831 22 C 3.126720 4.172562 4.688121 4.609440 3.885941 23 C 4.788986 5.656710 6.388801 6.668646 6.161770 24 C 4.881495 5.633271 6.062122 6.221289 5.788948 25 C 6.133651 6.713284 6.954218 7.133643 6.847719 26 C 7.192532 7.748846 8.099847 8.398738 8.144043 27 C 8.398793 8.854460 9.072051 9.367136 9.201470 28 C 8.691160 9.058952 9.053581 9.246739 9.154679 29 C 7.844308 8.196980 8.049642 8.119205 8.028293 30 C 6.538629 6.990727 6.940354 6.985980 6.796470 31 C 10.052834 10.349843 10.260944 10.456590 10.431964 32 H 5.707292 6.396439 7.105499 6.703242 5.843656 33 H 5.499249 6.099105 5.993757 4.899129 3.900058 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376972 3.700228 2.720747 37 H 5.620605 6.437066 7.257036 7.639039 7.172957 38 H 7.232971 7.853183 8.386935 8.761667 8.454697 39 H 9.252357 9.702896 9.991418 10.350701 10.192300 40 H 8.343429 8.616047 8.291143 8.269873 8.245897 41 H 5.998895 6.436930 6.242949 6.143989 5.941657 42 H 4.295639 5.226572 5.241830 4.225631 2.928674 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472914 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704826 4.230439 32 H 6.346465 7.349428 9.047314 9.483746 10.918718 33 H 5.014462 6.460420 8.787085 8.611535 9.788020 34 H 2.965861 3.099624 4.347834 4.738506 6.080130 35 H 4.882071 5.318205 6.780135 6.366887 7.077237 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141512 5.894714 4.628747 3.402129 41 H 4.449034 3.719561 4.034855 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206919 7.346631 43 H 3.051539 4.062905 6.029330 6.066405 7.330789 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254925 13.654644 12.787390 11.411861 33 H 11.073934 12.193848 12.177023 11.026335 9.779112 34 H 6.997231 8.275406 8.737828 8.029941 6.705474 35 H 8.162095 9.020681 8.931288 7.955826 6.972207 36 H 6.257559 7.314513 7.289795 6.190087 4.902500 37 H 2.915355 4.251228 5.292357 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624323 9.729929 9.737912 8.631972 7.368866 43 H 8.451771 9.652890 9.877445 8.943513 7.634824 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464034 4.163096 0.000000 34 H 10.130260 5.620924 6.059281 0.000000 35 H 10.053604 8.144772 6.989117 4.186854 0.000000 36 H 8.603518 6.919805 4.897449 3.974545 5.127156 37 H 6.632546 9.730291 9.760057 5.053163 7.592925 38 H 4.580538 11.775566 11.293634 6.878008 8.504198 39 H 2.671745 14.059967 13.175713 9.049506 9.917623 40 H 2.673083 13.269105 11.201508 8.647830 8.139779 41 H 4.596757 10.792083 8.889406 6.311574 6.322174 42 H 11.039102 5.196736 2.577365 4.781785 6.217930 43 H 11.230181 4.791361 3.556571 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621724 2.248048 0.000000 39 H 8.318567 4.700131 2.453234 0.000000 40 H 6.499428 6.335961 4.949131 4.294179 0.000000 41 H 4.083125 4.785245 4.287364 4.948671 2.478736 42 H 2.504246 7.485123 8.874405 10.706409 8.879183 43 H 3.185299 6.905718 8.515508 10.536032 9.359212 41 42 43 41 H 0.000000 42 H 6.531296 0.000000 43 H 6.982060 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185737 0.0636831 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571552994 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000005 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3025. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2252 181. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3025. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2641 2481. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 2 cycles NFock= 2 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 -0.000000822 0.000000091 -0.000000263 2 9 0.000000388 0.000001421 -0.000000232 3 9 0.000000996 -0.000000255 0.000000327 4 8 -0.000000482 -0.000000113 -0.000000094 5 1 -0.000000471 -0.000000134 -0.000000125 6 7 0.000000376 -0.000000453 0.000000212 7 7 -0.000000105 -0.000000391 0.000000055 8 7 0.000000142 -0.000000569 0.000000174 9 7 -0.000000161 -0.000000123 0.000000034 10 7 -0.000000071 -0.000000015 -0.000000127 11 6 -0.000000004 -0.000000352 0.000000094 12 6 0.000000444 -0.000000651 0.000000318 13 6 0.000000084 -0.000000705 0.000000172 14 6 -0.000000030 -0.000000270 0.000000027 15 6 0.000000335 0.000000104 0.000000072 16 6 0.000000136 0.000000611 -0.000000102 17 6 0.000000489 0.000001009 -0.000000107 18 6 0.000000978 0.000000889 0.000000075 19 6 0.000001004 0.000000459 0.000000201 20 6 0.000000809 0.000000126 0.000000234 21 6 0.000000063 -0.000000230 0.000000056 22 6 -0.000000259 -0.000000055 -0.000000030 23 6 -0.000000863 0.000000217 -0.000000277 24 6 -0.000000465 0.000000056 -0.000000158 25 6 -0.000000412 0.000000035 -0.000000127 26 6 -0.000000675 0.000000183 -0.000000321 27 6 -0.000000682 -0.000000029 -0.000000287 28 6 -0.000000218 -0.000000005 -0.000000178 29 6 0.000000167 0.000000009 -0.000000106 30 6 -0.000000018 -0.000000150 -0.000000030 31 6 -0.000000272 0.000000183 0.000000313 32 1 -0.000000187 -0.000000163 -0.000000026 33 1 0.000000787 -0.000000801 0.000000425 34 1 -0.000000183 0.000000657 -0.000000212 35 1 0.000001163 0.000001140 0.000000044 36 1 0.000000318 -0.000000459 0.000000201 37 1 -0.000001165 0.000000317 -0.000000427 38 1 -0.000001056 0.000000290 -0.000000357 39 1 -0.000000928 0.000000263 -0.000000286 40 1 0.000000399 -0.000000165 0.000000196 41 1 0.000000252 -0.000000186 0.000000139 42 1 0.000000401 -0.000000825 0.000000322 43 1 -0.000000199 -0.000000962 0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001421 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000042 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 52 DE= -1.77D-11 DEPred=-2.45D-12 R= 7.25D+00 Trust test= 7.25D+00 RLast= 1.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00082 0.00264 0.00388 0.00749 0.01122 Eigenvalues --- 0.01326 0.01520 0.01552 0.01684 0.01808 Eigenvalues --- 0.01889 0.01927 0.01986 0.02092 0.02109 Eigenvalues --- 0.02119 0.02170 0.02196 0.02206 0.02209 Eigenvalues --- 0.02226 0.02234 0.02243 0.02387 0.02414 Eigenvalues --- 0.02455 0.02508 0.02537 0.02579 0.02616 Eigenvalues --- 0.02849 0.03725 0.04098 0.05123 0.05695 Eigenvalues --- 0.05798 0.05880 0.06547 0.06611 0.07464 Eigenvalues --- 0.08226 0.08359 0.09269 0.10445 0.12318 Eigenvalues --- 0.13081 0.13905 0.15796 0.15897 0.15986 Eigenvalues --- 0.15999 0.16001 0.16009 0.16020 0.16081 Eigenvalues --- 0.16661 0.17817 0.18430 0.19598 0.20999 Eigenvalues --- 0.22001 0.22419 0.22778 0.22911 0.23801 Eigenvalues --- 0.23852 0.24158 0.24315 0.24494 0.24995 Eigenvalues --- 0.25124 0.25558 0.25878 0.26637 0.27981 Eigenvalues --- 0.28886 0.29879 0.30783 0.31871 0.32650 Eigenvalues --- 0.33288 0.34146 0.34369 0.34958 0.35038 Eigenvalues --- 0.35179 0.35330 0.35363 0.35426 0.35468 Eigenvalues --- 0.35485 0.35628 0.35638 0.35734 0.35870 Eigenvalues --- 0.36064 0.36245 0.36706 0.41302 0.42252 Eigenvalues --- 0.42743 0.42885 0.44186 0.46104 0.46567 Eigenvalues --- 0.46877 0.47794 0.48405 0.48979 0.49526 Eigenvalues --- 0.50044 0.51264 0.51849 0.52896 0.53583 Eigenvalues --- 0.54558 0.56316 0.57123 0.58786 0.60684 Eigenvalues --- 0.64954 0.67690 1.33321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.85447844D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51220 0.48780 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 -0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 -0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.848557D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681368 5.296136 7.291140 2 9 0 -1.137530 7.905019 3.756135 3 9 0 3.818363 9.714340 3.895160 4 8 0 3.133396 5.687220 4.876694 5 1 0 3.391150 5.429055 3.965716 6 7 0 5.358895 7.366258 0.981252 7 7 0 4.540809 5.973085 2.545046 8 7 0 5.011683 7.104858 3.122682 9 7 0 2.004545 7.550154 8.468184 10 7 0 -0.402234 9.353913 15.460038 11 6 0 4.769148 6.181534 1.262316 12 6 0 5.489056 7.920794 2.171435 13 6 0 4.924410 7.275535 4.563122 14 6 0 3.515675 7.001726 5.052188 15 6 0 2.372612 8.051833 4.905974 16 6 0 1.032754 7.532439 4.538636 17 6 0 0.076644 8.366359 4.096373 18 6 0 0.271834 9.798997 4.214813 19 6 0 1.548650 10.216411 4.189290 20 6 0 2.585985 9.405631 4.365750 21 6 0 3.013392 7.630611 6.283465 22 6 0 2.262691 6.939592 7.351493 23 6 0 1.047639 5.496003 8.873044 24 6 0 1.313245 6.747719 9.348475 25 6 0 0.937735 7.291094 10.666803 26 6 0 0.270468 6.511195 11.617375 27 6 0 -0.076391 7.036771 12.849105 28 6 0 0.242489 8.363436 13.153811 29 6 0 0.909749 9.151779 12.212997 30 6 0 1.251835 8.616336 10.983081 31 6 0 -0.114382 8.912072 14.430059 32 1 0 4.500585 5.453279 0.510674 33 1 0 5.907924 8.892244 2.387984 34 1 0 0.829462 6.475479 4.642595 35 1 0 -0.577656 10.416235 4.500411 36 1 0 3.614107 8.436803 6.691003 37 1 0 0.524774 4.685889 9.358419 38 1 0 0.017895 5.479848 11.399601 39 1 0 -0.593074 6.424995 13.579457 40 1 0 1.156640 10.180302 12.449789 41 1 0 1.768573 9.220224 10.247990 42 1 0 5.254250 8.281118 4.805017 43 1 0 5.585837 6.551674 5.046408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220031 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844447 4.941163 4.201223 0.000000 5 H 3.741586 5.165585 4.307105 0.981309 0.000000 6 N 7.591066 7.084757 4.046923 4.790249 4.065931 7 N 5.582121 6.119039 4.042490 2.738451 1.906827 8 N 5.633694 6.233325 2.971553 2.934999 2.478941 9 N 2.563294 5.674678 5.374586 4.200431 5.166619 10 N 9.356167 11.816146 12.316239 11.745317 12.724532 11 C 6.831181 6.639155 4.507391 3.997970 3.126256 12 C 6.899181 6.813455 2.996540 4.225685 3.718792 13 C 4.677330 6.147731 2.759943 2.414291 2.473311 14 C 3.359557 4.914062 2.964558 1.380167 1.915521 15 C 3.709542 3.696591 2.424019 2.484158 2.966558 16 C 3.605278 2.336933 3.596439 2.816347 3.211618 17 C 4.712530 1.342690 3.982211 4.138890 4.430662 18 C 5.632613 2.404963 3.561912 5.053052 5.374809 19 C 5.817920 3.570115 2.343115 4.847423 5.134546 20 C 5.124860 4.060546 1.354810 3.793060 4.076944 21 C 2.870447 4.867531 3.270154 2.402118 3.218930 22 C 1.744284 5.041840 4.697401 2.907093 3.875387 23 C 1.715803 6.063092 7.088766 4.511957 5.438602 24 C 2.544649 6.214492 6.694408 4.943119 5.918670 25 C 3.990984 7.241613 7.747598 6.396772 7.375025 26 C 4.709917 8.107052 9.081866 7.369672 8.334121 27 C 6.083627 9.195759 10.124802 8.699618 9.670739 28 C 6.771235 9.509518 10.016708 9.166796 10.146219 29 C 6.299688 8.790011 8.829662 8.412438 9.382626 30 C 4.983840 7.644854 7.617828 7.029078 7.998677 31 C 8.201456 10.770035 11.273607 10.593135 11.572495 32 H 7.344889 6.952150 5.484233 4.581055 3.628877 33 H 7.405181 7.244645 2.704383 4.915675 4.562572 34 H 3.021818 2.588137 4.470168 2.446276 2.848757 35 H 6.253540 2.678360 4.492657 6.023045 6.396036 36 H 3.736233 5.610196 3.080675 3.329115 4.064904 37 H 2.446171 6.671704 8.122822 5.281423 6.152207 38 H 4.436254 8.101792 9.417596 7.231712 8.163582 39 H 6.781618 9.949098 11.138499 9.495734 10.454183 40 H 7.123348 9.274684 8.971263 9.024805 9.977318 41 H 4.914167 7.233214 6.693597 6.572342 7.514831 42 H 5.277917 6.488179 2.223451 3.351338 3.508537 43 H 4.675476 6.978540 3.801551 2.605869 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633502 6.149436 0.000000 10 N 15.709126 14.235895 13.659396 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439640 12 C 1.319465 2.198255 1.341084 7.206125 14.606440 13 C 3.609266 2.432315 1.453140 4.883701 12.305916 14 C 4.483622 2.897373 2.443701 3.775356 11.366887 15 C 4.979090 3.820504 3.322888 3.616144 10.990153 16 C 5.603400 4.325788 4.244953 4.047967 11.164855 17 C 6.213401 5.297466 5.185949 4.847238 11.416544 18 C 6.500179 5.970752 5.560333 5.113779 11.274198 19 C 5.738715 5.446317 4.776192 5.062183 11.470815 20 C 4.827308 4.349560 3.566901 4.539915 11.489794 21 C 5.803855 4.365338 3.776259 2.407746 9.942121 22 C 7.095667 5.406098 5.046495 1.298624 8.870134 23 C 9.185051 7.243853 7.167198 2.301982 7.770077 24 C 9.314521 7.569933 7.250276 1.377211 6.861947 25 C 10.647168 8.982329 8.575867 2.457462 5.387564 26 C 11.821604 10.041540 9.746351 3.742174 4.826969 27 C 13.057444 11.341235 10.977087 4.877123 3.506036 28 C 13.241721 11.693385 11.178229 5.071625 2.591408 29 C 12.212088 10.805461 10.180844 4.217512 3.507910 30 C 10.884264 9.434223 8.843466 2.833377 4.829401 31 C 14.601942 13.098167 12.545889 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130206 7.348905 14.522735 34 H 5.891917 4.292576 4.494132 4.143776 11.261418 35 H 7.545162 7.054340 6.641088 5.534022 11.012390 36 H 6.065609 4.910972 4.057119 2.556405 9.688553 37 H 10.036435 8.012956 8.054079 3.344586 7.738188 38 H 11.858618 9.955058 9.802345 4.101969 5.627792 39 H 13.965195 12.178637 11.883587 5.842835 3.485909 40 H 12.534159 11.280834 10.550575 4.846628 3.489213 41 H 10.109403 8.807074 8.109411 2.452045 5.647630 42 H 3.933077 3.308094 2.067046 4.951129 12.110994 43 H 4.152173 2.771942 2.082400 5.052837 12.335041 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540739 0.000000 14 C 4.075174 3.610770 1.516144 0.000000 15 C 4.745276 4.148144 2.689212 1.559068 0.000000 16 C 5.149744 5.060938 3.900204 2.590422 1.483216 17 C 5.901265 5.761781 4.990850 3.821352 2.454761 18 C 6.482987 5.909522 5.304305 4.364450 2.818431 19 C 5.934562 4.986823 4.492690 3.866261 2.424448 20 C 4.979187 3.930341 3.169306 2.667261 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576550 22 C 6.628352 6.181035 3.869447 2.619281 2.688815 23 C 8.499574 8.397462 6.063952 4.791382 4.901578 24 C 8.811912 8.385905 6.018198 4.834594 4.749610 25 C 10.215440 9.658277 7.290318 6.184933 5.985378 26 C 11.294868 10.883309 8.485627 7.339868 7.199686 27 C 12.588263 12.073456 9.681040 8.584642 8.373847 28 C 12.909648 12.179285 9.843976 8.843319 8.524163 29 C 11.984771 11.104880 8.840723 7.917750 7.532758 30 C 10.620406 9.802189 7.516743 6.550375 6.205323 31 C 14.307137 13.514992 11.199291 10.235780 9.880959 32 H 1.080485 3.134299 4.463472 4.898274 5.531674 33 H 3.148315 1.079842 2.883101 4.049061 4.420972 34 H 5.199405 5.468764 4.173129 2.767750 2.221615 35 H 7.550249 6.961059 6.335666 5.358981 3.802494 36 H 5.990910 4.920182 2.755597 2.180561 2.208130 37 H 9.262751 9.314582 7.004137 5.731685 5.879486 38 H 11.217456 11.002312 8.604407 7.405418 7.370684 39 H 13.435946 13.014326 10.604731 9.483076 9.309737 40 H 12.417726 11.380675 9.210498 8.390047 7.932094 41 H 9.948840 8.986726 6.786667 5.913582 5.501558 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185800 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635575 2.647831 22 C 3.126720 4.172562 4.688120 4.609439 3.885940 23 C 4.788986 5.656709 6.388798 6.668644 6.161770 24 C 4.881497 5.633272 6.062122 6.221288 5.788948 25 C 6.133653 6.713287 6.954219 7.133643 6.847719 26 C 7.192535 7.748849 8.099849 8.398739 8.144043 27 C 8.398797 8.854465 9.072053 9.367137 9.201471 28 C 8.691164 9.058957 9.053584 9.246741 9.154680 29 C 7.844311 8.196983 8.049644 8.119206 8.028294 30 C 6.538631 6.990730 6.940356 6.985981 6.796471 31 C 10.052838 10.349848 10.260947 10.456592 10.431965 32 H 5.707297 6.396446 7.105508 6.703250 5.843662 33 H 5.499242 6.099096 5.993749 4.899122 3.900052 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376971 3.700227 2.720747 37 H 5.620605 6.437064 7.257033 7.639037 7.172956 38 H 7.232974 7.853186 8.386936 8.761667 8.454698 39 H 9.252361 9.702901 9.991421 10.350702 10.192301 40 H 8.343433 8.616051 8.291146 8.269874 8.245898 41 H 5.998898 6.436933 6.242950 6.143989 5.941657 42 H 4.295639 5.226571 5.241829 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472914 5.509850 4.953686 3.761356 2.419432 30 C 5.114794 4.125740 3.772325 2.483432 1.398198 31 C 8.819983 7.723163 6.625726 5.704826 4.230439 32 H 6.346466 7.349429 9.047314 9.483746 10.918719 33 H 5.014460 6.460417 8.787083 8.611533 9.788018 34 H 2.965862 3.099625 4.347836 4.738509 6.080134 35 H 4.882070 5.318203 6.780131 6.366886 7.077238 36 H 1.084846 2.122314 4.471730 3.899889 4.927738 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926182 6.141512 5.894714 4.628747 3.402129 41 H 4.449034 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480840 6.206919 7.346631 43 H 3.051539 4.062905 6.029331 6.066404 7.330786 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418753 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254925 13.654645 12.787391 11.411863 33 H 11.073931 12.193845 12.177021 11.026332 9.779109 34 H 6.997236 8.275412 8.737833 8.029945 6.705478 35 H 8.162096 9.020684 8.931291 7.955829 6.972208 36 H 6.257558 7.314512 7.289793 6.190086 4.902499 37 H 2.915355 4.251228 5.292357 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624322 9.729928 9.737910 8.631971 7.368865 43 H 8.451769 9.652887 9.877441 8.943509 7.634821 31 32 33 34 35 31 C 0.000000 32 H 15.066866 0.000000 33 H 13.464031 4.163096 0.000000 34 H 10.130266 5.620926 6.059274 0.000000 35 H 10.053608 8.144781 6.989109 4.186854 0.000000 36 H 8.603517 6.919807 4.897447 3.974546 5.127154 37 H 6.632547 9.730291 9.760055 5.053164 7.592921 38 H 4.580539 11.775566 11.293632 6.878012 8.504200 39 H 2.671745 14.059967 13.175710 9.049512 9.917626 40 H 2.673083 13.269106 11.201505 8.647834 8.139782 41 H 4.596757 10.792084 8.889403 6.311578 6.322175 42 H 11.039101 5.196736 2.577365 4.781785 6.217929 43 H 11.230177 4.791359 3.556574 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621723 2.248048 0.000000 39 H 8.318566 4.700131 2.453234 0.000000 40 H 6.499427 6.335961 4.949131 4.294179 0.000000 41 H 4.083124 4.785245 4.287364 4.948672 2.478736 42 H 2.504247 7.485124 8.874405 10.706408 8.879181 43 H 3.185298 6.905719 8.515506 10.536029 9.359208 41 42 43 41 H 0.000000 42 H 6.531295 0.000000 43 H 6.982057 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185735 0.0636831 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3570375872 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000007 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1007. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2851 559. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2160. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2763 1241. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000777 0.000000126 -0.000000262 2 9 0.000000336 0.000001400 -0.000000238 3 9 0.000000951 -0.000000259 0.000000332 4 8 -0.000000473 -0.000000113 -0.000000126 5 1 -0.000000487 -0.000000113 -0.000000091 6 7 0.000000428 -0.000000508 0.000000216 7 7 -0.000000246 -0.000000333 0.000000034 8 7 0.000000149 -0.000000597 0.000000174 9 7 -0.000000163 -0.000000076 -0.000000047 10 7 -0.000000124 0.000000042 -0.000000005 11 6 -0.000000037 -0.000000307 0.000000066 12 6 0.000000538 -0.000000670 0.000000336 13 6 0.000000082 -0.000000682 0.000000208 14 6 -0.000000047 -0.000000297 0.000000059 15 6 0.000000314 0.000000128 0.000000054 16 6 0.000000179 0.000000605 -0.000000083 17 6 0.000000517 0.000000994 -0.000000075 18 6 0.000000946 0.000000871 0.000000048 19 6 0.000001082 0.000000507 0.000000185 20 6 0.000000834 0.000000078 0.000000240 21 6 0.000000058 -0.000000229 0.000000064 22 6 -0.000000241 -0.000000087 -0.000000057 23 6 -0.000000842 0.000000164 -0.000000297 24 6 -0.000000474 0.000000041 -0.000000152 25 6 -0.000000400 0.000000055 -0.000000116 26 6 -0.000000750 0.000000179 -0.000000224 27 6 -0.000000651 0.000000271 -0.000000200 28 6 -0.000000260 0.000000041 -0.000000054 29 6 0.000000042 -0.000000142 0.000000134 30 6 0.000000010 -0.000000079 0.000000056 31 6 -0.000000106 -0.000000051 -0.000000240 32 1 -0.000000208 -0.000000148 -0.000000021 33 1 0.000000815 -0.000000818 0.000000430 34 1 -0.000000188 0.000000679 -0.000000213 35 1 0.000001147 0.000001151 0.000000052 36 1 0.000000300 -0.000000461 0.000000200 37 1 -0.000001167 0.000000302 -0.000000415 38 1 -0.000001070 0.000000272 -0.000000384 39 1 -0.000000921 0.000000281 -0.000000358 40 1 0.000000411 -0.000000225 0.000000158 41 1 0.000000281 -0.000000191 0.000000121 42 1 0.000000403 -0.000000836 0.000000317 43 1 -0.000000192 -0.000000965 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001400 RMS 0.000000457 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 0.000000030 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 53 DE= -3.18D-12 DEPred=-2.85D-12 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00076 0.00245 0.00294 0.00793 0.01116 Eigenvalues --- 0.01307 0.01523 0.01569 0.01673 0.01810 Eigenvalues --- 0.01892 0.01935 0.01980 0.02092 0.02106 Eigenvalues --- 0.02120 0.02171 0.02196 0.02205 0.02221 Eigenvalues --- 0.02233 0.02241 0.02252 0.02375 0.02423 Eigenvalues --- 0.02453 0.02520 0.02538 0.02583 0.02615 Eigenvalues --- 0.02852 0.03735 0.04231 0.05247 0.05694 Eigenvalues --- 0.05805 0.05883 0.06543 0.06617 0.07471 Eigenvalues --- 0.08235 0.08583 0.09279 0.10479 0.12375 Eigenvalues --- 0.13087 0.14440 0.15802 0.15930 0.15986 Eigenvalues --- 0.15997 0.16001 0.16008 0.16024 0.16083 Eigenvalues --- 0.16769 0.17835 0.18457 0.19624 0.20997 Eigenvalues --- 0.22011 0.22556 0.22787 0.22934 0.23814 Eigenvalues --- 0.23946 0.24187 0.24347 0.24506 0.24995 Eigenvalues --- 0.25135 0.25705 0.25877 0.26803 0.28011 Eigenvalues --- 0.29165 0.29899 0.30791 0.31884 0.32659 Eigenvalues --- 0.33300 0.34226 0.34373 0.35004 0.35082 Eigenvalues --- 0.35237 0.35339 0.35365 0.35427 0.35470 Eigenvalues --- 0.35492 0.35630 0.35643 0.35740 0.35873 Eigenvalues --- 0.36065 0.36247 0.36734 0.41392 0.42689 Eigenvalues --- 0.42757 0.43995 0.44421 0.46105 0.46671 Eigenvalues --- 0.46912 0.47919 0.48426 0.49039 0.49644 Eigenvalues --- 0.50154 0.51317 0.51911 0.52945 0.53723 Eigenvalues --- 0.54582 0.56400 0.57378 0.58805 0.60747 Eigenvalues --- 0.64954 0.67700 1.33821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.63740031D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89058 0.10942 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 0.00000 -0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05147 -0.00000 0.00000 0.00000 0.00000 2.05147 R20 2.06580 0.00000 0.00000 0.00000 0.00000 2.06580 R21 2.94621 0.00000 0.00000 0.00000 0.00000 2.94621 R22 2.77978 0.00000 -0.00000 -0.00000 -0.00000 2.77978 R23 2.80287 -0.00000 -0.00000 -0.00000 -0.00000 2.80287 R24 2.78383 -0.00000 -0.00000 0.00000 0.00000 2.78383 R25 2.97925 -0.00000 -0.00000 -0.00000 -0.00000 2.97925 R26 2.53897 -0.00000 0.00000 0.00000 0.00000 2.53897 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74146 -0.00000 0.00000 -0.00000 -0.00000 2.74146 R29 2.53896 0.00000 0.00000 0.00000 0.00000 2.53896 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51026 0.00000 -0.00000 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-0.00000 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.272945D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681390 5.296126 7.291148 2 9 0 -1.137528 7.905030 3.756155 3 9 0 3.818373 9.714333 3.895163 4 8 0 3.133394 5.687217 4.876693 5 1 0 3.391134 5.429058 3.965709 6 7 0 5.358893 7.366262 0.981246 7 7 0 4.540777 5.973098 2.545031 8 7 0 5.011676 7.104856 3.122674 9 7 0 2.004552 7.550151 8.468186 10 7 0 -0.402270 9.353925 15.460022 11 6 0 4.769120 6.181550 1.262302 12 6 0 5.489068 7.920787 2.171433 13 6 0 4.924412 7.275524 4.563116 14 6 0 3.515678 7.001721 5.052188 15 6 0 2.372619 8.051833 4.905982 16 6 0 1.032757 7.532443 4.538649 17 6 0 0.076649 8.366366 4.096388 18 6 0 0.271844 9.799003 4.214825 19 6 0 1.548662 10.216413 4.189298 20 6 0 2.585995 9.405630 4.365756 21 6 0 3.013403 7.630605 6.283469 22 6 0 2.262703 6.939586 7.351498 23 6 0 1.047658 5.495994 8.873051 24 6 0 1.313256 6.747714 9.348479 25 6 0 0.937739 7.291092 10.666803 26 6 0 0.270486 6.511189 11.617381 27 6 0 -0.076382 7.036768 12.849108 28 6 0 0.242473 8.363441 13.153804 29 6 0 0.909719 9.151788 12.212983 30 6 0 1.251815 8.616342 10.983071 31 6 0 -0.114408 8.912080 14.430046 32 1 0 4.500539 5.453306 0.510655 33 1 0 5.907958 8.892226 2.387988 34 1 0 0.829461 6.475485 4.642611 35 1 0 -0.577642 10.416245 4.500424 36 1 0 3.614123 8.436794 6.691005 37 1 0 0.524796 4.685880 9.358428 38 1 0 0.017933 5.479835 11.399616 39 1 0 -0.593054 6.424988 13.579464 40 1 0 1.156591 10.180318 12.449767 41 1 0 1.768542 9.220234 10.247976 42 1 0 5.254259 8.281105 4.805014 43 1 0 5.585838 6.551658 5.046395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220044 0.000000 3 F 5.968246 5.277676 0.000000 4 O 2.844444 4.941161 4.201222 0.000000 5 H 3.741583 5.165573 4.307099 0.981309 0.000000 6 N 7.591071 7.084764 4.046920 4.790255 4.065938 7 N 5.582116 6.119014 4.042471 2.738449 1.906826 8 N 5.633692 6.233321 2.971546 2.935000 2.478944 9 N 2.563294 5.674667 5.374585 4.200432 5.166618 10 N 9.356166 11.816107 12.316236 11.745319 12.724532 11 C 6.831181 6.639140 4.507376 3.997972 3.126259 12 C 6.899184 6.813470 2.996545 4.225692 3.718799 13 C 4.677325 6.147730 2.759941 2.414290 2.473313 14 C 3.359554 4.914061 2.964557 1.380167 1.915520 15 C 3.709546 3.696591 2.424019 2.484159 2.966553 16 C 3.605286 2.336933 3.596439 2.816347 3.211610 17 C 4.712542 1.342690 3.982211 4.138889 4.430651 18 C 5.632627 2.404963 3.561912 5.053051 5.374798 19 C 5.817930 3.570116 2.343115 4.847423 5.134537 20 C 5.124866 4.060547 1.354810 3.793059 4.076937 21 C 2.870447 4.867531 3.270153 2.402118 3.218929 22 C 1.744284 5.041840 4.697401 2.907093 3.875386 23 C 1.715803 6.063095 7.088767 4.511956 5.438600 24 C 2.544649 6.214484 6.694407 4.943119 5.918669 25 C 3.990984 7.241596 7.747597 6.396772 7.375025 26 C 4.709917 8.107045 9.081866 7.369671 8.334120 27 C 6.083626 9.195744 10.124801 8.699618 9.670739 28 C 6.771235 9.509487 10.016706 9.166797 10.146219 29 C 6.299688 8.789970 8.829658 8.412440 9.382627 30 C 4.983840 7.644818 7.617824 7.029080 7.998678 31 C 8.201456 10.769999 11.273604 10.593136 11.572495 32 H 7.344889 6.952124 5.484213 4.581057 3.628879 33 H 7.405187 7.244675 2.704405 4.915683 4.562580 34 H 3.021824 2.588137 4.470169 2.446276 2.848750 35 H 6.253557 2.678360 4.492657 6.023045 6.396026 36 H 3.736231 5.610197 3.080674 3.329115 4.064904 37 H 2.446171 6.671709 8.122823 5.281421 6.152205 38 H 4.436253 8.101800 9.417597 7.231710 8.163580 39 H 6.781618 9.949089 11.138499 9.495733 10.454182 40 H 7.123348 9.274633 8.971258 9.024808 9.977319 41 H 4.914167 7.233170 6.693591 6.572344 7.514832 42 H 5.277912 6.488181 2.223453 3.351337 3.508538 43 H 4.675467 6.978538 3.801550 2.605866 2.691623 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206076 6.633498 6.149437 0.000000 10 N 15.709129 14.235895 13.659402 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838409 15.439639 12 C 1.319465 2.198255 1.341084 7.206131 14.606448 13 C 3.609266 2.432316 1.453140 4.883704 12.305927 14 C 4.483626 2.897367 2.443701 3.775356 11.366889 15 C 4.979096 3.820489 3.322886 3.616138 10.990141 16 C 5.603409 4.325769 4.244952 4.047957 11.164832 17 C 6.213407 5.297441 5.185944 4.847229 11.416514 18 C 6.500179 5.970725 5.560326 5.113775 11.274172 19 C 5.738713 5.446292 4.776185 5.062180 11.470799 20 C 4.827307 4.349539 3.566895 4.539913 11.489783 21 C 5.803858 4.365332 3.776259 2.407746 9.942121 22 C 7.095671 5.406093 5.046495 1.298624 8.870134 23 C 9.185056 7.243849 7.167197 2.301982 7.770077 24 C 9.314525 7.569930 7.250277 1.377212 6.861947 25 C 10.647172 8.982326 8.575869 2.457462 5.387564 26 C 11.821608 10.041538 9.746352 3.742174 4.826969 27 C 13.057448 11.341233 10.977090 4.877123 3.506036 28 C 13.241725 11.693384 11.178233 5.071625 2.591407 29 C 12.212092 10.805460 10.180850 4.217513 3.507910 30 C 10.884268 9.434222 8.843472 2.833377 4.829401 31 C 14.601946 13.098167 12.545895 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599360 16.209130 33 H 2.146849 3.227252 2.130206 7.348915 14.522748 34 H 5.891930 4.292564 4.494134 4.143763 11.261392 35 H 7.545162 7.054313 6.641082 5.534018 11.012359 36 H 6.065609 4.910967 4.057118 2.556409 9.688559 37 H 10.036440 8.012953 8.054078 3.344586 7.738187 38 H 11.858621 9.955054 9.802343 4.101969 5.627791 39 H 13.965199 12.178635 11.883589 5.842835 3.485909 40 H 12.534163 11.280834 10.550584 4.846629 3.489213 41 H 10.109407 8.807074 8.109418 2.452046 5.647630 42 H 3.933077 3.308093 2.067046 4.951132 12.111005 43 H 4.152170 2.771950 2.082400 5.052845 12.335062 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075173 3.610776 1.516144 0.000000 15 C 4.745269 4.148155 2.689212 1.559069 0.000000 16 C 5.149735 5.060952 3.900203 2.590422 1.483215 17 C 5.901250 5.761794 4.990849 3.821352 2.454761 18 C 6.482966 5.909532 5.304304 4.364450 2.818431 19 C 5.934541 4.986831 4.492689 3.866261 2.424448 20 C 4.979172 3.930350 3.169305 2.667261 1.473140 21 C 5.513113 4.808530 2.595698 1.470995 1.576550 22 C 6.628351 6.181040 3.869447 2.619280 2.688814 23 C 8.499575 8.397466 6.063950 4.791381 4.901579 24 C 8.811912 8.385911 6.018200 4.834594 4.749606 25 C 10.215439 9.658283 7.290323 6.184934 5.985372 26 C 11.294868 10.883314 8.485629 7.339868 7.199683 27 C 12.588263 12.073462 9.681044 8.584642 8.373841 28 C 12.909647 12.179293 9.843984 8.843321 8.524153 29 C 11.984770 11.104888 8.840735 7.917752 7.532746 30 C 10.620405 9.802198 7.516753 6.550378 6.205311 31 C 14.307136 13.515000 11.199301 10.235781 9.880948 32 H 1.080485 3.134299 4.463472 4.898271 5.531661 33 H 3.148315 1.079842 2.883101 4.049071 4.420993 34 H 5.199404 5.468781 4.173129 2.767750 2.221615 35 H 7.550228 6.961069 6.335665 5.358982 3.802494 36 H 5.990907 4.920185 2.755598 2.180561 2.208130 37 H 9.262751 9.314586 7.004134 5.731683 5.879487 38 H 11.217456 11.002315 8.604404 7.405417 7.370686 39 H 13.435946 13.014331 10.604734 9.483076 9.309733 40 H 12.417724 11.380685 9.210514 8.390050 7.932079 41 H 9.948839 8.986736 6.786681 5.913585 5.501543 42 H 4.146601 2.668467 1.085590 2.172690 2.892509 43 H 3.888877 3.185794 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641399 3.734862 4.061697 3.635577 2.647832 22 C 3.126718 4.172562 4.688123 4.609442 3.885941 23 C 4.788986 5.656713 6.388806 6.668651 6.161772 24 C 4.881490 5.633266 6.062120 6.221289 5.788947 25 C 6.133641 6.713274 6.954211 7.133639 6.847716 26 C 7.192529 7.748845 8.099850 8.398741 8.144043 27 C 8.398786 8.854454 9.072048 9.367135 9.201468 28 C 8.691144 9.058934 9.053565 9.246729 9.154673 29 C 7.844286 8.196951 8.049615 8.119187 8.028282 30 C 6.538608 6.990701 6.940330 6.985964 6.796460 31 C 10.052817 10.349821 10.260924 10.456577 10.431956 32 H 5.707281 6.396421 7.105478 6.703221 5.843641 33 H 5.499267 6.099125 5.993777 4.899148 3.900076 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387564 4.376974 3.700231 2.720748 37 H 5.620606 6.437070 7.257042 7.639044 7.172959 38 H 7.232975 7.853193 8.386948 8.761677 8.454702 39 H 9.252354 9.702895 9.991421 10.350704 10.192301 40 H 8.343402 8.616010 8.291106 8.269847 8.245882 41 H 5.998869 6.436895 6.242914 6.143964 5.941642 42 H 4.295640 5.226573 5.241831 4.225633 2.928675 43 H 4.685114 5.877656 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114796 4.125740 3.772325 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704826 4.230439 32 H 6.346461 7.349426 9.047313 9.483743 10.918715 33 H 5.014470 6.460427 8.787090 8.611542 9.788028 34 H 2.965859 3.099619 4.347831 4.738497 6.080118 35 H 4.882074 5.318208 6.780143 6.366887 7.077230 36 H 1.084846 2.122314 4.471730 3.899891 4.927741 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894714 4.628747 3.402129 41 H 4.449035 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480838 6.206921 7.346635 43 H 3.051540 4.062907 6.029329 6.066410 7.330797 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931967 13.254923 13.654640 12.787386 11.411858 33 H 11.073940 12.193855 12.177033 11.026346 9.779122 34 H 6.997225 8.275396 8.737810 8.029918 6.705452 35 H 8.162099 9.020679 8.931269 7.955794 6.972178 36 H 6.257559 7.314515 7.289799 6.190094 4.902506 37 H 2.915355 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624323 9.729931 9.737919 8.631983 7.368875 43 H 8.451773 9.652896 9.877458 8.943532 7.634841 31 32 33 34 35 31 C 0.000000 32 H 15.066861 0.000000 33 H 13.464043 4.163096 0.000000 34 H 10.130241 5.620918 6.059298 0.000000 35 H 10.053581 8.144749 6.989137 4.186854 0.000000 36 H 8.603522 6.919802 4.897454 3.974543 5.127159 37 H 6.632546 9.730291 9.760062 5.053161 7.592934 38 H 4.580538 11.775565 11.293638 6.878009 8.504216 39 H 2.671745 14.059965 13.175719 9.049500 9.917627 40 H 2.673083 13.269100 11.201521 8.647802 8.139734 41 H 4.596757 10.792078 8.889419 6.311548 6.322133 42 H 11.039111 5.196735 2.577365 4.781786 6.217931 43 H 11.230197 4.791365 3.556564 4.774093 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621722 2.248049 0.000000 39 H 8.318568 4.700131 2.453234 0.000000 40 H 6.499436 6.335960 4.949131 4.294179 0.000000 41 H 4.083134 4.785244 4.287364 4.948672 2.478736 42 H 2.504246 7.485121 8.874401 10.706410 8.879197 43 H 3.185301 6.905715 8.515503 10.536035 9.359237 41 42 43 41 H 0.000000 42 H 6.531310 0.000000 43 H 6.982084 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185743 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3574682375 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000011 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1688 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1224 349. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 3 cycles NFock= 3 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 -0.000000807 0.000000134 -0.000000238 2 9 0.000000282 0.000001397 -0.000000266 3 9 0.000001071 -0.000000212 0.000000307 4 8 -0.000000477 -0.000000070 -0.000000092 5 1 -0.000000469 -0.000000172 -0.000000143 6 7 0.000000340 -0.000000500 0.000000235 7 7 -0.000000079 -0.000000456 -0.000000013 8 7 0.000000193 -0.000000506 0.000000305 9 7 -0.000000116 -0.000000103 -0.000000025 10 7 -0.000000067 0.000000006 -0.000000043 11 6 -0.000000003 -0.000000360 0.000000090 12 6 0.000000405 -0.000000607 0.000000234 13 6 -0.000000007 -0.000000747 0.000000187 14 6 -0.000000093 0.000000005 0.000000043 15 6 0.000000242 -0.000000141 -0.000000042 16 6 0.000000189 0.000000686 -0.000000078 17 6 0.000000675 0.000000931 -0.000000048 18 6 0.000000878 0.000000873 0.000000103 19 6 0.000000982 0.000000698 0.000000163 20 6 0.000000836 -0.000000130 0.000000344 21 6 0.000000112 -0.000000294 0.000000067 22 6 -0.000000263 -0.000000036 -0.000000094 23 6 -0.000000892 0.000000165 -0.000000365 24 6 -0.000000476 0.000000065 -0.000000090 25 6 -0.000000420 0.000000047 -0.000000136 26 6 -0.000000759 0.000000171 -0.000000300 27 6 -0.000000693 0.000000143 -0.000000232 28 6 -0.000000227 0.000000026 -0.000000095 29 6 0.000000137 -0.000000072 0.000000025 30 6 0.000000027 -0.000000102 0.000000030 31 6 -0.000000216 0.000000072 0.000000019 32 1 -0.000000155 -0.000000161 0.000000004 33 1 0.000000791 -0.000000770 0.000000451 34 1 -0.000000170 0.000000733 -0.000000230 35 1 0.000001174 0.000001129 0.000000036 36 1 0.000000309 -0.000000474 0.000000195 37 1 -0.000001174 0.000000300 -0.000000394 38 1 -0.000001089 0.000000282 -0.000000383 39 1 -0.000000943 0.000000268 -0.000000334 40 1 0.000000445 -0.000000209 0.000000186 41 1 0.000000294 -0.000000197 0.000000130 42 1 0.000000395 -0.000000848 0.000000315 43 1 -0.000000181 -0.000000966 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001397 RMS 0.000000460 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 0.000000064 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 54 DE= -1.64D-11 DEPred=-7.27D-12 R= 2.25D+00 Trust test= 2.25D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00055 0.00271 0.00421 0.00781 0.01103 Eigenvalues --- 0.01317 0.01526 0.01593 0.01681 0.01813 Eigenvalues --- 0.01896 0.01932 0.01990 0.02087 0.02108 Eigenvalues --- 0.02121 0.02171 0.02197 0.02203 0.02210 Eigenvalues --- 0.02227 0.02234 0.02243 0.02382 0.02426 Eigenvalues --- 0.02490 0.02519 0.02542 0.02582 0.02622 Eigenvalues --- 0.02870 0.03773 0.04242 0.05204 0.05690 Eigenvalues --- 0.05807 0.05890 0.06552 0.06613 0.07474 Eigenvalues --- 0.08271 0.08429 0.09272 0.10432 0.12344 Eigenvalues --- 0.13117 0.14032 0.15793 0.15908 0.15987 Eigenvalues --- 0.15998 0.16001 0.16008 0.16022 0.16082 Eigenvalues --- 0.16657 0.17837 0.18506 0.19656 0.21027 Eigenvalues --- 0.22007 0.22518 0.22781 0.22918 0.23826 Eigenvalues --- 0.23900 0.24180 0.24318 0.24495 0.24999 Eigenvalues --- 0.25134 0.25554 0.25888 0.26829 0.28057 Eigenvalues --- 0.29003 0.29879 0.30732 0.31868 0.32689 Eigenvalues --- 0.33287 0.34196 0.34372 0.34999 0.35075 Eigenvalues --- 0.35200 0.35333 0.35363 0.35423 0.35470 Eigenvalues --- 0.35493 0.35627 0.35638 0.35741 0.35875 Eigenvalues --- 0.36067 0.36249 0.36733 0.41394 0.42696 Eigenvalues --- 0.42765 0.43117 0.44572 0.46108 0.46642 Eigenvalues --- 0.46891 0.47862 0.48444 0.49030 0.49605 Eigenvalues --- 0.50042 0.51354 0.51842 0.52971 0.53713 Eigenvalues --- 0.54573 0.56373 0.57204 0.58823 0.60675 Eigenvalues --- 0.64938 0.67689 1.34012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-8.35705266D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.54631349D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008589 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 3.29622 0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 -0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 -0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R17 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R20 2.06580 0.00000 0.00000 -0.00000 -0.00000 2.06580 R21 2.94621 -0.00000 0.00000 0.00000 0.00000 2.94621 R22 2.77978 -0.00000 0.00000 0.00000 0.00000 2.77978 R23 2.80287 -0.00000 0.00000 0.00000 0.00000 2.80287 R24 2.78383 -0.00000 0.00000 0.00000 0.00000 2.78383 R25 2.97925 0.00000 0.00000 -0.00000 -0.00000 2.97924 R26 2.53897 -0.00000 0.00000 0.00000 0.00000 2.53897 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74146 -0.00000 0.00000 0.00000 0.00000 2.74146 R29 2.53896 0.00000 0.00000 -0.00000 -0.00000 2.53895 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51026 0.00000 0.00000 -0.00000 -0.00000 2.51025 R32 2.79126 -0.00000 0.00000 0.00000 0.00000 2.79126 R33 2.05006 -0.00000 0.00000 0.00000 0.00000 2.05006 R34 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R35 2.03991 0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78647 0.00000 0.00000 0.00000 0.00000 2.78647 R37 2.64364 0.00000 0.00000 0.00000 0.00000 2.64364 R38 2.64221 0.00000 0.00000 0.00000 0.00000 2.64221 R39 2.61418 0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R41 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R44 2.71040 0.00000 0.00000 0.00000 0.00000 2.71040 R45 2.61604 0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R47 2.04585 0.00000 0.00000 -0.00000 -0.00000 2.04585 A1 1.55224 0.00000 0.00000 0.00000 0.00000 1.55224 A2 1.87114 0.00000 0.00000 0.00000 0.00000 1.87115 A3 1.79634 0.00000 0.00000 0.00000 0.00000 1.79634 A4 1.79499 0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.90655 -0.00000 0.00000 -0.00000 -0.00000 1.90655 A6 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A7 2.28237 0.00000 0.00000 -0.00000 -0.00000 2.28237 A8 1.95571 0.00000 0.00000 0.00000 0.00000 1.95571 A9 1.99955 -0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A11 2.12562 -0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 -0.00000 0.00000 -0.00000 -0.00000 1.92730 A13 2.21085 0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 -0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 -0.00000 0.00000 -0.00000 -0.00000 1.95813 A19 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A20 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A22 2.01142 -0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 -0.00000 0.00000 0.00000 0.00000 2.00318 A24 2.12862 -0.00000 0.00000 0.00000 0.00000 2.12862 A25 2.10606 -0.00000 0.00000 -0.00000 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0.00000 0.00001 0.00001 -0.00091 D96 3.14116 -0.00000 0.00000 0.00001 0.00001 3.14117 D97 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00097 D98 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13839 -0.00000 0.00000 0.00001 0.00001 3.13840 D100 -0.00201 0.00000 0.00000 0.00001 0.00001 -0.00200 D101 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D102 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D103 3.14044 0.00000 0.00000 0.00001 0.00001 3.14044 D104 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D105 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00045 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D112 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000496 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-4.450896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681406 5.296130 7.291154 2 9 0 -1.137543 7.904947 3.756140 3 9 0 3.818321 9.714346 3.895134 4 8 0 3.133421 5.687224 4.876702 5 1 0 3.391173 5.429061 3.965721 6 7 0 5.358901 7.366272 0.981250 7 7 0 4.540819 5.973102 2.545049 8 7 0 5.011686 7.104880 3.122681 9 7 0 2.004542 7.550162 8.468182 10 7 0 -0.402217 9.353916 15.460043 11 6 0 4.769160 6.181547 1.262319 12 6 0 5.489058 7.920814 2.171431 13 6 0 4.924410 7.275565 4.563120 14 6 0 3.515679 7.001737 5.052189 15 6 0 2.372600 8.051827 4.905974 16 6 0 1.032748 7.532409 4.538642 17 6 0 0.076625 8.366309 4.096373 18 6 0 0.271791 9.798952 4.214800 19 6 0 1.548601 10.216383 4.189273 20 6 0 2.585951 9.405624 4.365736 21 6 0 3.013389 7.630621 6.283463 22 6 0 2.262700 6.939596 7.351496 23 6 0 1.047671 5.495996 8.873056 24 6 0 1.313253 6.747722 9.348478 25 6 0 0.937737 7.291099 10.666803 26 6 0 0.270351 6.511241 11.617325 27 6 0 -0.076504 7.036815 12.849057 28 6 0 0.242496 8.363439 13.153814 29 6 0 0.909870 9.151743 12.213048 30 6 0 1.251953 8.616302 10.983130 31 6 0 -0.114369 8.912074 14.430064 32 1 0 4.500602 5.453287 0.510680 33 1 0 5.907922 8.892266 2.387975 34 1 0 0.829473 6.475447 4.642612 35 1 0 -0.577707 10.416179 4.500395 36 1 0 3.614096 8.436822 6.690997 37 1 0 0.524830 4.685873 9.358440 38 1 0 0.017674 5.479928 11.399507 39 1 0 -0.593279 6.425071 13.579369 40 1 0 1.156853 10.180236 12.449879 41 1 0 1.768777 9.220160 10.248076 42 1 0 5.254233 8.281155 4.805007 43 1 0 5.585849 6.551719 5.046412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220030 0.000000 3 F 5.968248 5.277673 0.000000 4 O 2.844447 4.941162 4.201222 0.000000 5 H 3.741587 5.165579 4.307100 0.981310 0.000000 6 N 7.591069 7.084769 4.046919 4.790251 4.065932 7 N 5.582119 6.119033 4.042479 2.738449 1.906824 8 N 5.633694 6.233329 2.971551 2.934999 2.478941 9 N 2.563293 5.674672 5.374593 4.200433 5.166621 10 N 9.356167 11.816157 12.316248 11.745318 12.724533 11 C 6.831182 6.639156 4.507381 3.997970 3.126255 12 C 6.899184 6.813471 2.996543 4.225688 3.718794 13 C 4.677328 6.147732 2.759944 2.414291 2.473313 14 C 3.359556 4.914061 2.964560 1.380167 1.915522 15 C 3.709541 3.696592 2.424021 2.484160 2.966559 16 C 3.605276 2.336933 3.596438 2.816348 3.211616 17 C 4.712530 1.342690 3.982209 4.138890 4.430658 18 C 5.632617 2.404962 3.561912 5.053053 5.374806 19 C 5.817919 3.570113 2.343115 4.847421 5.134540 20 C 5.124862 4.060547 1.354810 3.793060 4.076941 21 C 2.870447 4.867530 3.270159 2.402119 3.218931 22 C 1.744283 5.041838 4.697407 2.907094 3.875389 23 C 1.715804 6.063087 7.088771 4.511959 5.438605 24 C 2.544649 6.214484 6.694414 4.943121 5.918673 25 C 3.990984 7.241606 7.747605 6.396774 7.375028 26 C 4.709918 8.106960 9.081861 7.369679 8.334128 27 C 6.083627 9.195683 10.124799 8.699624 9.670745 28 C 6.771236 9.509521 10.016717 9.166797 10.146221 29 C 6.299688 8.790091 8.829683 8.412434 9.382624 30 C 4.983840 7.644939 7.617850 7.029074 7.998675 31 C 8.201457 10.770043 11.273616 10.593135 11.572496 32 H 7.344889 6.952145 5.484219 4.581054 3.628874 33 H 7.405187 7.244670 2.704399 4.915680 4.562576 34 H 3.021813 2.588136 4.470168 2.446277 2.848757 35 H 6.253545 2.678361 4.492658 6.023046 6.396033 36 H 3.736231 5.610199 3.080685 3.329114 4.064904 37 H 2.446171 6.671708 8.122828 5.281423 6.152208 38 H 4.436255 8.101623 9.417581 7.231725 8.163594 39 H 6.781619 9.948974 11.138489 9.495743 10.454191 40 H 7.123348 9.274820 8.971294 9.024798 9.977313 41 H 4.914167 7.233375 6.693633 6.572332 7.514825 42 H 5.277916 6.488178 2.223454 3.351338 3.508538 43 H 4.675472 6.978540 3.801552 2.605870 2.691627 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206076 6.633500 6.149437 0.000000 10 N 15.709126 14.235891 13.659394 7.611317 0.000000 11 C 1.352910 1.319464 2.091007 7.838411 15.439639 12 C 1.319465 2.198255 1.341084 7.206130 14.606441 13 C 3.609266 2.432316 1.453140 4.883701 12.305910 14 C 4.483625 2.897370 2.443702 3.775356 11.366886 15 C 4.979100 3.820502 3.322893 3.616139 10.990151 16 C 5.603412 4.325785 4.244958 4.047960 11.164856 17 C 6.213413 5.297459 5.185953 4.847233 11.416552 18 C 6.500189 5.970745 5.560337 5.113779 11.274211 19 C 5.738721 5.446308 4.776193 5.062181 11.470824 20 C 4.827312 4.349553 3.566903 4.539916 11.489799 21 C 5.803858 4.365335 3.776260 2.407746 9.942119 22 C 7.095671 5.406096 5.046496 1.298624 8.870133 23 C 9.185055 7.243852 7.167199 2.301982 7.770078 24 C 9.314524 7.569932 7.250277 1.377212 6.861947 25 C 10.647172 8.982327 8.575868 2.457462 5.387564 26 C 11.821611 10.041548 9.746366 3.742176 4.826970 27 C 13.057449 11.341240 10.977099 4.877124 3.506037 28 C 13.241723 11.693382 11.178228 5.071624 2.591408 29 C 12.212087 10.805451 10.180831 4.217510 3.507909 30 C 10.884264 9.434212 8.843453 2.833374 4.829400 31 C 14.601944 13.098164 12.545888 6.472142 1.157126 32 H 2.148866 2.100115 3.132334 8.599363 16.209133 33 H 2.146849 3.227253 2.130206 7.348914 14.522739 34 H 5.891931 4.292577 4.494139 4.143765 11.261415 35 H 7.545172 7.054333 6.641092 5.534022 11.012406 36 H 6.065610 4.910969 4.057118 2.556407 9.688551 37 H 10.036438 8.012954 8.054078 3.344586 7.738191 38 H 11.858629 9.955074 9.802371 4.101973 5.627792 39 H 13.965203 12.178648 11.883607 5.842836 3.485911 40 H 12.534155 11.280818 10.550553 4.846625 3.489211 41 H 10.109399 8.807056 8.109385 2.452041 5.647629 42 H 3.933075 3.308093 2.067045 4.951131 12.110989 43 H 4.152173 2.771949 2.082401 5.052836 12.335030 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610774 1.516144 0.000000 15 C 4.745279 4.148156 2.689213 1.559069 0.000000 16 C 5.149747 5.060953 3.900204 2.590422 1.483216 17 C 5.901265 5.761796 4.990851 3.821352 2.454762 18 C 6.482985 5.909537 5.304307 4.364452 2.818433 19 C 5.934556 4.986835 4.492689 3.866260 2.424446 20 C 4.979184 3.930351 3.169306 2.667261 1.473140 21 C 5.513115 4.808529 2.595697 1.470995 1.576547 22 C 6.628353 6.181040 3.869446 2.619281 2.688812 23 C 8.499576 8.397466 6.063952 4.791382 4.901576 24 C 8.811913 8.385910 6.018199 4.834595 4.749605 25 C 10.215441 9.658282 7.290318 6.184934 5.985373 26 C 11.294872 10.883323 8.485650 7.339874 7.199659 27 C 12.588266 12.073467 9.681058 8.584647 8.373823 28 C 12.909648 12.179288 9.843973 8.843319 8.524160 29 C 11.984768 11.104874 8.840700 7.917745 7.532777 30 C 10.620403 9.802184 7.516718 6.550370 6.205345 31 C 14.307136 13.514994 11.199287 10.235779 9.880957 32 H 1.080485 3.134299 4.463472 4.898272 5.531674 33 H 3.148314 1.079842 2.883102 4.049069 4.420990 34 H 5.199413 5.468780 4.173130 2.767750 2.221615 35 H 7.550247 6.961074 6.335667 5.358983 3.802495 36 H 5.990908 4.920185 2.755594 2.180561 2.208130 37 H 9.262751 9.314585 7.004134 5.731684 5.879486 38 H 11.217463 11.002334 8.604450 7.405430 7.370638 39 H 13.435951 13.014343 10.604762 9.483084 9.309702 40 H 12.417720 11.380662 9.210459 8.390038 7.932129 41 H 9.948834 8.986712 6.786619 5.913571 5.501605 42 H 4.146600 2.668466 1.085590 2.172690 2.892507 43 H 3.888878 3.185797 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755336 2.366034 1.343556 0.000000 20 C 2.439522 2.729368 2.352196 1.328369 0.000000 21 C 2.641398 3.734861 4.061698 3.635575 2.647832 22 C 3.126716 4.172560 4.688123 4.609438 3.885942 23 C 4.788981 5.656706 6.388800 6.668643 6.161771 24 C 4.881489 5.633265 6.062120 6.221286 5.788948 25 C 6.133646 6.713281 6.954218 7.133641 6.847720 26 C 7.192481 7.748776 8.099779 8.398688 8.144016 27 C 8.398752 8.854404 9.071995 9.367095 9.201448 28 C 8.691162 9.058960 9.053592 9.246746 9.154684 29 C 7.844351 8.197049 8.049720 8.119261 8.028326 30 C 6.538677 6.990802 6.940437 6.986040 6.796506 31 C 10.052839 10.349855 10.260959 10.456600 10.431971 32 H 5.707297 6.396441 7.105501 6.703240 5.843655 33 H 5.499263 6.099121 5.993775 4.899146 3.900072 34 H 1.081341 2.107253 3.397015 3.836308 3.427508 35 H 3.303205 2.189372 1.088201 2.158217 3.323867 36 H 3.480509 4.387567 4.376979 3.700233 2.720753 37 H 5.620605 6.437068 7.257040 7.639040 7.172961 38 H 7.232878 7.853053 8.386809 8.761576 8.454648 39 H 9.252292 9.702803 9.991325 10.350633 10.192263 40 H 8.343504 8.616164 8.291275 8.269969 8.245951 41 H 5.998990 6.437072 6.243107 6.144106 5.941725 42 H 4.295638 5.226571 5.241830 4.225629 2.928672 43 H 4.685115 5.877657 6.282938 5.519403 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477073 0.000000 23 C 3.889301 2.423927 0.000000 24 C 3.614456 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540080 1.474535 0.000000 26 C 6.101422 4.727604 3.027533 2.508234 1.398955 27 C 7.280595 5.975324 4.409815 3.777440 2.419830 28 C 7.444232 6.306778 5.214923 4.270556 2.796158 29 C 6.472912 5.509849 4.953688 3.761356 2.419432 30 C 5.114792 4.125738 3.772327 2.483433 1.398198 31 C 8.819983 7.723163 6.625727 5.704826 4.230439 32 H 6.346464 7.349428 9.047314 9.483745 10.918718 33 H 5.014468 6.460426 8.787091 8.611542 9.788026 34 H 2.965858 3.099617 4.347826 4.738497 6.080122 35 H 4.882073 5.318206 6.780134 6.366884 7.077237 36 H 1.084846 2.122314 4.471730 3.899890 4.927739 37 H 4.931526 3.482425 1.079472 2.207471 2.944403 38 H 6.306639 4.853572 2.728389 2.737252 2.159563 39 H 8.227493 6.870790 5.070037 4.651818 3.402507 40 H 6.926178 6.141510 5.894716 4.628747 3.402129 41 H 4.449028 3.719558 4.034857 2.670156 2.141784 42 H 2.762320 4.151344 6.480841 6.206921 7.346632 43 H 3.051536 4.062903 6.029329 6.066404 7.330786 26 27 28 29 30 26 C 0.000000 27 C 1.383365 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781389 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254923 13.654643 12.787391 11.411862 33 H 11.073951 12.193862 12.177027 11.026328 9.779105 34 H 6.997179 8.275365 8.737827 8.029977 6.705514 35 H 8.162012 9.020613 8.931301 7.955922 6.972307 36 H 6.257572 7.314523 7.289792 6.190073 4.902483 37 H 2.915354 4.251228 5.292359 5.314230 4.314695 38 H 1.083926 2.129310 3.382717 3.865241 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624347 9.729947 9.737908 8.631946 7.368838 43 H 8.451808 9.652917 9.877434 8.943465 7.634774 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464036 4.163096 0.000000 34 H 10.130261 5.620931 6.059294 0.000000 35 H 10.053623 8.144774 6.989135 4.186854 0.000000 36 H 8.603515 6.919804 4.897454 3.974543 5.127163 37 H 6.632549 9.730290 9.760061 5.053159 7.592931 38 H 4.580538 11.775564 11.293661 6.877915 8.504046 39 H 2.671744 14.059965 13.175734 9.049441 9.917507 40 H 2.673083 13.269106 11.201492 8.647893 8.139942 41 H 4.596757 10.792084 8.889388 6.311654 6.322364 42 H 11.039097 5.196734 2.577365 4.781784 6.217929 43 H 11.230168 4.791365 3.556568 4.774095 7.295314 36 37 38 39 40 36 H 0.000000 37 H 5.543323 0.000000 38 H 6.621748 2.248041 0.000000 39 H 8.318583 4.700129 2.453234 0.000000 40 H 6.499404 6.335966 4.949131 4.294179 0.000000 41 H 4.083091 4.785250 4.287364 4.948671 2.478736 42 H 2.504244 7.485123 8.874450 10.706441 8.879138 43 H 3.185291 6.905713 8.515581 10.536081 9.359137 41 42 43 41 H 0.000000 42 H 6.531243 0.000000 43 H 6.981971 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185732 0.0636830 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3568110999 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000085 -0.000069 0.000045 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3339 3232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3064. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1194 238. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 5 cycles NFock= 5 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 -0.000000940 -0.000000076 -0.000000148 2 9 0.000000277 0.000001292 -0.000000262 3 9 0.000000990 -0.000000274 0.000000368 4 8 -0.000000360 -0.000000480 -0.000000927 5 1 -0.000000657 0.000000125 0.000000722 6 7 0.000000694 -0.000000205 -0.000000064 7 7 -0.000000149 -0.000000274 -0.000000208 8 7 0.000000254 -0.000000260 0.000000090 9 7 -0.000000091 -0.000000120 0.000000073 10 7 -0.000000050 -0.000000157 -0.000000218 11 6 -0.000000319 -0.000000913 0.000000479 12 6 0.000000337 -0.000000736 0.000000624 13 6 0.000000129 -0.000000721 0.000000089 14 6 -0.000000189 0.000000109 0.000000244 15 6 0.000000509 -0.000000021 -0.000000604 16 6 0.000000051 0.000000890 -0.000000081 17 6 0.000000439 0.000000955 -0.000000055 18 6 0.000001060 0.000000563 0.000000217 19 6 0.000001418 0.000001208 -0.000000074 20 6 0.000000469 -0.000000305 0.000000474 21 6 0.000000183 -0.000000486 0.000000517 22 6 -0.000000067 0.000000056 -0.000000164 23 6 -0.000000704 0.000000369 -0.000000527 24 6 -0.000000540 0.000000006 -0.000000066 25 6 -0.000000339 0.000000162 -0.000000098 26 6 -0.000000588 0.000000149 -0.000000586 27 6 -0.000000732 0.000000393 0.000000150 28 6 -0.000000354 -0.000000223 0.000000081 29 6 0.000000101 0.000000232 0.000000261 30 6 -0.000000097 -0.000000485 -0.000000129 31 6 -0.000000169 0.000000241 -0.000000092 32 1 -0.000000210 -0.000000160 -0.000000128 33 1 0.000000736 -0.000000807 0.000000540 34 1 -0.000000170 0.000000559 -0.000000293 35 1 0.000001129 0.000001153 0.000000075 36 1 0.000000217 -0.000000342 0.000000166 37 1 -0.000001202 0.000000293 -0.000000415 38 1 -0.000001058 0.000000246 -0.000000364 39 1 -0.000000893 0.000000288 -0.000000379 40 1 0.000000381 -0.000000274 0.000000147 41 1 0.000000291 -0.000000157 0.000000070 42 1 0.000000384 -0.000000791 0.000000387 43 1 -0.000000172 -0.000001021 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001418 RMS 0.000000507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000884 RMS 0.000000117 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 55 DE= 6.55D-11 DEPred=-4.45D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 2.88D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00061 0.00302 0.00331 0.00791 0.01108 Eigenvalues --- 0.01318 0.01522 0.01579 0.01684 0.01811 Eigenvalues --- 0.01894 0.01930 0.01999 0.02096 0.02108 Eigenvalues --- 0.02120 0.02171 0.02197 0.02207 0.02219 Eigenvalues --- 0.02227 0.02235 0.02246 0.02385 0.02426 Eigenvalues --- 0.02473 0.02516 0.02539 0.02582 0.02617 Eigenvalues --- 0.02876 0.03741 0.04190 0.05169 0.05691 Eigenvalues --- 0.05807 0.05889 0.06555 0.06616 0.07474 Eigenvalues --- 0.08284 0.08467 0.09279 0.10508 0.12288 Eigenvalues --- 0.13102 0.14094 0.15800 0.15901 0.15987 Eigenvalues --- 0.15998 0.16001 0.16007 0.16022 0.16085 Eigenvalues --- 0.16736 0.17820 0.18522 0.19635 0.21017 Eigenvalues --- 0.22005 0.22495 0.22790 0.22915 0.23821 Eigenvalues --- 0.23857 0.24173 0.24319 0.24515 0.24996 Eigenvalues --- 0.25145 0.25668 0.25890 0.26736 0.28056 Eigenvalues --- 0.29009 0.29866 0.30801 0.31874 0.32681 Eigenvalues --- 0.33281 0.34192 0.34372 0.35001 0.35073 Eigenvalues --- 0.35193 0.35335 0.35363 0.35425 0.35470 Eigenvalues --- 0.35497 0.35626 0.35637 0.35735 0.35880 Eigenvalues --- 0.36073 0.36245 0.36743 0.41409 0.42560 Eigenvalues --- 0.42714 0.42860 0.44616 0.46109 0.46682 Eigenvalues --- 0.46898 0.47855 0.48429 0.49065 0.49587 Eigenvalues --- 0.50135 0.51330 0.51877 0.52954 0.53775 Eigenvalues --- 0.54567 0.56353 0.57258 0.58832 0.60665 Eigenvalues --- 0.64940 0.67700 1.33117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.28157199D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51370 0.48630 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 0.00000 -0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 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0.00000 0.00000 -0.00000 0.00000 -0.00000 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D112 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.880186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681372 5.296137 7.291141 2 9 0 -1.137535 7.904985 3.756127 3 9 0 3.818344 9.714346 3.895154 4 8 0 3.133407 5.687223 4.876699 5 1 0 3.391167 5.429056 3.965723 6 7 0 5.358894 7.366264 0.981254 7 7 0 4.540828 5.973086 2.545053 8 7 0 5.011686 7.104869 3.122684 9 7 0 2.004542 7.550158 8.468183 10 7 0 -0.402213 9.353910 15.460046 11 6 0 4.769165 6.181533 1.262323 12 6 0 5.489048 7.920807 2.171434 13 6 0 4.924410 7.275550 4.563124 14 6 0 3.515675 7.001732 5.052189 15 6 0 2.372605 8.051830 4.905970 16 6 0 1.032751 7.532424 4.538631 17 6 0 0.076636 8.366335 4.096366 18 6 0 0.271813 9.798975 4.214804 19 6 0 1.548626 10.216400 4.189281 20 6 0 2.585968 9.405629 4.365743 21 6 0 3.013387 7.630616 6.283463 22 6 0 2.262689 6.939595 7.351492 23 6 0 1.047642 5.496004 8.873045 24 6 0 1.313244 6.747722 9.348475 25 6 0 0.937735 7.291097 10.666803 26 6 0 0.270413 6.511217 11.617352 27 6 0 -0.076440 7.036791 12.849085 28 6 0 0.242498 8.363436 13.153816 29 6 0 0.909811 9.151761 12.213024 30 6 0 1.251892 8.616319 10.983105 31 6 0 -0.114366 8.912070 14.430065 32 1 0 4.500612 5.453271 0.510684 33 1 0 5.907902 8.892264 2.387979 34 1 0 0.829468 6.475463 4.642592 35 1 0 -0.577681 10.416207 4.500399 36 1 0 3.614094 8.436815 6.690999 37 1 0 0.524785 4.685887 9.358423 38 1 0 0.017791 5.479886 11.399557 39 1 0 -0.593165 6.425030 13.579418 40 1 0 1.156747 10.180269 12.449834 41 1 0 1.768670 9.220194 10.248031 42 1 0 5.254241 8.281137 4.805015 43 1 0 5.585842 6.551698 5.046414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220024 0.000000 3 F 5.968244 5.277675 0.000000 4 O 2.844448 4.941164 4.201224 0.000000 5 H 3.741587 5.165588 4.307107 0.981309 0.000000 6 N 7.591065 7.084753 4.046925 4.790246 4.065929 7 N 5.582123 6.119047 4.042496 2.738452 1.906827 8 N 5.633696 6.233326 2.971556 2.934998 2.478940 9 N 2.563294 5.674682 5.374586 4.200431 5.166619 10 N 9.356167 11.816167 12.316239 11.745316 12.724531 11 C 6.831181 6.639160 4.507397 3.997969 3.126255 12 C 6.899179 6.813450 2.996538 4.225683 3.718790 13 C 4.677333 6.147732 2.759944 2.414291 2.473310 14 C 3.359558 4.914062 2.964559 1.380167 1.915522 15 C 3.709540 3.696591 2.424019 2.484158 2.966560 16 C 3.605274 2.336933 3.596439 2.816347 3.211621 17 C 4.712524 1.342690 3.982210 4.138891 4.430666 18 C 5.632606 2.404963 3.561912 5.053052 5.374812 19 C 5.817915 3.570115 2.343115 4.847424 5.134550 20 C 5.124857 4.060546 1.354810 3.793060 4.076947 21 C 2.870447 4.867531 3.270154 2.402118 3.218930 22 C 1.744284 5.041841 4.697401 2.907093 3.875388 23 C 1.715803 6.063088 7.088765 4.511958 5.438603 24 C 2.544649 6.214493 6.694408 4.943120 5.918671 25 C 3.990984 7.241619 7.747598 6.396772 7.375026 26 C 4.709918 8.107020 9.081861 7.369675 8.334123 27 C 6.083627 9.195736 10.124797 8.699620 9.670741 28 C 6.771235 9.509533 10.016708 9.166795 10.146219 29 C 6.299688 8.790061 8.829667 8.412435 9.382624 30 C 4.983840 7.644905 7.617833 7.029076 7.998675 31 C 8.201456 10.770054 11.273607 10.593134 11.572494 32 H 7.344889 6.952158 5.484240 4.581055 3.628877 33 H 7.405179 7.244634 2.704375 4.915672 4.562569 34 H 3.021815 2.588137 4.470168 2.446276 2.848758 35 H 6.253533 2.678360 4.492657 6.023045 6.396039 36 H 3.736233 5.610196 3.080674 3.329114 4.064904 37 H 2.446171 6.671702 8.122822 5.281424 6.152208 38 H 4.436254 8.101723 9.417586 7.231718 8.163587 39 H 6.781618 9.949053 11.138491 9.495737 10.454186 40 H 7.123348 9.274761 8.971273 9.024801 9.977315 41 H 4.914167 7.233299 6.693608 6.572336 7.514827 42 H 5.277919 6.488178 2.223451 3.351338 3.508536 43 H 4.675480 6.978540 3.801551 2.605869 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206071 6.633503 6.149435 0.000000 10 N 15.709123 14.235894 13.659392 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439640 12 C 1.319465 2.198256 1.341084 7.206122 14.606435 13 C 3.609266 2.432315 1.453140 4.883699 12.305909 14 C 4.483620 2.897375 2.443701 3.775355 11.366885 15 C 4.979088 3.820509 3.322888 3.616145 10.990158 16 C 5.603397 4.325794 4.244953 4.047970 11.164866 17 C 6.213399 5.297474 5.185950 4.847241 11.416560 18 C 6.500178 5.970760 5.560335 5.113781 11.274213 19 C 5.738716 5.446326 4.776195 5.062183 11.470824 20 C 4.827308 4.349567 3.566903 4.539916 11.489798 21 C 5.803854 4.365340 3.776259 2.407746 9.942119 22 C 7.095666 5.406100 5.046495 1.298624 8.870133 23 C 9.185050 7.243855 7.167199 2.301982 7.770078 24 C 9.314519 7.569934 7.250275 1.377212 6.861947 25 C 10.647167 8.982330 8.575866 2.457462 5.387564 26 C 11.821604 10.041545 9.746357 3.742174 4.826969 27 C 13.057443 11.341239 10.977091 4.877124 3.506036 28 C 13.241719 11.693385 11.178226 5.071624 2.591407 29 C 12.212084 10.805457 10.180836 4.217511 3.507909 30 C 10.884261 9.434219 8.843458 2.833375 4.829400 31 C 14.601939 13.098167 12.545886 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599365 16.209137 33 H 2.146849 3.227253 2.130206 7.348901 14.522727 34 H 5.891912 4.292580 4.494131 4.143780 11.261431 35 H 7.545162 7.054349 6.641090 5.534024 11.012408 36 H 6.065608 4.910973 4.057119 2.556404 9.688549 37 H 10.036433 8.012958 8.054079 3.344586 7.738189 38 H 11.858620 9.955067 9.802356 4.101971 5.627791 39 H 13.965195 12.178643 11.883594 5.842835 3.485909 40 H 12.534154 11.280828 10.550562 4.846627 3.489212 41 H 10.109398 8.807067 8.109397 2.452043 5.647629 42 H 3.933077 3.308094 2.067046 4.951128 12.110987 43 H 4.152174 2.771939 2.082400 5.052835 12.335029 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610768 1.516144 0.000000 15 C 4.745278 4.148140 2.689211 1.559068 0.000000 16 C 5.149746 5.060933 3.900204 2.590422 1.483215 17 C 5.901270 5.761776 4.990850 3.821352 2.454760 18 C 6.482993 5.909518 5.304305 4.364450 2.818431 19 C 5.934568 4.986820 4.492691 3.866262 2.424448 20 C 4.979192 3.930338 3.169306 2.667261 1.473139 21 C 5.513116 4.808523 2.595698 1.470995 1.576550 22 C 6.628353 6.181033 3.869447 2.619281 2.688815 23 C 8.499574 8.397460 6.063953 4.791383 4.901577 24 C 8.811913 8.385903 6.018197 4.834594 4.749610 25 C 10.215440 9.658274 7.290316 6.184933 5.985379 26 C 11.294870 10.883311 8.485636 7.339870 7.199677 27 C 12.588264 12.073457 9.681046 8.584644 8.373840 28 C 12.909648 12.179281 9.843971 8.843318 8.524167 29 C 11.984770 11.104871 8.840709 7.917746 7.532772 30 C 10.620404 9.802182 7.516728 6.550372 6.205338 31 C 14.307136 13.514987 11.199285 10.235778 9.880964 32 H 1.080485 3.134299 4.463471 4.898275 5.531677 33 H 3.148315 1.079842 2.883102 4.049058 4.420964 34 H 5.199406 5.468759 4.173129 2.767750 2.221615 35 H 7.550255 6.961056 6.335666 5.358981 3.802494 36 H 5.990910 4.920181 2.755597 2.180561 2.208130 37 H 9.262750 9.314581 7.004137 5.731685 5.879485 38 H 11.217459 11.002318 8.604425 7.405424 7.370667 39 H 13.435948 13.014329 10.604743 9.483079 9.309725 40 H 12.417723 11.380663 9.210476 8.390041 7.932116 41 H 9.948838 8.986714 6.786641 5.913575 5.501584 42 H 4.146602 2.668468 1.085590 2.172690 2.892507 43 H 3.888872 3.185802 1.093172 2.118527 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734861 4.061694 3.635574 2.647830 22 C 3.126721 4.172561 4.688119 4.609437 3.885940 23 C 4.788984 5.656706 6.388794 6.668641 6.161768 24 C 4.881499 5.633272 6.062120 6.221287 5.788947 25 C 6.133657 6.713291 6.954222 7.133644 6.847720 26 C 7.192518 7.748822 8.099820 8.398717 8.144031 27 C 8.398785 8.854446 9.072031 9.367121 9.201461 28 C 8.691173 9.058969 9.053594 9.246746 9.154683 29 C 7.844340 8.197024 8.049686 8.119235 8.028310 30 C 6.538661 6.990772 6.940398 6.986011 6.796487 31 C 10.052849 10.349862 10.260961 10.456600 10.431969 32 H 5.707302 6.396454 7.105518 6.703260 5.843670 33 H 5.499233 6.099086 5.993739 4.899113 3.900043 34 H 1.081341 2.107253 3.397015 3.836312 3.427507 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387562 4.376970 3.700226 2.720746 37 H 5.620604 6.437062 7.257030 7.639034 7.172955 38 H 7.232936 7.853130 8.386879 8.761627 8.454675 39 H 9.252338 9.702865 9.991381 10.350673 10.192284 40 H 8.343476 8.616114 8.291214 8.269922 8.245924 41 H 5.998949 6.437005 6.243028 6.144045 5.941689 42 H 4.295638 5.226570 5.241828 4.225630 2.928672 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280593 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214923 4.270556 2.796158 29 C 6.472912 5.509849 4.953687 3.761356 2.419432 30 C 5.114793 4.125739 3.772326 2.483433 1.398198 31 C 8.819982 7.723163 6.625726 5.704826 4.230439 32 H 6.346468 7.349430 9.047315 9.483747 10.918720 33 H 5.014456 6.460414 8.787080 8.611530 9.788014 34 H 2.965863 3.099627 4.347836 4.738512 6.080140 35 H 4.882070 5.318201 6.780126 6.366885 7.077241 36 H 1.084846 2.122313 4.471730 3.899888 4.927736 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306636 4.853571 2.728391 2.737252 2.159563 39 H 8.227491 6.870789 5.070038 4.651818 3.402507 40 H 6.926180 6.141511 5.894715 4.628747 3.402129 41 H 4.449030 3.719559 4.034855 2.670156 2.141784 42 H 2.762320 4.151344 6.480841 6.206919 7.346629 43 H 3.051538 4.062905 6.029333 6.066403 7.330783 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931970 13.254926 13.654646 12.787393 11.411865 33 H 11.073933 12.193845 12.177015 11.026321 9.779098 34 H 6.997221 8.275403 8.737843 8.029973 6.705506 35 H 8.162061 9.020657 8.931304 7.955881 6.972260 36 H 6.257562 7.314515 7.289790 6.190077 4.902489 37 H 2.915355 4.251228 5.292358 5.314228 4.314693 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624331 9.729934 9.737905 8.631955 7.368849 43 H 8.451784 9.652897 9.877433 8.943483 7.634795 31 32 33 34 35 31 C 0.000000 32 H 15.066867 0.000000 33 H 13.464024 4.163096 0.000000 34 H 10.130277 5.620928 6.059265 0.000000 35 H 10.053625 8.144791 6.989099 4.186854 0.000000 36 H 8.603513 6.919808 4.897445 3.974547 5.127154 37 H 6.632548 9.730291 9.760053 5.053165 7.592917 38 H 4.580538 11.775566 11.293639 6.877978 8.504130 39 H 2.671745 14.059968 13.175713 9.049492 9.917577 40 H 2.673083 13.269109 11.201489 8.647875 8.139867 41 H 4.596757 10.792087 8.889387 6.311624 6.322269 42 H 11.039095 5.196736 2.577365 4.781784 6.217928 43 H 11.230167 4.791358 3.556578 4.774095 7.295312 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621733 2.248045 0.000000 39 H 8.318572 4.700131 2.453234 0.000000 40 H 6.499413 6.335963 4.949131 4.294179 0.000000 41 H 4.083105 4.785247 4.287364 4.948671 2.478736 42 H 2.504247 7.485125 8.874424 10.706421 8.879156 43 H 3.185297 6.905720 8.515539 10.536050 9.359169 41 42 43 41 H 0.000000 42 H 6.531267 0.000000 43 H 6.982013 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185731 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3568931708 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000063 0.000046 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3056. Iteration 1 A*A^-1 deviation from orthogonality is 4.73D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3056. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2499 847. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000790 0.000000124 -0.000000266 2 9 0.000000398 0.000001416 -0.000000226 3 9 0.000000906 -0.000000286 0.000000365 4 8 -0.000000469 -0.000000173 -0.000000170 5 1 -0.000000490 -0.000000094 -0.000000057 6 7 0.000000450 -0.000000469 0.000000249 7 7 -0.000000222 -0.000000332 0.000000045 8 7 0.000000118 -0.000000587 0.000000131 9 7 -0.000000132 -0.000000091 -0.000000030 10 7 -0.000000131 0.000000057 0.000000043 11 6 -0.000000015 -0.000000336 0.000000074 12 6 0.000000518 -0.000000664 0.000000318 13 6 0.000000151 -0.000000652 0.000000189 14 6 -0.000000038 -0.000000430 0.000000125 15 6 0.000000365 0.000000316 0.000000148 16 6 0.000000195 0.000000565 -0.000000105 17 6 0.000000354 0.000000976 -0.000000134 18 6 0.000001020 0.000000941 0.000000041 19 6 0.000001186 0.000000343 0.000000208 20 6 0.000000757 0.000000209 0.000000142 21 6 0.000000040 -0.000000171 0.000000067 22 6 -0.000000225 -0.000000093 -0.000000043 23 6 -0.000000825 0.000000184 -0.000000264 24 6 -0.000000502 0.000000023 -0.000000185 25 6 -0.000000393 0.000000038 -0.000000127 26 6 -0.000000738 0.000000161 -0.000000227 27 6 -0.000000642 0.000000204 -0.000000220 28 6 -0.000000261 0.000000035 -0.000000049 29 6 0.000000062 -0.000000111 0.000000090 30 6 0.000000011 -0.000000073 0.000000028 31 6 -0.000000120 -0.000000029 -0.000000209 32 1 -0.000000218 -0.000000166 -0.000000041 33 1 0.000000792 -0.000000833 0.000000428 34 1 -0.000000208 0.000000626 -0.000000217 35 1 0.000001117 0.000001160 0.000000070 36 1 0.000000268 -0.000000468 0.000000196 37 1 -0.000001168 0.000000319 -0.000000422 38 1 -0.000001079 0.000000290 -0.000000392 39 1 -0.000000940 0.000000280 -0.000000354 40 1 0.000000423 -0.000000216 0.000000166 41 1 0.000000282 -0.000000202 0.000000127 42 1 0.000000407 -0.000000826 0.000000322 43 1 -0.000000214 -0.000000963 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001416 RMS 0.000000458 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 0.000000026 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 56 DE= 6.37D-12 DEPred=-3.88D-11 R=-1.64D-01 Trust test=-1.64D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00053 0.00266 0.00334 0.00823 0.01102 Eigenvalues --- 0.01311 0.01530 0.01590 0.01694 0.01811 Eigenvalues --- 0.01894 0.01934 0.01992 0.02096 0.02107 Eigenvalues --- 0.02120 0.02170 0.02197 0.02207 0.02218 Eigenvalues --- 0.02230 0.02235 0.02245 0.02387 0.02434 Eigenvalues --- 0.02476 0.02527 0.02540 0.02588 0.02619 Eigenvalues --- 0.02874 0.03738 0.04258 0.05239 0.05697 Eigenvalues --- 0.05810 0.05897 0.06555 0.06618 0.07479 Eigenvalues --- 0.08292 0.08559 0.09281 0.10517 0.12454 Eigenvalues --- 0.13111 0.14346 0.15801 0.15940 0.15986 Eigenvalues --- 0.15999 0.16001 0.16007 0.16022 0.16087 Eigenvalues --- 0.16764 0.17842 0.18531 0.19653 0.21017 Eigenvalues --- 0.22022 0.22601 0.22788 0.22941 0.23832 Eigenvalues --- 0.23942 0.24201 0.24355 0.24531 0.24996 Eigenvalues --- 0.25144 0.25733 0.25888 0.26820 0.28069 Eigenvalues --- 0.29183 0.29872 0.30880 0.31868 0.32695 Eigenvalues --- 0.33296 0.34253 0.34376 0.35011 0.35105 Eigenvalues --- 0.35247 0.35340 0.35366 0.35431 0.35471 Eigenvalues --- 0.35499 0.35638 0.35646 0.35751 0.35882 Eigenvalues --- 0.36077 0.36248 0.36781 0.41488 0.42714 Eigenvalues --- 0.42809 0.44033 0.45057 0.46114 0.46774 Eigenvalues --- 0.46903 0.47962 0.48447 0.49181 0.49676 Eigenvalues --- 0.50127 0.51336 0.51896 0.52994 0.53848 Eigenvalues --- 0.54579 0.56412 0.57432 0.58824 0.60778 Eigenvalues --- 0.64954 0.67811 1.34217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-8.80940654D-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: 0.86759 0.13241 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 -0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 -0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 -0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 -0.00000 -0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 -0.00000 0.00000 0.00000 2.86510 R19 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R20 2.06580 -0.00000 0.00000 -0.00000 -0.00000 2.06580 R21 2.94621 0.00000 0.00000 0.00000 0.00000 2.94621 R22 2.77978 0.00000 0.00000 -0.00000 0.00000 2.77978 R23 2.80287 0.00000 0.00000 0.00000 0.00000 2.80287 R24 2.78383 -0.00000 0.00000 -0.00000 0.00000 2.78383 R25 2.97925 0.00000 -0.00000 0.00000 -0.00000 2.97925 R26 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74146 0.00000 0.00000 -0.00000 0.00000 2.74146 R29 2.53896 -0.00000 -0.00000 0.00000 -0.00000 2.53896 R30 2.05640 0.00000 -0.00000 0.00000 0.00000 2.05640 R31 2.51026 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D112 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.856031D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681388 5.296133 7.291147 2 9 0 -1.137535 7.904983 3.756135 3 9 0 3.818345 9.714343 3.895153 4 8 0 3.133409 5.687222 4.876700 5 1 0 3.391162 5.429057 3.965721 6 7 0 5.358893 7.366266 0.981250 7 7 0 4.540813 5.973094 2.545047 8 7 0 5.011682 7.104870 3.122680 9 7 0 2.004546 7.550158 8.468184 10 7 0 -0.402231 9.353914 15.460039 11 6 0 4.769151 6.181541 1.262317 12 6 0 5.489053 7.920805 2.171432 13 6 0 4.924410 7.275549 4.563121 14 6 0 3.515677 7.001731 5.052190 15 6 0 2.372607 8.051829 4.905973 16 6 0 1.032752 7.532423 4.538638 17 6 0 0.076636 8.366334 4.096372 18 6 0 0.271815 9.798974 4.214806 19 6 0 1.548628 10.216398 4.189281 20 6 0 2.585969 9.405627 4.365744 21 6 0 3.013392 7.630616 6.283465 22 6 0 2.262697 6.939594 7.351495 23 6 0 1.047656 5.495999 8.873051 24 6 0 1.313251 6.747720 9.348478 25 6 0 0.937738 7.291096 10.666804 26 6 0 0.270410 6.511218 11.617350 27 6 0 -0.076448 7.036793 12.849081 28 6 0 0.242491 8.363438 13.153813 29 6 0 0.909809 9.151761 12.213023 30 6 0 1.251895 8.616319 10.983106 31 6 0 -0.114379 8.912074 14.430060 32 1 0 4.500591 5.453284 0.510676 33 1 0 5.907917 8.892257 2.387979 34 1 0 0.829469 6.475463 4.642601 35 1 0 -0.577679 10.416206 4.500401 36 1 0 3.614100 8.436814 6.691000 37 1 0 0.524803 4.685881 9.358430 38 1 0 0.017785 5.479888 11.399555 39 1 0 -0.593178 6.425034 13.579412 40 1 0 1.156746 10.180269 12.449834 41 1 0 1.768677 9.220192 10.248034 42 1 0 5.254244 8.281135 4.805013 43 1 0 5.585843 6.551694 5.046407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220032 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844446 4.941162 4.201223 0.000000 5 H 3.741585 5.165582 4.307103 0.981309 0.000000 6 N 7.591067 7.084757 4.046923 4.790250 4.065933 7 N 5.582119 6.119033 4.042486 2.738451 1.906827 8 N 5.633694 6.233323 2.971551 2.934999 2.478941 9 N 2.563294 5.674678 5.374586 4.200431 5.166618 10 N 9.356167 11.816152 12.316240 11.745316 12.724531 11 C 6.831180 6.639151 4.507388 3.997970 3.126256 12 C 6.899181 6.813457 2.996540 4.225686 3.718793 13 C 4.677329 6.147731 2.759942 2.414291 2.473311 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709542 3.696591 2.424019 2.484158 2.966557 16 C 3.605278 2.336933 3.596439 2.816347 3.211616 17 C 4.712531 1.342690 3.982211 4.138890 4.430660 18 C 5.632615 2.404963 3.561912 5.053051 5.374806 19 C 5.817921 3.570115 2.343115 4.847423 5.134544 20 C 5.124860 4.060547 1.354810 3.793060 4.076943 21 C 2.870447 4.867531 3.270154 2.402118 3.218929 22 C 1.744284 5.041841 4.697401 2.907093 3.875387 23 C 1.715803 6.063092 7.088766 4.511956 5.438601 24 C 2.544649 6.214491 6.694408 4.943119 5.918670 25 C 3.990984 7.241612 7.747598 6.396772 7.375025 26 C 4.709918 8.107009 9.081860 7.369675 8.334122 27 C 6.083627 9.195723 10.124797 8.699620 9.670741 28 C 6.771235 9.509521 10.016709 9.166795 10.146218 29 C 6.299688 8.790053 8.829668 8.412436 9.382624 30 C 4.983840 7.644899 7.617835 7.029076 7.998675 31 C 8.201456 10.770039 11.273607 10.593134 11.572494 32 H 7.344888 6.952143 5.484229 4.581056 3.628878 33 H 7.405181 7.244650 2.704387 4.915676 4.562573 34 H 3.021818 2.588137 4.470169 2.446276 2.848755 35 H 6.253543 2.678360 4.492657 6.023045 6.396033 36 H 3.736233 5.610197 3.080674 3.329115 4.064904 37 H 2.446171 6.671708 8.122822 5.281422 6.152206 38 H 4.436254 8.101710 9.417585 7.231717 8.163586 39 H 6.781618 9.949037 11.138491 9.495737 10.454186 40 H 7.123348 9.274753 8.971275 9.024801 9.977315 41 H 4.914167 7.233297 6.693611 6.572336 7.514827 42 H 5.277916 6.488179 2.223452 3.351338 3.508537 43 H 4.675474 6.978539 3.801550 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633501 6.149436 0.000000 10 N 15.709126 14.235893 13.659395 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439639 12 C 1.319465 2.198255 1.341084 7.206126 14.606440 13 C 3.609266 2.432316 1.453140 4.883701 12.305915 14 C 4.483623 2.897372 2.443701 3.775355 11.366886 15 C 4.979091 3.820501 3.322888 3.616143 10.990153 16 C 5.603402 4.325783 4.244952 4.047966 11.164857 17 C 6.213401 5.297460 5.185947 4.847238 11.416548 18 C 6.500178 5.970745 5.560331 5.113781 11.274205 19 C 5.738714 5.446311 4.776190 5.062184 11.470820 20 C 4.827307 4.349556 3.566900 4.539916 11.489796 21 C 5.803856 4.365337 3.776259 2.407746 9.942120 22 C 7.095668 5.406097 5.046495 1.298624 8.870133 23 C 9.185052 7.243852 7.167198 2.301982 7.770077 24 C 9.314522 7.569932 7.250276 1.377212 6.861947 25 C 10.647169 8.982328 8.575867 2.457462 5.387564 26 C 11.821607 10.041544 9.746358 3.742175 4.826969 27 C 13.057446 11.341238 10.977093 4.877124 3.506036 28 C 13.241722 11.693384 11.178228 5.071625 2.591407 29 C 12.212087 10.805456 10.180838 4.217511 3.507909 30 C 10.884263 9.434218 8.843459 2.833376 4.829400 31 C 14.601942 13.098166 12.545889 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130205 7.348906 14.522735 34 H 5.891919 4.292573 4.494132 4.143774 11.261419 35 H 7.545161 7.054334 6.641086 5.534024 11.012398 36 H 6.065609 4.910971 4.057119 2.556406 9.688552 37 H 10.036435 8.012955 8.054077 3.344586 7.738189 38 H 11.858622 9.955066 9.802358 4.101971 5.627791 39 H 13.965198 12.178643 11.883597 5.842836 3.485909 40 H 12.534156 11.280827 10.550565 4.846627 3.489213 41 H 10.109400 8.807065 8.109398 2.452043 5.647630 42 H 3.933077 3.308094 2.067046 4.951130 12.110993 43 H 4.152172 2.771943 2.082400 5.052839 12.335040 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745275 4.148146 2.689212 1.559068 0.000000 16 C 5.149741 5.060940 3.900203 2.590422 1.483216 17 C 5.901261 5.761783 4.990850 3.821352 2.454761 18 C 6.482981 5.909523 5.304304 4.364450 2.818431 19 C 5.934557 4.986824 4.492690 3.866261 2.424448 20 C 4.979184 3.930343 3.169306 2.667261 1.473139 21 C 5.513115 4.808526 2.595698 1.470995 1.576550 22 C 6.628352 6.181036 3.869447 2.619280 2.688815 23 C 8.499574 8.397462 6.063952 4.791381 4.901578 24 C 8.811912 8.385906 6.018198 4.834593 4.749609 25 C 10.215440 9.658278 7.290318 6.184933 5.985377 26 C 11.294869 10.883315 8.485639 7.339871 7.199673 27 C 12.588264 12.073461 9.681050 8.584644 8.373836 28 C 12.909647 12.179286 9.843975 8.843319 8.524163 29 C 11.984769 11.104876 8.840713 7.917747 7.532769 30 C 10.620404 9.802186 7.516731 6.550372 6.205336 31 C 14.307136 13.514992 11.199290 10.235779 9.880959 32 H 1.080485 3.134299 4.463472 4.898274 5.531671 33 H 3.148315 1.079842 2.883101 4.049063 4.420976 34 H 5.199405 5.468767 4.173129 2.767750 2.221615 35 H 7.550244 6.961060 6.335665 5.358981 3.802494 36 H 5.990909 4.920183 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004135 5.731684 5.879486 38 H 11.217459 11.002322 8.604428 7.405424 7.370662 39 H 13.435948 13.014333 10.604747 9.483080 9.309720 40 H 12.417723 11.380668 9.210480 8.390042 7.932113 41 H 9.948837 8.986718 6.786643 5.913576 5.501583 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888874 3.185799 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061696 3.635576 2.647831 22 C 3.126720 4.172563 4.688122 4.609440 3.885941 23 C 4.788985 5.656709 6.388800 6.668645 6.161770 24 C 4.881495 5.633271 6.062122 6.221289 5.788948 25 C 6.133652 6.713286 6.954220 7.133644 6.847719 26 C 7.192510 7.748814 8.099815 8.398715 8.144029 27 C 8.398776 8.854436 9.072025 9.367118 9.201459 28 C 8.691164 9.058960 9.053588 9.246744 9.154682 29 C 7.844333 8.197018 8.049683 8.119235 8.028309 30 C 6.538657 6.990768 6.940398 6.986012 6.796488 31 C 10.052840 10.349852 10.260953 10.456596 10.431967 32 H 5.707293 6.396440 7.105501 6.703244 5.843658 33 H 5.499246 6.099101 5.993753 4.899126 3.900056 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387564 4.376972 3.700228 2.720747 37 H 5.620606 6.437067 7.257037 7.639040 7.172957 38 H 7.232927 7.853121 8.386873 8.761624 8.454672 39 H 9.252328 9.702853 9.991373 10.350668 10.192281 40 H 8.343470 8.616109 8.291211 8.269922 8.245924 41 H 5.998946 6.437005 6.243031 6.144049 5.941691 42 H 4.295639 5.226572 5.241830 4.225631 2.928674 43 H 4.685114 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540080 1.474534 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280594 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214923 4.270556 2.796158 29 C 6.472913 5.509850 4.953687 3.761357 2.419432 30 C 5.114793 4.125739 3.772326 2.483433 1.398198 31 C 8.819983 7.723163 6.625726 5.704826 4.230439 32 H 6.346466 7.349428 9.047314 9.483746 10.918718 33 H 5.014462 6.460419 8.787084 8.611535 9.788020 34 H 2.965861 3.099624 4.347834 4.738507 6.080132 35 H 4.882072 5.318205 6.780134 6.366887 7.077239 36 H 1.084846 2.122314 4.471730 3.899889 4.927738 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306636 4.853571 2.728391 2.737251 2.159563 39 H 8.227492 6.870789 5.070038 4.651818 3.402507 40 H 6.926180 6.141511 5.894715 4.628747 3.402129 41 H 4.449031 3.719559 4.034856 2.670156 2.141784 42 H 2.762321 4.151344 6.480840 6.206920 7.346631 43 H 3.051539 4.062905 6.029331 6.066406 7.330788 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931968 13.254924 13.654644 12.787391 11.411862 33 H 11.073939 12.193852 12.177022 11.026328 9.779105 34 H 6.997211 8.275391 8.737833 8.029964 6.705499 35 H 8.162055 9.020649 8.931297 7.955877 6.972260 36 H 6.257565 7.314518 7.289793 6.190079 4.902491 37 H 2.915354 4.251228 5.292358 5.314228 4.314693 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624334 9.729938 9.737910 8.631959 7.368852 43 H 8.451790 9.652905 9.877441 8.943491 7.634800 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464032 4.163096 0.000000 34 H 10.130266 5.620924 6.059278 0.000000 35 H 10.053615 8.144773 6.989114 4.186854 0.000000 36 H 8.603516 6.919806 4.897449 3.974546 5.127156 37 H 6.632548 9.730290 9.760056 5.053164 7.592926 38 H 4.580538 11.775565 11.293644 6.877966 8.504124 39 H 2.671744 14.059966 13.175720 9.049479 9.917567 40 H 2.673083 13.269106 11.201496 8.647867 8.139864 41 H 4.596757 10.792084 8.889393 6.311619 6.322272 42 H 11.039100 5.196736 2.577365 4.781785 6.217929 43 H 11.230176 4.791360 3.556572 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621736 2.248044 0.000000 39 H 8.318574 4.700130 2.453234 0.000000 40 H 6.499416 6.335963 4.949131 4.294179 0.000000 41 H 4.083107 4.785247 4.287364 4.948671 2.478736 42 H 2.504247 7.485123 8.874427 10.706425 8.879161 43 H 3.185299 6.905717 8.515546 10.536058 9.359177 41 42 43 41 H 0.000000 42 H 6.531270 0.000000 43 H 6.982017 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185735 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3570481143 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000016 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2292. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2342 1831. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1168 228. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000842 0.000000121 -0.000000260 2 9 0.000000364 0.000001416 -0.000000243 3 9 0.000000967 -0.000000254 0.000000353 4 8 -0.000000468 -0.000000085 -0.000000059 5 1 -0.000000477 -0.000000155 -0.000000153 6 7 0.000000362 -0.000000469 0.000000253 7 7 -0.000000098 -0.000000417 0.000000046 8 7 0.000000131 -0.000000550 0.000000170 9 7 -0.000000134 -0.000000114 0.000000037 10 7 -0.000000063 -0.000000004 -0.000000096 11 6 -0.000000008 -0.000000336 0.000000082 12 6 0.000000455 -0.000000634 0.000000295 13 6 0.000000079 -0.000000727 0.000000185 14 6 -0.000000015 -0.000000242 -0.000000009 15 6 0.000000286 0.000000109 0.000000018 16 6 0.000000163 0.000000631 -0.000000087 17 6 0.000000510 0.000000959 -0.000000086 18 6 0.000000922 0.000000869 0.000000067 19 6 0.000001121 0.000000488 0.000000222 20 6 0.000000813 0.000000079 0.000000230 21 6 0.000000062 -0.000000236 0.000000056 22 6 -0.000000258 -0.000000076 -0.000000066 23 6 -0.000000891 0.000000206 -0.000000306 24 6 -0.000000462 0.000000045 -0.000000130 25 6 -0.000000415 0.000000043 -0.000000135 26 6 -0.000000730 0.000000183 -0.000000297 27 6 -0.000000671 0.000000072 -0.000000264 28 6 -0.000000227 0.000000021 -0.000000123 29 6 0.000000132 -0.000000053 -0.000000034 30 6 0.000000008 -0.000000121 0.000000004 31 6 -0.000000240 0.000000111 0.000000152 32 1 -0.000000164 -0.000000164 -0.000000007 33 1 0.000000782 -0.000000793 0.000000427 34 1 -0.000000184 0.000000677 -0.000000218 35 1 0.000001134 0.000001159 0.000000054 36 1 0.000000321 -0.000000456 0.000000201 37 1 -0.000001170 0.000000314 -0.000000420 38 1 -0.000001049 0.000000277 -0.000000361 39 1 -0.000000912 0.000000256 -0.000000305 40 1 0.000000407 -0.000000177 0.000000180 41 1 0.000000251 -0.000000182 0.000000126 42 1 0.000000396 -0.000000827 0.000000315 43 1 -0.000000187 -0.000000963 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001416 RMS 0.000000455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000038 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 57 DE= -5.05D-11 DEPred=-2.86D-12 R= 1.77D+01 Trust test= 1.77D+01 RLast= 3.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00067 0.00260 0.00398 0.00768 0.01104 Eigenvalues --- 0.01319 0.01521 0.01574 0.01690 0.01812 Eigenvalues --- 0.01891 0.01934 0.01993 0.02093 0.02109 Eigenvalues --- 0.02120 0.02170 0.02188 0.02198 0.02210 Eigenvalues --- 0.02225 0.02234 0.02243 0.02394 0.02433 Eigenvalues --- 0.02477 0.02515 0.02541 0.02585 0.02620 Eigenvalues --- 0.02869 0.03716 0.04189 0.05181 0.05693 Eigenvalues --- 0.05807 0.05885 0.06563 0.06612 0.07471 Eigenvalues --- 0.08276 0.08371 0.09277 0.10475 0.12397 Eigenvalues --- 0.13113 0.14063 0.15790 0.15894 0.15987 Eigenvalues --- 0.15999 0.16001 0.16008 0.16022 0.16086 Eigenvalues --- 0.16673 0.17843 0.18543 0.19621 0.21022 Eigenvalues --- 0.22006 0.22525 0.22799 0.22915 0.23830 Eigenvalues --- 0.23887 0.24185 0.24310 0.24502 0.24999 Eigenvalues --- 0.25157 0.25678 0.25895 0.26772 0.28073 Eigenvalues --- 0.29027 0.29839 0.30811 0.31866 0.32685 Eigenvalues --- 0.33268 0.34208 0.34371 0.35001 0.35086 Eigenvalues --- 0.35197 0.35333 0.35363 0.35429 0.35469 Eigenvalues --- 0.35493 0.35636 0.35637 0.35742 0.35877 Eigenvalues --- 0.36078 0.36244 0.36757 0.41420 0.42678 Eigenvalues --- 0.42836 0.42986 0.44621 0.46112 0.46661 Eigenvalues --- 0.46886 0.47905 0.48422 0.49015 0.49581 Eigenvalues --- 0.50099 0.51314 0.51856 0.52977 0.53697 Eigenvalues --- 0.54547 0.56363 0.57123 0.58822 0.60624 Eigenvalues --- 0.64946 0.67701 1.33513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.13623658D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16576 0.83424 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 3.29622 0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 0.00000 2.53732 R4 2.56022 0.00000 0.00000 -0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 -0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 0.00000 -0.00000 2.74604 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.181323D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681380 5.296135 7.291144 2 9 0 -1.137534 7.904987 3.756129 3 9 0 3.818346 9.714344 3.895155 4 8 0 3.133407 5.687223 4.876699 5 1 0 3.391163 5.429057 3.965722 6 7 0 5.358894 7.366264 0.981252 7 7 0 4.540819 5.973090 2.545050 8 7 0 5.011683 7.104868 3.122683 9 7 0 2.004543 7.550158 8.468183 10 7 0 -0.402223 9.353911 15.460043 11 6 0 4.769157 6.181537 1.262320 12 6 0 5.489050 7.920805 2.171434 13 6 0 4.924410 7.275548 4.563123 14 6 0 3.515676 7.001732 5.052190 15 6 0 2.372606 8.051830 4.905972 16 6 0 1.032752 7.532425 4.538634 17 6 0 0.076637 8.366336 4.096368 18 6 0 0.271816 9.798976 4.214803 19 6 0 1.548629 10.216400 4.189280 20 6 0 2.585970 9.405628 4.365744 21 6 0 3.013389 7.630616 6.283465 22 6 0 2.262693 6.939595 7.351494 23 6 0 1.047649 5.496002 8.873048 24 6 0 1.313247 6.747721 9.348476 25 6 0 0.937736 7.291096 10.666804 26 6 0 0.270416 6.511215 11.617353 27 6 0 -0.076440 7.036790 12.849085 28 6 0 0.242495 8.363436 13.153814 29 6 0 0.909805 9.151762 12.213022 30 6 0 1.251889 8.616320 10.983104 31 6 0 -0.114373 8.912071 14.430063 32 1 0 4.500600 5.453277 0.510680 33 1 0 5.907910 8.892259 2.387980 34 1 0 0.829467 6.475465 4.642597 35 1 0 -0.577678 10.416209 4.500397 36 1 0 3.614098 8.436814 6.691000 37 1 0 0.524794 4.685884 9.358426 38 1 0 0.017796 5.479884 11.399559 39 1 0 -0.593164 6.425028 13.579419 40 1 0 1.156738 10.180271 12.449832 41 1 0 1.768666 9.220195 10.248030 42 1 0 5.254243 8.281134 4.805015 43 1 0 5.585842 6.551694 5.046410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220030 0.000000 3 F 5.968244 5.277675 0.000000 4 O 2.844446 4.941163 4.201223 0.000000 5 H 3.741585 5.165584 4.307105 0.981309 0.000000 6 N 7.591066 7.084754 4.046924 4.790248 4.065931 7 N 5.582121 6.119039 4.042491 2.738452 1.906827 8 N 5.633694 6.233323 2.971553 2.934999 2.478941 9 N 2.563294 5.674681 5.374586 4.200431 5.166618 10 N 9.356167 11.816161 12.316240 11.745316 12.724531 11 C 6.831180 6.639154 4.507392 3.997970 3.126256 12 C 6.899180 6.813452 2.996539 4.225684 3.718792 13 C 4.677330 6.147731 2.759942 2.414291 2.473310 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709541 3.696591 2.424019 2.484158 2.966559 16 C 3.605277 2.336933 3.596439 2.816347 3.211619 17 C 4.712529 1.342690 3.982211 4.138890 4.430662 18 C 5.632613 2.404963 3.561912 5.053051 5.374809 19 C 5.817920 3.570116 2.343115 4.847423 5.134547 20 C 5.124859 4.060547 1.354810 3.793060 4.076945 21 C 2.870447 4.867532 3.270153 2.402118 3.218930 22 C 1.744284 5.041842 4.697401 2.907093 3.875387 23 C 1.715803 6.063093 7.088766 4.511957 5.438602 24 C 2.544649 6.214494 6.694408 4.943119 5.918670 25 C 3.990984 7.241618 7.747598 6.396772 7.375025 26 C 4.709918 8.107019 9.081861 7.369674 8.334122 27 C 6.083627 9.195734 10.124797 8.699620 9.670740 28 C 6.771235 9.509529 10.016709 9.166795 10.146218 29 C 6.299688 8.790056 8.829667 8.412435 9.382624 30 C 4.983840 7.644901 7.617834 7.029076 7.998675 31 C 8.201456 10.770048 11.273607 10.593134 11.572494 32 H 7.344889 6.952149 5.484234 4.581056 3.628877 33 H 7.405179 7.244641 2.704381 4.915674 4.562571 34 H 3.021817 2.588137 4.470169 2.446276 2.848757 35 H 6.253540 2.678360 4.492657 6.023045 6.396036 36 H 3.736233 5.610197 3.080674 3.329115 4.064904 37 H 2.446171 6.671708 8.122822 5.281422 6.152206 38 H 4.436254 8.101724 9.417586 7.231717 8.163586 39 H 6.781618 9.949051 11.138491 9.495737 10.454185 40 H 7.123348 9.274754 8.971273 9.024801 9.977315 41 H 4.914167 7.233294 6.693609 6.572337 7.514827 42 H 5.277917 6.488179 2.223451 3.351338 3.508536 43 H 4.675476 6.978539 3.801551 2.605868 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633502 6.149435 0.000000 10 N 15.709124 14.235894 13.659394 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439640 12 C 1.319465 2.198255 1.341084 7.206124 14.606438 13 C 3.609266 2.432315 1.453140 4.883700 12.305912 14 C 4.483622 2.897373 2.443701 3.775355 11.366886 15 C 4.979090 3.820505 3.322888 3.616144 10.990155 16 C 5.603399 4.325788 4.244952 4.047969 11.164862 17 C 6.213399 5.297466 5.185947 4.847241 11.416555 18 C 6.500177 5.970752 5.560332 5.113783 11.274212 19 C 5.738713 5.446318 4.776191 5.062185 11.470825 20 C 4.827307 4.349561 3.566901 4.539916 11.489798 21 C 5.803855 4.365339 3.776259 2.407746 9.942120 22 C 7.095667 5.406098 5.046495 1.298624 8.870133 23 C 9.185050 7.243853 7.167198 2.301982 7.770077 24 C 9.314520 7.569933 7.250275 1.377212 6.861947 25 C 10.647168 8.982329 8.575867 2.457462 5.387564 26 C 11.821606 10.041544 9.746357 3.742175 4.826969 27 C 13.057444 11.341238 10.977091 4.877124 3.506036 28 C 13.241721 11.693384 11.178227 5.071625 2.591407 29 C 12.212086 10.805457 10.180837 4.217512 3.507909 30 C 10.884262 9.434219 8.843459 2.833376 4.829400 31 C 14.601941 13.098166 12.545887 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209136 33 H 2.146849 3.227252 2.130205 7.348903 14.522732 34 H 5.891915 4.292577 4.494132 4.143777 11.261424 35 H 7.545159 7.054340 6.641087 5.534026 11.012407 36 H 6.065608 4.910973 4.057119 2.556405 9.688551 37 H 10.036434 8.012956 8.054078 3.344586 7.738189 38 H 11.858620 9.955065 9.802356 4.101971 5.627791 39 H 13.965196 12.178642 11.883595 5.842835 3.485909 40 H 12.534156 11.280828 10.550565 4.846627 3.489213 41 H 10.109400 8.807067 8.109399 2.452043 5.647629 42 H 3.933077 3.308094 2.067046 4.951129 12.110990 43 H 4.152173 2.771941 2.082400 5.052837 12.335035 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540739 0.000000 14 C 4.075174 3.610770 1.516144 0.000000 15 C 4.745277 4.148143 2.689212 1.559068 0.000000 16 C 5.149744 5.060936 3.900203 2.590422 1.483216 17 C 5.901264 5.761778 4.990850 3.821352 2.454761 18 C 6.482986 5.909519 5.304305 4.364450 2.818431 19 C 5.934561 4.986820 4.492690 3.866262 2.424448 20 C 4.979188 3.930340 3.169306 2.667261 1.473139 21 C 5.513116 4.808524 2.595698 1.470995 1.576550 22 C 6.628352 6.181034 3.869446 2.619280 2.688815 23 C 8.499574 8.397461 6.063952 4.791382 4.901578 24 C 8.811913 8.385905 6.018198 4.834593 4.749609 25 C 10.215440 9.658276 7.290317 6.184933 5.985378 26 C 11.294869 10.883312 8.485637 7.339870 7.199676 27 C 12.588264 12.073458 9.681047 8.584643 8.373839 28 C 12.909648 12.179284 9.843973 8.843318 8.524165 29 C 11.984770 11.104874 8.840712 7.917747 7.532770 30 C 10.620405 9.802184 7.516731 6.550372 6.205336 31 C 14.307136 13.514990 11.199288 10.235779 9.880961 32 H 1.080485 3.134299 4.463472 4.898275 5.531675 33 H 3.148315 1.079842 2.883101 4.049060 4.420970 34 H 5.199405 5.468763 4.173129 2.767750 2.221615 35 H 7.550248 6.961057 6.335666 5.358981 3.802494 36 H 5.990910 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314581 7.004136 5.731684 5.879486 38 H 11.217458 11.002319 8.604425 7.405423 7.370666 39 H 13.435948 13.014331 10.604744 9.483079 9.309724 40 H 12.417724 11.380667 9.210480 8.390042 7.932113 41 H 9.948838 8.986717 6.786644 5.913576 5.501582 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185801 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734862 4.061696 3.635576 2.647831 22 C 3.126721 4.172563 4.688122 4.609440 3.885941 23 C 4.788986 5.656710 6.388799 6.668645 6.161769 24 C 4.881498 5.633273 6.062124 6.221290 5.788948 25 C 6.133655 6.713290 6.954224 7.133646 6.847720 26 C 7.192516 7.748822 8.099823 8.398720 8.144032 27 C 8.398783 8.854445 9.072033 9.367123 9.201462 28 C 8.691169 9.058966 9.053594 9.246748 9.154683 29 C 7.844335 8.197020 8.049685 8.119236 8.028310 30 C 6.538658 6.990769 6.940398 6.986012 6.796487 31 C 10.052844 10.349859 10.260959 10.456600 10.431969 32 H 5.707297 6.396446 7.105508 6.703250 5.843663 33 H 5.499239 6.099093 5.993744 4.899118 3.900049 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387564 4.376972 3.700228 2.720747 37 H 5.620606 6.437067 7.257036 7.639039 7.172957 38 H 7.232935 7.853132 8.386883 8.761630 8.454676 39 H 9.252335 9.702864 9.991384 10.350675 10.192285 40 H 8.343471 8.616109 8.291211 8.269921 8.245923 41 H 5.998944 6.437001 6.243026 6.144045 5.941689 42 H 4.295639 5.226571 5.241829 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280594 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214923 4.270556 2.796158 29 C 6.472913 5.509850 4.953687 3.761356 2.419432 30 C 5.114793 4.125739 3.772326 2.483433 1.398198 31 C 8.819982 7.723163 6.625726 5.704826 4.230439 32 H 6.346467 7.349429 9.047314 9.483746 10.918719 33 H 5.014459 6.460416 8.787082 8.611532 9.788017 34 H 2.965862 3.099625 4.347835 4.738509 6.080135 35 H 4.882071 5.318205 6.780133 6.366889 7.077244 36 H 1.084846 2.122313 4.471730 3.899889 4.927738 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306636 4.853571 2.728391 2.737251 2.159563 39 H 8.227491 6.870789 5.070038 4.651818 3.402507 40 H 6.926180 6.141512 5.894715 4.628747 3.402129 41 H 4.449031 3.719559 4.034855 2.670156 2.141784 42 H 2.762321 4.151344 6.480840 6.206919 7.346630 43 H 3.051539 4.062905 6.029331 6.066404 7.330786 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654645 12.787392 11.411864 33 H 11.073935 12.193848 12.177018 11.026325 9.779102 34 H 6.997217 8.275398 8.737838 8.029967 6.705501 35 H 8.162065 9.020660 8.931304 7.955879 6.972260 36 H 6.257563 7.314516 7.289792 6.190079 4.902491 37 H 2.915355 4.251228 5.292358 5.314228 4.314693 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624332 9.729935 9.737908 8.631958 7.368852 43 H 8.451786 9.652900 9.877437 8.943489 7.634799 31 32 33 34 35 31 C 0.000000 32 H 15.066866 0.000000 33 H 13.464028 4.163096 0.000000 34 H 10.130271 5.620927 6.059271 0.000000 35 H 10.053623 8.144780 6.989105 4.186854 0.000000 36 H 8.603515 6.919807 4.897447 3.974546 5.127156 37 H 6.632548 9.730290 9.760054 5.053165 7.592925 38 H 4.580538 11.775565 11.293640 6.877975 8.504136 39 H 2.671744 14.059967 13.175716 9.049487 9.917580 40 H 2.673083 13.269108 11.201494 8.647868 8.139863 41 H 4.596757 10.792086 8.889391 6.311618 6.322267 42 H 11.039098 5.196736 2.577365 4.781785 6.217929 43 H 11.230172 4.791359 3.556575 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621734 2.248045 0.000000 39 H 8.318573 4.700131 2.453234 0.000000 40 H 6.499416 6.335963 4.949131 4.294179 0.000000 41 H 4.083108 4.785247 4.287364 4.948671 2.478736 42 H 2.504247 7.485123 8.874424 10.706422 8.879161 43 H 3.185299 6.905717 8.515539 10.536052 9.359176 41 42 43 41 H 0.000000 42 H 6.531271 0.000000 43 H 6.982018 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185733 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3569366935 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 463. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1929 37. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2485 1743. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 2 cycles NFock= 2 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 -0.000000786 0.000000094 -0.000000248 2 9 0.000000328 0.000001409 -0.000000232 3 9 0.000000919 -0.000000266 0.000000343 4 8 -0.000000452 -0.000000092 -0.000000077 5 1 -0.000000491 -0.000000137 -0.000000148 6 7 0.000000419 -0.000000529 0.000000238 7 7 -0.000000277 -0.000000308 0.000000035 8 7 0.000000150 -0.000000590 0.000000210 9 7 -0.000000202 -0.000000103 0.000000033 10 7 -0.000000088 -0.000000028 -0.000000190 11 6 -0.000000052 -0.000000292 0.000000039 12 6 0.000000572 -0.000000693 0.000000320 13 6 0.000000082 -0.000000706 0.000000189 14 6 -0.000000030 -0.000000251 -0.000000001 15 6 0.000000271 0.000000128 0.000000008 16 6 0.000000190 0.000000633 -0.000000084 17 6 0.000000569 0.000000936 -0.000000059 18 6 0.000000898 0.000000856 0.000000075 19 6 0.000001122 0.000000548 0.000000192 20 6 0.000000885 0.000000023 0.000000230 21 6 0.000000044 -0.000000220 0.000000030 22 6 -0.000000247 -0.000000089 -0.000000053 23 6 -0.000000846 0.000000212 -0.000000275 24 6 -0.000000478 0.000000064 -0.000000122 25 6 -0.000000400 0.000000033 -0.000000126 26 6 -0.000000723 0.000000209 -0.000000376 27 6 -0.000000762 -0.000000088 -0.000000341 28 6 -0.000000215 -0.000000017 -0.000000219 29 6 0.000000258 0.000000028 -0.000000149 30 6 0.000000056 -0.000000200 -0.000000021 31 6 -0.000000301 0.000000255 0.000000502 32 1 -0.000000210 -0.000000140 -0.000000009 33 1 0.000000831 -0.000000812 0.000000434 34 1 -0.000000190 0.000000696 -0.000000211 35 1 0.000001133 0.000001162 0.000000050 36 1 0.000000316 -0.000000456 0.000000212 37 1 -0.000001158 0.000000311 -0.000000419 38 1 -0.000001086 0.000000299 -0.000000365 39 1 -0.000000978 0.000000272 -0.000000285 40 1 0.000000431 -0.000000156 0.000000221 41 1 0.000000288 -0.000000196 0.000000159 42 1 0.000000398 -0.000000834 0.000000314 43 1 -0.000000186 -0.000000966 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001409 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000064 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 58 DE= 5.91D-12 DEPred=-6.18D-12 R=-9.56D-01 Trust test=-9.56D-01 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00029 0.00262 0.00300 0.00857 0.01111 Eigenvalues --- 0.01324 0.01534 0.01579 0.01693 0.01814 Eigenvalues --- 0.01896 0.01942 0.01987 0.02097 0.02110 Eigenvalues --- 0.02122 0.02171 0.02197 0.02204 0.02223 Eigenvalues --- 0.02234 0.02242 0.02271 0.02381 0.02441 Eigenvalues --- 0.02453 0.02539 0.02560 0.02607 0.02666 Eigenvalues --- 0.02919 0.03762 0.04263 0.05314 0.05696 Eigenvalues --- 0.05815 0.05905 0.06560 0.06621 0.07490 Eigenvalues --- 0.08318 0.08799 0.09288 0.10615 0.12480 Eigenvalues --- 0.13117 0.14661 0.15815 0.15967 0.15986 Eigenvalues --- 0.15999 0.16001 0.16013 0.16037 0.16090 Eigenvalues --- 0.16916 0.17850 0.18567 0.19784 0.21011 Eigenvalues --- 0.22042 0.22646 0.22794 0.22971 0.23836 Eigenvalues --- 0.23967 0.24231 0.24371 0.24571 0.24995 Eigenvalues --- 0.25157 0.25876 0.25941 0.26905 0.28151 Eigenvalues --- 0.29339 0.29884 0.30891 0.31906 0.32699 Eigenvalues --- 0.33315 0.34307 0.34380 0.35009 0.35113 Eigenvalues --- 0.35296 0.35357 0.35372 0.35430 0.35472 Eigenvalues --- 0.35501 0.35640 0.35650 0.35767 0.35885 Eigenvalues --- 0.36081 0.36254 0.36867 0.41429 0.42749 Eigenvalues --- 0.42925 0.44834 0.45515 0.46112 0.46794 Eigenvalues --- 0.46923 0.48238 0.48580 0.49439 0.49936 Eigenvalues --- 0.50314 0.51554 0.52007 0.53007 0.54028 Eigenvalues --- 0.54642 0.56443 0.57986 0.58842 0.61252 Eigenvalues --- 0.64951 0.67795 1.34499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-6.45750649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41398 0.58602 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 -0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 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-0.00087 D109 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D112 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.438754D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681380 5.296135 7.291144 2 9 0 -1.137535 7.904982 3.756132 3 9 0 3.818344 9.714344 3.895154 4 8 0 3.133409 5.687222 4.876699 5 1 0 3.391166 5.429056 3.965722 6 7 0 5.358893 7.366266 0.981252 7 7 0 4.540821 5.973091 2.545050 8 7 0 5.011684 7.104870 3.122682 9 7 0 2.004544 7.550157 8.468183 10 7 0 -0.402223 9.353913 15.460043 11 6 0 4.769158 6.181538 1.262320 12 6 0 5.489050 7.920807 2.171433 13 6 0 4.924410 7.275550 4.563122 14 6 0 3.515677 7.001732 5.052189 15 6 0 2.372606 8.051829 4.905972 16 6 0 1.032752 7.532423 4.538635 17 6 0 0.076635 8.366333 4.096370 18 6 0 0.271813 9.798973 4.214805 19 6 0 1.548626 10.216398 4.189282 20 6 0 2.585968 9.405627 4.365744 21 6 0 3.013389 7.630616 6.283464 22 6 0 2.262694 6.939594 7.351494 23 6 0 1.047650 5.496001 8.873048 24 6 0 1.313248 6.747721 9.348476 25 6 0 0.937737 7.291096 10.666803 26 6 0 0.270409 6.511218 11.617350 27 6 0 -0.076446 7.036793 12.849082 28 6 0 0.242495 8.363437 13.153814 29 6 0 0.909813 9.151761 12.213024 30 6 0 1.251896 8.616318 10.983107 31 6 0 -0.114373 8.912073 14.430063 32 1 0 4.500601 5.453279 0.510680 33 1 0 5.907909 8.892262 2.387979 34 1 0 0.829469 6.475462 4.642597 35 1 0 -0.577681 10.416205 4.500401 36 1 0 3.614098 8.436814 6.690999 37 1 0 0.524794 4.685884 9.358426 38 1 0 0.017783 5.479889 11.399554 39 1 0 -0.593177 6.425034 13.579413 40 1 0 1.156751 10.180268 12.449836 41 1 0 1.768678 9.220191 10.248034 42 1 0 5.254242 8.281137 4.805014 43 1 0 5.585843 6.551696 5.046410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220027 0.000000 3 F 5.968244 5.277675 0.000000 4 O 2.844448 4.941163 4.201224 0.000000 5 H 3.741587 5.165585 4.307105 0.981309 0.000000 6 N 7.591067 7.084755 4.046923 4.790248 4.065931 7 N 5.582122 6.119040 4.042491 2.738452 1.906827 8 N 5.633695 6.233324 2.971553 2.934999 2.478941 9 N 2.563294 5.674680 5.374586 4.200431 5.166619 10 N 9.356167 11.816159 12.316239 11.745317 12.724532 11 C 6.831181 6.639155 4.507392 3.997970 3.126256 12 C 6.899181 6.813454 2.996539 4.225685 3.718792 13 C 4.677332 6.147731 2.759943 2.414291 2.473311 14 C 3.359557 4.914062 2.964558 1.380167 1.915522 15 C 3.709541 3.696591 2.424019 2.484158 2.966559 16 C 3.605275 2.336933 3.596439 2.816347 3.211619 17 C 4.712527 1.342690 3.982211 4.138890 4.430663 18 C 5.632610 2.404963 3.561912 5.053051 5.374809 19 C 5.817918 3.570115 2.343115 4.847423 5.134547 20 C 5.124859 4.060547 1.354810 3.793060 4.076945 21 C 2.870447 4.867531 3.270154 2.402118 3.218930 22 C 1.744284 5.041841 4.697401 2.907093 3.875388 23 C 1.715803 6.063089 7.088765 4.511958 5.438603 24 C 2.544649 6.214491 6.694407 4.943120 5.918671 25 C 3.990984 7.241615 7.747597 6.396772 7.375026 26 C 4.709918 8.107011 9.081860 7.369675 8.334123 27 C 6.083627 9.195727 10.124796 8.699621 9.670741 28 C 6.771235 9.509526 10.016708 9.166796 10.146219 29 C 6.299688 8.790058 8.829667 8.412436 9.382624 30 C 4.983840 7.644903 7.617834 7.029076 7.998675 31 C 8.201457 10.770046 11.273607 10.593135 11.572495 32 H 7.344890 6.952151 5.484234 4.581056 3.628877 33 H 7.405181 7.244642 2.704381 4.915674 4.562572 34 H 3.021815 2.588137 4.470169 2.446276 2.848757 35 H 6.253537 2.678360 4.492657 6.023045 6.396036 36 H 3.736233 5.610196 3.080674 3.329115 4.064904 37 H 2.446171 6.671704 8.122822 5.281423 6.152208 38 H 4.436254 8.101712 9.417585 7.231718 8.163587 39 H 6.781618 9.949041 11.138490 9.495738 10.454187 40 H 7.123348 9.274759 8.971273 9.024801 9.977315 41 H 4.914167 7.233301 6.693609 6.572336 7.514827 42 H 5.277918 6.488179 2.223451 3.351338 3.508536 43 H 4.675478 6.978540 3.801551 2.605869 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633502 6.149435 0.000000 10 N 15.709124 14.235894 13.659394 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439640 12 C 1.319465 2.198255 1.341084 7.206124 14.606438 13 C 3.609266 2.432315 1.453140 4.883700 12.305912 14 C 4.483622 2.897373 2.443701 3.775355 11.366886 15 C 4.979090 3.820505 3.322888 3.616144 10.990155 16 C 5.603399 4.325789 4.244953 4.047968 11.164861 17 C 6.213400 5.297467 5.185948 4.847240 11.416553 18 C 6.500178 5.970752 5.560333 5.113781 11.274208 19 C 5.738714 5.446318 4.776192 5.062184 11.470821 20 C 4.827307 4.349561 3.566901 4.539915 11.489796 21 C 5.803855 4.365338 3.776259 2.407746 9.942120 22 C 7.095667 5.406098 5.046495 1.298624 8.870134 23 C 9.185051 7.243854 7.167199 2.301982 7.770078 24 C 9.314521 7.569934 7.250276 1.377212 6.861947 25 C 10.647168 8.982329 8.575867 2.457462 5.387564 26 C 11.821606 10.041545 9.746358 3.742175 4.826969 27 C 13.057445 11.341239 10.977092 4.877124 3.506036 28 C 13.241720 11.693384 11.178227 5.071624 2.591408 29 C 12.212085 10.805456 10.180836 4.217511 3.507910 30 C 10.884262 9.434218 8.843458 2.833375 4.829401 31 C 14.601941 13.098167 12.545888 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209136 33 H 2.146849 3.227252 2.130206 7.348903 14.522731 34 H 5.891916 4.292577 4.494132 4.143777 11.261424 35 H 7.545161 7.054341 6.641088 5.534024 11.012402 36 H 6.065608 4.910972 4.057119 2.556405 9.688551 37 H 10.036435 8.012957 8.054079 3.344586 7.738189 38 H 11.858621 9.955067 9.802358 4.101971 5.627791 39 H 13.965197 12.178644 11.883597 5.842836 3.485910 40 H 12.534154 11.280827 10.550563 4.846626 3.489213 41 H 10.109399 8.807066 8.109397 2.452043 5.647630 42 H 3.933077 3.308094 2.067046 4.951129 12.110990 43 H 4.152173 2.771941 2.082400 5.052837 12.335035 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610770 1.516144 0.000000 15 C 4.745276 4.148143 2.689212 1.559068 0.000000 16 C 5.149744 5.060937 3.900204 2.590422 1.483216 17 C 5.901265 5.761780 4.990850 3.821352 2.454761 18 C 6.482987 5.909521 5.304305 4.364450 2.818431 19 C 5.934562 4.986822 4.492690 3.866262 2.424448 20 C 4.979188 3.930340 3.169306 2.667261 1.473139 21 C 5.513116 4.808524 2.595698 1.470995 1.576550 22 C 6.628353 6.181034 3.869447 2.619281 2.688815 23 C 8.499575 8.397462 6.063953 4.791382 4.901577 24 C 8.811913 8.385905 6.018198 4.834594 4.749609 25 C 10.215440 9.658276 7.290317 6.184933 5.985378 26 C 11.294870 10.883313 8.485638 7.339871 7.199675 27 C 12.588264 12.073459 9.681048 8.584644 8.373837 28 C 12.909648 12.179284 9.843973 8.843319 8.524164 29 C 11.984769 11.104873 8.840710 7.917746 7.532770 30 C 10.620404 9.802183 7.516729 6.550372 6.205337 31 C 14.307136 13.514990 11.199288 10.235779 9.880961 32 H 1.080485 3.134299 4.463472 4.898274 5.531674 33 H 3.148315 1.079842 2.883102 4.049061 4.420970 34 H 5.199406 5.468763 4.173129 2.767750 2.221615 35 H 7.550249 6.961058 6.335666 5.358981 3.802494 36 H 5.990910 4.920182 2.755597 2.180561 2.208130 37 H 9.262751 9.314582 7.004137 5.731685 5.879485 38 H 11.217459 11.002321 8.604428 7.405424 7.370663 39 H 13.435949 13.014332 10.604746 9.483080 9.309722 40 H 12.417723 11.380665 9.210477 8.390041 7.932114 41 H 9.948837 8.986715 6.786641 5.913575 5.501584 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185801 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635575 2.647831 22 C 3.126720 4.172562 4.688120 4.609439 3.885940 23 C 4.788984 5.656706 6.388796 6.668642 6.161768 24 C 4.881497 5.633271 6.062121 6.221288 5.788947 25 C 6.133654 6.713287 6.954220 7.133643 6.847719 26 C 7.192512 7.748816 8.099815 8.398714 8.144029 27 C 8.398779 8.854439 9.072026 9.367117 9.201459 28 C 8.691168 9.058963 9.053590 9.246745 9.154682 29 C 7.844337 8.197022 8.049685 8.119235 8.028309 30 C 6.538659 6.990771 6.940399 6.986012 6.796488 31 C 10.052844 10.349856 10.260956 10.456597 10.431968 32 H 5.707298 6.396447 7.105509 6.703251 5.843663 33 H 5.499240 6.099094 5.993746 4.899120 3.900050 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376971 3.700227 2.720747 37 H 5.620604 6.437064 7.257032 7.639036 7.172956 38 H 7.232929 7.853122 8.386873 8.761623 8.454672 39 H 9.252331 9.702856 9.991374 10.350668 10.192282 40 H 8.343474 8.616113 8.291214 8.269923 8.245924 41 H 5.998949 6.437007 6.243032 6.144049 5.941691 42 H 4.295639 5.226571 5.241829 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280594 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214923 4.270556 2.796158 29 C 6.472912 5.509849 4.953687 3.761356 2.419432 30 C 5.114793 4.125739 3.772326 2.483432 1.398198 31 C 8.819983 7.723163 6.625726 5.704826 4.230440 32 H 6.346467 7.349429 9.047315 9.483747 10.918719 33 H 5.014459 6.460417 8.787083 8.611532 9.788017 34 H 2.965862 3.099625 4.347834 4.738509 6.080135 35 H 4.882071 5.318203 6.780129 6.366885 7.077239 36 H 1.084846 2.122313 4.471730 3.899889 4.927737 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306636 4.853571 2.728391 2.737251 2.159563 39 H 8.227492 6.870789 5.070038 4.651818 3.402507 40 H 6.926180 6.141511 5.894715 4.628747 3.402129 41 H 4.449030 3.719559 4.034855 2.670156 2.141784 42 H 2.762320 4.151344 6.480841 6.206920 7.346630 43 H 3.051539 4.062905 6.029333 6.066405 7.330786 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418753 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254926 13.654645 12.787392 11.411863 33 H 11.073936 12.193848 12.177018 11.026324 9.779101 34 H 6.997214 8.275395 8.737837 8.029969 6.705503 35 H 8.162055 9.020651 8.931299 7.955880 6.972261 36 H 6.257564 7.314517 7.289792 6.190078 4.902489 37 H 2.915354 4.251228 5.292358 5.314228 4.314693 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624333 9.729936 9.737908 8.631956 7.368850 43 H 8.451789 9.652903 9.877438 8.943487 7.634797 31 32 33 34 35 31 C 0.000000 32 H 15.066866 0.000000 33 H 13.464028 4.163096 0.000000 34 H 10.130271 5.620927 6.059272 0.000000 35 H 10.053619 8.144782 6.989106 4.186854 0.000000 36 H 8.603515 6.919807 4.897447 3.974546 5.127155 37 H 6.632548 9.730291 9.760055 5.053163 7.592920 38 H 4.580538 11.775566 11.293642 6.877970 8.504123 39 H 2.671745 14.059967 13.175717 9.049483 9.917568 40 H 2.673083 13.269107 11.201492 8.647871 8.139867 41 H 4.596758 10.792085 8.889389 6.311622 6.322274 42 H 11.039097 5.196736 2.577365 4.781784 6.217929 43 H 11.230173 4.791359 3.556575 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621735 2.248045 0.000000 39 H 8.318573 4.700131 2.453234 0.000000 40 H 6.499414 6.335963 4.949131 4.294179 0.000000 41 H 4.083105 4.785247 4.287364 4.948671 2.478736 42 H 2.504247 7.485124 8.874427 10.706424 8.879157 43 H 3.185298 6.905720 8.515545 10.536056 9.359172 41 42 43 41 H 0.000000 42 H 6.531267 0.000000 43 H 6.982013 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185733 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3569664811 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000005 -0.000004 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2681. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2155 423. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2681. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3286 2683. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000787 0.000000125 -0.000000269 2 9 0.000000358 0.000001406 -0.000000237 3 9 0.000000950 -0.000000260 0.000000337 4 8 -0.000000471 -0.000000140 -0.000000138 5 1 -0.000000493 -0.000000095 -0.000000071 6 7 0.000000429 -0.000000491 0.000000214 7 7 -0.000000210 -0.000000355 0.000000029 8 7 0.000000140 -0.000000588 0.000000182 9 7 -0.000000132 -0.000000081 -0.000000035 10 7 -0.000000120 0.000000037 0.000000014 11 6 -0.000000016 -0.000000329 0.000000084 12 6 0.000000499 -0.000000657 0.000000319 13 6 0.000000086 -0.000000682 0.000000196 14 6 -0.000000048 -0.000000297 0.000000068 15 6 0.000000313 0.000000128 0.000000054 16 6 0.000000178 0.000000609 -0.000000090 17 6 0.000000491 0.000000987 -0.000000098 18 6 0.000000968 0.000000872 0.000000065 19 6 0.000001085 0.000000503 0.000000177 20 6 0.000000818 0.000000101 0.000000234 21 6 0.000000064 -0.000000230 0.000000084 22 6 -0.000000257 -0.000000086 -0.000000054 23 6 -0.000000849 0.000000169 -0.000000310 24 6 -0.000000474 0.000000042 -0.000000162 25 6 -0.000000404 0.000000056 -0.000000119 26 6 -0.000000719 0.000000168 -0.000000210 27 6 -0.000000625 0.000000294 -0.000000173 28 6 -0.000000265 0.000000038 -0.000000032 29 6 0.000000009 -0.000000142 0.000000143 30 6 -0.000000029 -0.000000064 0.000000044 31 6 -0.000000093 -0.000000064 -0.000000300 32 1 -0.000000206 -0.000000151 -0.000000024 33 1 0.000000804 -0.000000817 0.000000431 34 1 -0.000000191 0.000000667 -0.000000217 35 1 0.000001147 0.000001151 0.000000051 36 1 0.000000298 -0.000000457 0.000000206 37 1 -0.000001168 0.000000303 -0.000000415 38 1 -0.000001048 0.000000262 -0.000000376 39 1 -0.000000896 0.000000275 -0.000000356 40 1 0.000000395 -0.000000226 0.000000148 41 1 0.000000265 -0.000000186 0.000000113 42 1 0.000000402 -0.000000831 0.000000322 43 1 -0.000000197 -0.000000965 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001406 RMS 0.000000455 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 0.000000041 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 59 DE= 3.64D-11 DEPred=-4.44D-12 R=-8.20D+00 Trust test=-8.20D+00 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00065 0.00232 0.00329 0.00766 0.01106 Eigenvalues --- 0.01304 0.01531 0.01564 0.01679 0.01813 Eigenvalues --- 0.01898 0.01928 0.01986 0.02092 0.02112 Eigenvalues --- 0.02122 0.02171 0.02197 0.02207 0.02221 Eigenvalues --- 0.02230 0.02237 0.02245 0.02378 0.02441 Eigenvalues --- 0.02466 0.02537 0.02550 0.02597 0.02610 Eigenvalues --- 0.02805 0.03721 0.04047 0.05024 0.05693 Eigenvalues --- 0.05808 0.05890 0.06554 0.06624 0.07477 Eigenvalues --- 0.08272 0.08410 0.09268 0.10528 0.12038 Eigenvalues --- 0.13051 0.13615 0.15793 0.15902 0.15987 Eigenvalues --- 0.15999 0.16001 0.16009 0.16024 0.16086 Eigenvalues --- 0.16701 0.17791 0.18583 0.19601 0.21007 Eigenvalues --- 0.22002 0.22280 0.22792 0.22925 0.23772 Eigenvalues --- 0.23835 0.24171 0.24335 0.24508 0.24996 Eigenvalues --- 0.25152 0.25531 0.25887 0.26603 0.28064 Eigenvalues --- 0.28774 0.29821 0.30783 0.31843 0.32665 Eigenvalues --- 0.33279 0.33985 0.34370 0.34916 0.35035 Eigenvalues --- 0.35145 0.35338 0.35364 0.35430 0.35471 Eigenvalues --- 0.35500 0.35626 0.35637 0.35738 0.35876 Eigenvalues --- 0.36085 0.36244 0.36661 0.41413 0.41817 Eigenvalues --- 0.42731 0.43000 0.44513 0.46114 0.46761 Eigenvalues --- 0.46898 0.47983 0.48437 0.49099 0.49564 Eigenvalues --- 0.50072 0.51327 0.51847 0.53018 0.53664 Eigenvalues --- 0.54551 0.56302 0.57012 0.58840 0.60591 Eigenvalues --- 0.64944 0.67833 1.32805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.84471332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49295 0.50705 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 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0.00000 0.00000 -0.00000 D110 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 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 0.000016 0.000004 NO Predicted change in Energy=-5.079291D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681403 5.296126 7.291154 2 9 0 -1.137533 7.904989 3.756149 3 9 0 3.818351 9.714340 3.895158 4 8 0 3.133408 5.687220 4.876698 5 1 0 3.391153 5.429058 3.965716 6 7 0 5.358890 7.366271 0.981246 7 7 0 4.540793 5.973102 2.545037 8 7 0 5.011678 7.104869 3.122675 9 7 0 2.004551 7.550155 8.468185 10 7 0 -0.402254 9.353923 15.460029 11 6 0 4.769132 6.181552 1.262308 12 6 0 5.489059 7.920802 2.171430 13 6 0 4.924412 7.275542 4.563117 14 6 0 3.515680 7.001727 5.052189 15 6 0 2.372611 8.051829 4.905979 16 6 0 1.032755 7.532425 4.538647 17 6 0 0.076640 8.366337 4.096381 18 6 0 0.271821 9.798977 4.214813 19 6 0 1.548635 10.216399 4.189286 20 6 0 2.585975 9.405626 4.365749 21 6 0 3.013399 7.630611 6.283467 22 6 0 2.262705 6.939589 7.351499 23 6 0 1.047670 5.495994 8.873056 24 6 0 1.313258 6.747716 9.348480 25 6 0 0.937740 7.291095 10.666804 26 6 0 0.270419 6.511215 11.617354 27 6 0 -0.076445 7.036792 12.849082 28 6 0 0.242481 8.363441 13.153807 29 6 0 0.909793 9.151767 12.213015 30 6 0 1.251885 8.616322 10.983101 31 6 0 -0.114396 8.912080 14.430052 32 1 0 4.500561 5.453302 0.510664 33 1 0 5.907936 8.892248 2.387981 34 1 0 0.829468 6.475465 4.642613 35 1 0 -0.577671 10.416212 4.500408 36 1 0 3.614111 8.436808 6.691001 37 1 0 0.524818 4.685875 9.358437 38 1 0 0.017805 5.479881 11.399563 39 1 0 -0.593170 6.425031 13.579415 40 1 0 1.156719 10.180278 12.449821 41 1 0 1.768661 9.220196 10.248026 42 1 0 5.254250 8.281126 4.805011 43 1 0 5.585844 6.551683 5.046398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220041 0.000000 3 F 5.968245 5.277676 0.000000 4 O 2.844445 4.941161 4.201222 0.000000 5 H 3.741584 5.165574 4.307100 0.981309 0.000000 6 N 7.591070 7.084759 4.046921 4.790254 4.065937 7 N 5.582117 6.119017 4.042475 2.738450 1.906826 8 N 5.633693 6.233320 2.971547 2.935000 2.478943 9 N 2.563294 5.674671 5.374584 4.200432 5.166618 10 N 9.356167 11.816127 12.316235 11.745318 12.724532 11 C 6.831181 6.639140 4.507380 3.997972 3.126258 12 C 6.899183 6.813465 2.996544 4.225690 3.718798 13 C 4.677326 6.147730 2.759941 2.414290 2.473312 14 C 3.359555 4.914061 2.964557 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484159 2.966554 16 C 3.605284 2.336933 3.596439 2.816346 3.211611 17 C 4.712540 1.342690 3.982211 4.138889 4.430653 18 C 5.632625 2.404963 3.561912 5.053050 5.374800 19 C 5.817929 3.570116 2.343115 4.847423 5.134539 20 C 5.124864 4.060547 1.354810 3.793059 4.076939 21 C 2.870447 4.867532 3.270152 2.402118 3.218929 22 C 1.744284 5.041841 4.697400 2.907093 3.875387 23 C 1.715803 6.063094 7.088765 4.511956 5.438601 24 C 2.544649 6.214485 6.694406 4.943120 5.918670 25 C 3.990984 7.241601 7.747595 6.396773 7.375025 26 C 4.709917 8.107002 9.081858 7.369675 8.334123 27 C 6.083627 9.195711 10.124794 8.699621 9.670741 28 C 6.771235 9.509501 10.016704 9.166796 10.146219 29 C 6.299688 8.790028 8.829663 8.412437 9.382625 30 C 4.983840 7.644877 7.617830 7.029077 7.998675 31 C 8.201456 10.770017 11.273603 10.593136 11.572495 32 H 7.344889 6.952125 5.484218 4.581056 3.628878 33 H 7.405185 7.244667 2.704400 4.915681 4.562578 34 H 3.021821 2.588136 4.470170 2.446276 2.848752 35 H 6.253555 2.678359 4.492657 6.023045 6.396027 36 H 3.736231 5.610197 3.080673 3.329115 4.064904 37 H 2.446171 6.671712 8.122822 5.281421 6.152205 38 H 4.436254 8.101712 9.417584 7.231717 8.163586 39 H 6.781618 9.949029 11.138488 9.495738 10.454186 40 H 7.123348 9.274723 8.971268 9.024803 9.977316 41 H 4.914167 7.233271 6.693605 6.572338 7.514827 42 H 5.277913 6.488180 2.223452 3.351337 3.508538 43 H 4.675469 6.978537 3.801550 2.605866 2.691622 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206075 6.633499 6.149437 0.000000 10 N 15.709128 14.235894 13.659399 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838409 15.439639 12 C 1.319465 2.198255 1.341084 7.206129 14.606445 13 C 3.609266 2.432316 1.453140 4.883704 12.305922 14 C 4.483625 2.897368 2.443701 3.775356 11.366888 15 C 4.979094 3.820492 3.322887 3.616139 10.990146 16 C 5.603406 4.325772 4.244951 4.047959 11.164841 17 C 6.213403 5.297444 5.185943 4.847233 11.416529 18 C 6.500176 5.970728 5.560326 5.113778 11.274188 19 C 5.738710 5.446295 4.776185 5.062183 11.470809 20 C 4.827306 4.349543 3.566896 4.539913 11.489788 21 C 5.803857 4.365333 3.776259 2.407746 9.942121 22 C 7.095670 5.406094 5.046495 1.298624 8.870134 23 C 9.185054 7.243850 7.167198 2.301982 7.770078 24 C 9.314524 7.569930 7.250277 1.377212 6.861947 25 C 10.647171 8.982327 8.575869 2.457462 5.387564 26 C 11.821609 10.041543 9.746359 3.742175 4.826969 27 C 13.057448 11.341237 10.977095 4.877124 3.506036 28 C 13.241724 11.693383 11.178231 5.071625 2.591408 29 C 12.212088 10.805456 10.180841 4.217512 3.507910 30 C 10.884265 9.434217 8.843462 2.833376 4.829401 31 C 14.601944 13.098166 12.545892 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599361 16.209131 33 H 2.146849 3.227252 2.130206 7.348912 14.522743 34 H 5.891927 4.292566 4.494134 4.143764 11.261401 35 H 7.545158 7.054316 6.641081 5.534023 11.012380 36 H 6.065609 4.910968 4.057118 2.556408 9.688557 37 H 10.036438 8.012953 8.054077 3.344586 7.738189 38 H 11.858625 9.955065 9.802358 4.101971 5.627791 39 H 13.965200 12.178642 11.883598 5.842836 3.485909 40 H 12.534158 11.280826 10.550569 4.846627 3.489213 41 H 10.109402 8.807064 8.109402 2.452043 5.647630 42 H 3.933077 3.308093 2.067046 4.951132 12.111000 43 H 4.152171 2.771948 2.082400 5.052844 12.335054 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075173 3.610775 1.516144 0.000000 15 C 4.745270 4.148152 2.689212 1.559069 0.000000 16 C 5.149735 5.060948 3.900203 2.590422 1.483215 17 C 5.901250 5.761789 4.990849 3.821352 2.454760 18 C 6.482967 5.909528 5.304304 4.364450 2.818431 19 C 5.934543 4.986827 4.492689 3.866262 2.424448 20 C 4.979174 3.930347 3.169305 2.667261 1.473139 21 C 5.513113 4.808529 2.595698 1.470995 1.576550 22 C 6.628351 6.181039 3.869447 2.619280 2.688814 23 C 8.499575 8.397465 6.063951 4.791381 4.901578 24 C 8.811912 8.385910 6.018200 4.834594 4.749606 25 C 10.215439 9.658282 7.290322 6.184934 5.985372 26 C 11.294869 10.883318 8.485641 7.339871 7.199671 27 C 12.588264 12.073464 9.681053 8.584644 8.373832 28 C 12.909647 12.179290 9.843981 8.843320 8.524156 29 C 11.984768 11.104880 8.840720 7.917748 7.532761 30 C 10.620403 9.802190 7.516737 6.550373 6.205328 31 C 14.307135 13.514997 11.199297 10.235781 9.880952 32 H 1.080485 3.134299 4.463472 4.898272 5.531663 33 H 3.148315 1.079842 2.883101 4.049069 4.420988 34 H 5.199404 5.468777 4.173129 2.767750 2.221615 35 H 7.550228 6.961064 6.335666 5.358982 3.802494 36 H 5.990907 4.920184 2.755598 2.180561 2.208130 37 H 9.262751 9.314585 7.004134 5.731683 5.879487 38 H 11.217459 11.002324 8.604428 7.405423 7.370662 39 H 13.435948 13.014337 10.604750 9.483080 9.309717 40 H 12.417721 11.380673 9.210489 8.390044 7.932103 41 H 9.948835 8.986723 6.786651 5.913578 5.501574 42 H 4.146601 2.668467 1.085590 2.172690 2.892510 43 H 3.888876 3.185796 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343558 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061698 3.635578 2.647832 22 C 3.126718 4.172563 4.688125 4.609443 3.885941 23 C 4.788985 5.656712 6.388805 6.668650 6.161771 24 C 4.881490 5.633267 6.062122 6.221289 5.788946 25 C 6.133643 6.713277 6.954215 7.133641 6.847716 26 C 7.192504 7.748810 8.099814 8.398715 8.144028 27 C 8.398768 8.854428 9.072020 9.367115 9.201456 28 C 8.691151 9.058945 9.053576 9.246736 9.154675 29 C 7.844317 8.196998 8.049666 8.119223 8.028301 30 C 6.538642 6.990751 6.940383 6.986002 6.796480 31 C 10.052825 10.349835 10.260938 10.456587 10.431960 32 H 5.707283 6.396423 7.105480 6.703225 5.843645 33 H 5.499261 6.099117 5.993769 4.899141 3.900070 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387565 4.376975 3.700232 2.720748 37 H 5.620607 6.437072 7.257044 7.639045 7.172960 38 H 7.232926 7.853123 8.386879 8.761628 8.454674 39 H 9.252321 9.702847 9.991371 10.350668 10.192279 40 H 8.343451 8.616084 8.291188 8.269906 8.245913 41 H 5.998929 6.436983 6.243010 6.144035 5.941681 42 H 4.295640 5.226573 5.241832 4.225633 2.928675 43 H 4.685113 5.877655 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540080 1.474534 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280594 5.975324 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472914 5.509850 4.953687 3.761356 2.419432 30 C 5.114794 4.125739 3.772326 2.483433 1.398198 31 C 8.819983 7.723163 6.625726 5.704826 4.230440 32 H 6.346462 7.349426 9.047313 9.483744 10.918716 33 H 5.014467 6.460424 8.787089 8.611540 9.788026 34 H 2.965859 3.099620 4.347830 4.738498 6.080119 35 H 4.882075 5.318210 6.780142 6.366889 7.077235 36 H 1.084846 2.122314 4.471730 3.899891 4.927741 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306636 4.853571 2.728391 2.737251 2.159563 39 H 8.227492 6.870789 5.070038 4.651818 3.402507 40 H 6.926181 6.141512 5.894715 4.628747 3.402129 41 H 4.449032 3.719559 4.034856 2.670156 2.141784 42 H 2.762320 4.151344 6.480838 6.206921 7.346634 43 H 3.051540 4.062906 6.029330 6.066410 7.330795 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931967 13.254923 13.654641 12.787387 11.411859 33 H 11.073944 12.193857 12.177029 11.026335 9.779112 34 H 6.997201 8.275379 8.737817 8.029946 6.705482 35 H 8.162057 9.020646 8.931284 7.955858 6.972244 36 H 6.257566 7.314520 7.289797 6.190084 4.902495 37 H 2.915354 4.251227 5.292358 5.314228 4.314693 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624335 9.729940 9.737915 8.631966 7.368858 43 H 8.451795 9.652912 9.877453 8.943505 7.634813 31 32 33 34 35 31 C 0.000000 32 H 15.066862 0.000000 33 H 13.464039 4.163096 0.000000 34 H 10.130249 5.620920 6.059293 0.000000 35 H 10.053599 8.144751 6.989128 4.186854 0.000000 36 H 8.603520 6.919803 4.897452 3.974543 5.127161 37 H 6.632548 9.730290 9.760060 5.053161 7.592936 38 H 4.580538 11.775564 11.293648 6.877962 8.504133 39 H 2.671745 14.059965 13.175725 9.049469 9.917567 40 H 2.673083 13.269102 11.201505 8.647846 8.139837 41 H 4.596758 10.792080 8.889401 6.311600 6.322250 42 H 11.039106 5.196735 2.577365 4.781786 6.217932 43 H 11.230190 4.791364 3.556566 4.774093 7.295314 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621736 2.248045 0.000000 39 H 8.318576 4.700130 2.453234 0.000000 40 H 6.499421 6.335963 4.949131 4.294179 0.000000 41 H 4.083113 4.785247 4.287364 4.948671 2.478736 42 H 2.504246 7.485121 8.874426 10.706427 8.879170 43 H 3.185301 6.905715 8.515546 10.536064 9.359195 41 42 43 41 H 0.000000 42 H 6.531278 0.000000 43 H 6.982033 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185740 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3573155887 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000015 -0.000006 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1223 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2502 830. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000815 0.000000132 -0.000000266 2 9 0.000000390 0.000001420 -0.000000236 3 9 0.000001088 -0.000000237 0.000000295 4 8 -0.000000483 -0.000000129 -0.000000110 5 1 -0.000000491 -0.000000122 -0.000000098 6 7 0.000000380 -0.000000464 0.000000193 7 7 -0.000000101 -0.000000439 -0.000000025 8 7 0.000000172 -0.000000546 0.000000232 9 7 -0.000000103 -0.000000120 -0.000000065 10 7 -0.000000065 -0.000000010 -0.000000080 11 6 -0.000000039 -0.000000394 0.000000155 12 6 0.000000431 -0.000000595 0.000000291 13 6 0.000000026 -0.000000740 0.000000180 14 6 -0.000000045 -0.000000083 0.000000011 15 6 0.000000387 -0.000000155 0.000000046 16 6 0.000000095 0.000000647 -0.000000111 17 6 0.000000471 0.000000992 -0.000000111 18 6 0.000001025 0.000000965 0.000000091 19 6 0.000000910 0.000000466 0.000000212 20 6 0.000000769 0.000000150 0.000000266 21 6 0.000000072 -0.000000289 0.000000130 22 6 -0.000000260 -0.000000021 -0.000000054 23 6 -0.000000906 0.000000158 -0.000000367 24 6 -0.000000443 0.000000080 -0.000000116 25 6 -0.000000418 0.000000059 -0.000000132 26 6 -0.000000753 0.000000165 -0.000000242 27 6 -0.000000658 0.000000281 -0.000000175 28 6 -0.000000244 0.000000027 -0.000000066 29 6 0.000000054 -0.000000127 0.000000129 30 6 -0.000000007 -0.000000073 0.000000049 31 6 -0.000000164 0.000000015 -0.000000122 32 1 -0.000000163 -0.000000162 -0.000000013 33 1 0.000000797 -0.000000774 0.000000446 34 1 -0.000000169 0.000000656 -0.000000227 35 1 0.000001181 0.000001114 0.000000048 36 1 0.000000316 -0.000000455 0.000000194 37 1 -0.000001188 0.000000289 -0.000000394 38 1 -0.000001070 0.000000259 -0.000000384 39 1 -0.000000917 0.000000271 -0.000000355 40 1 0.000000429 -0.000000231 0.000000164 41 1 0.000000291 -0.000000192 0.000000115 42 1 0.000000393 -0.000000821 0.000000321 43 1 -0.000000178 -0.000000966 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001420 RMS 0.000000458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000047 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 60 DE= -3.64D-11 DEPred=-5.08D-12 R= 7.16D+00 Trust test= 7.16D+00 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00055 0.00276 0.00359 0.00800 0.01096 Eigenvalues --- 0.01286 0.01531 0.01601 0.01687 0.01813 Eigenvalues --- 0.01896 0.01938 0.01992 0.02087 0.02110 Eigenvalues --- 0.02121 0.02171 0.02198 0.02208 0.02213 Eigenvalues --- 0.02230 0.02234 0.02244 0.02392 0.02444 Eigenvalues --- 0.02489 0.02530 0.02542 0.02593 0.02623 Eigenvalues --- 0.02870 0.03754 0.04229 0.05159 0.05693 Eigenvalues --- 0.05810 0.05864 0.06561 0.06616 0.07478 Eigenvalues --- 0.08055 0.08474 0.09275 0.10456 0.12472 Eigenvalues --- 0.13121 0.14121 0.15775 0.15913 0.15986 Eigenvalues --- 0.15998 0.16001 0.16009 0.16024 0.16088 Eigenvalues --- 0.16694 0.17856 0.18572 0.19663 0.21023 Eigenvalues --- 0.22005 0.22513 0.22823 0.22933 0.23847 Eigenvalues --- 0.23930 0.24205 0.24330 0.24513 0.24999 Eigenvalues --- 0.25140 0.25683 0.25837 0.26893 0.28056 Eigenvalues --- 0.29143 0.29799 0.30869 0.31840 0.32705 Eigenvalues --- 0.33253 0.34201 0.34375 0.35008 0.35067 Eigenvalues --- 0.35157 0.35335 0.35366 0.35427 0.35469 Eigenvalues --- 0.35489 0.35624 0.35636 0.35753 0.35880 Eigenvalues --- 0.36083 0.36247 0.36698 0.41449 0.42719 Eigenvalues --- 0.42918 0.43645 0.43870 0.46114 0.46743 Eigenvalues --- 0.46903 0.48043 0.48441 0.48993 0.49652 Eigenvalues --- 0.50138 0.51367 0.51897 0.53051 0.53636 Eigenvalues --- 0.54573 0.56403 0.57095 0.58841 0.60567 Eigenvalues --- 0.64946 0.67754 1.33246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.77038001D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.96835 0.03165 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 -0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 -0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 -0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.200162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681371 5.296138 7.291141 2 9 0 -1.137535 7.904986 3.756124 3 9 0 3.818344 9.714346 3.895154 4 8 0 3.133406 5.687223 4.876698 5 1 0 3.391167 5.429056 3.965722 6 7 0 5.358895 7.366263 0.981255 7 7 0 4.540829 5.973086 2.545054 8 7 0 5.011687 7.104868 3.122685 9 7 0 2.004541 7.550158 8.468182 10 7 0 -0.402211 9.353909 15.460047 11 6 0 4.769165 6.181532 1.262324 12 6 0 5.489048 7.920807 2.171435 13 6 0 4.924409 7.275550 4.563125 14 6 0 3.515675 7.001733 5.052189 15 6 0 2.372605 8.051830 4.905970 16 6 0 1.032751 7.532425 4.538631 17 6 0 0.076636 8.366336 4.096364 18 6 0 0.271813 9.798976 4.214801 19 6 0 1.548627 10.216400 4.189280 20 6 0 2.585968 9.405629 4.365743 21 6 0 3.013386 7.630617 6.283463 22 6 0 2.262688 6.939596 7.351492 23 6 0 1.047641 5.496004 8.873045 24 6 0 1.313243 6.747722 9.348475 25 6 0 0.937735 7.291097 10.666803 26 6 0 0.270415 6.511216 11.617353 27 6 0 -0.076437 7.036790 12.849086 28 6 0 0.242499 8.363435 13.153816 29 6 0 0.909810 9.151761 12.213023 30 6 0 1.251890 8.616320 10.983104 31 6 0 -0.114365 8.912069 14.430066 32 1 0 4.500614 5.453270 0.510685 33 1 0 5.907902 8.892264 2.387980 34 1 0 0.829467 6.475464 4.642592 35 1 0 -0.577681 10.416208 4.500396 36 1 0 3.614094 8.436815 6.690999 37 1 0 0.524784 4.685887 9.358423 38 1 0 0.017794 5.479885 11.399559 39 1 0 -0.593161 6.425028 13.579420 40 1 0 1.156744 10.180269 12.449834 41 1 0 1.768666 9.220195 10.248030 42 1 0 5.254241 8.281137 4.805016 43 1 0 5.585841 6.551697 5.046415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220025 0.000000 3 F 5.968244 5.277675 0.000000 4 O 2.844448 4.941163 4.201224 0.000000 5 H 3.741587 5.165588 4.307107 0.981310 0.000000 6 N 7.591065 7.084752 4.046924 4.790246 4.065928 7 N 5.582123 6.119048 4.042497 2.738452 1.906827 8 N 5.633696 6.233326 2.971557 2.934998 2.478940 9 N 2.563294 5.674683 5.374586 4.200431 5.166619 10 N 9.356167 11.816171 12.316240 11.745316 12.724532 11 C 6.831181 6.639160 4.507397 3.997969 3.126254 12 C 6.899179 6.813449 2.996538 4.225682 3.718789 13 C 4.677332 6.147732 2.759944 2.414291 2.473310 14 C 3.359558 4.914062 2.964559 1.380167 1.915522 15 C 3.709540 3.696591 2.424019 2.484158 2.966561 16 C 3.605274 2.336933 3.596439 2.816347 3.211622 17 C 4.712525 1.342690 3.982211 4.138890 4.430666 18 C 5.632608 2.404962 3.561912 5.053052 5.374813 19 C 5.817916 3.570115 2.343115 4.847423 5.134550 20 C 5.124858 4.060546 1.354810 3.793060 4.076947 21 C 2.870447 4.867531 3.270154 2.402118 3.218930 22 C 1.744284 5.041841 4.697401 2.907093 3.875388 23 C 1.715803 6.063091 7.088766 4.511958 5.438604 24 C 2.544649 6.214496 6.694408 4.943120 5.918671 25 C 3.990984 7.241622 7.747598 6.396772 7.375026 26 C 4.709918 8.107024 9.081861 7.369675 8.334124 27 C 6.083627 9.195741 10.124798 8.699620 9.670741 28 C 6.771235 9.509536 10.016709 9.166795 10.146219 29 C 6.299688 8.790063 8.829667 8.412435 9.382625 30 C 4.983840 7.644906 7.617834 7.029076 7.998676 31 C 8.201456 10.770057 11.273608 10.593134 11.572495 32 H 7.344889 6.952158 5.484240 4.581055 3.628876 33 H 7.405178 7.244633 2.704375 4.915672 4.562569 34 H 3.021815 2.588137 4.470169 2.446276 2.848760 35 H 6.253534 2.678360 4.492657 6.023045 6.396040 36 H 3.736233 5.610197 3.080674 3.329114 4.064904 37 H 2.446171 6.671705 8.122822 5.281424 6.152208 38 H 4.436254 8.101728 9.417587 7.231718 8.163587 39 H 6.781618 9.949058 11.138492 9.495737 10.454187 40 H 7.123348 9.274762 8.971273 9.024801 9.977315 41 H 4.914167 7.233299 6.693609 6.572336 7.514828 42 H 5.277919 6.488178 2.223451 3.351338 3.508536 43 H 4.675479 6.978540 3.801552 2.605869 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206071 6.633503 6.149435 0.000000 10 N 15.709122 14.235894 13.659392 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439640 12 C 1.319465 2.198256 1.341084 7.206122 14.606435 13 C 3.609266 2.432315 1.453140 4.883699 12.305908 14 C 4.483620 2.897375 2.443701 3.775355 11.366885 15 C 4.979088 3.820511 3.322890 3.616145 10.990158 16 C 5.603397 4.325795 4.244954 4.047971 11.164867 17 C 6.213398 5.297475 5.185950 4.847242 11.416562 18 C 6.500178 5.970761 5.560336 5.113783 11.274216 19 C 5.738715 5.446327 4.776195 5.062184 11.470826 20 C 4.827307 4.349569 3.566904 4.539916 11.489799 21 C 5.803853 4.365340 3.776260 2.407746 9.942119 22 C 7.095665 5.406100 5.046495 1.298624 8.870133 23 C 9.185049 7.243855 7.167198 2.301982 7.770078 24 C 9.314519 7.569934 7.250275 1.377212 6.861947 25 C 10.647166 8.982330 8.575866 2.457462 5.387564 26 C 11.821604 10.041545 9.746356 3.742174 4.826969 27 C 13.057443 11.341239 10.977090 4.877124 3.506036 28 C 13.241719 11.693385 11.178226 5.071624 2.591408 29 C 12.212084 10.805457 10.180836 4.217511 3.507909 30 C 10.884261 9.434220 8.843458 2.833375 4.829400 31 C 14.601939 13.098167 12.545886 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599365 16.209137 33 H 2.146849 3.227253 2.130206 7.348900 14.522727 34 H 5.891912 4.292582 4.494132 4.143780 11.261431 35 H 7.545161 7.054350 6.641091 5.534026 11.012413 36 H 6.065608 4.910974 4.057119 2.556404 9.688549 37 H 10.036433 8.012958 8.054079 3.344586 7.738189 38 H 11.858619 9.955067 9.802356 4.101971 5.627792 39 H 13.965195 12.178643 11.883594 5.842835 3.485910 40 H 12.534153 11.280828 10.550563 4.846627 3.489212 41 H 10.109398 8.807068 8.109397 2.452043 5.647629 42 H 3.933077 3.308094 2.067046 4.951128 12.110986 43 H 4.152175 2.771939 2.082400 5.052834 12.335027 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610768 1.516144 0.000000 15 C 4.745279 4.148140 2.689212 1.559068 0.000000 16 C 5.149747 5.060933 3.900204 2.590422 1.483216 17 C 5.901270 5.761776 4.990851 3.821352 2.454761 18 C 6.482993 5.909518 5.304306 4.364450 2.818432 19 C 5.934568 4.986820 4.492691 3.866262 2.424448 20 C 4.979193 3.930338 3.169307 2.667261 1.473140 21 C 5.513116 4.808523 2.595698 1.470995 1.576550 22 C 6.628353 6.181033 3.869446 2.619281 2.688815 23 C 8.499574 8.397460 6.063953 4.791383 4.901577 24 C 8.811913 8.385903 6.018197 4.834594 4.749610 25 C 10.215440 9.658274 7.290315 6.184933 5.985379 26 C 11.294870 10.883310 8.485635 7.339870 7.199678 27 C 12.588264 12.073456 9.681045 8.584643 8.373841 28 C 12.909648 12.179281 9.843970 8.843318 8.524167 29 C 11.984770 11.104871 8.840708 7.917746 7.532771 30 C 10.620405 9.802181 7.516728 6.550372 6.205337 31 C 14.307136 13.514987 11.199284 10.235778 9.880964 32 H 1.080485 3.134299 4.463471 4.898275 5.531679 33 H 3.148315 1.079842 2.883102 4.049058 4.420965 34 H 5.199407 5.468759 4.173129 2.767750 2.221615 35 H 7.550255 6.961055 6.335666 5.358981 3.802494 36 H 5.990910 4.920181 2.755596 2.180561 2.208130 37 H 9.262750 9.314581 7.004137 5.731685 5.879485 38 H 11.217459 11.002318 8.604424 7.405424 7.370667 39 H 13.435948 13.014328 10.604742 9.483079 9.309726 40 H 12.417724 11.380663 9.210476 8.390041 7.932115 41 H 9.948838 8.986714 6.786641 5.913576 5.501583 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888872 3.185803 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366036 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734861 4.061695 3.635574 2.647830 22 C 3.126721 4.172562 4.688120 4.609438 3.885940 23 C 4.788985 5.656708 6.388796 6.668642 6.161768 24 C 4.881499 5.633274 6.062123 6.221288 5.788948 25 C 6.133658 6.713293 6.954224 7.133645 6.847721 26 C 7.192519 7.748826 8.099824 8.398719 8.144032 27 C 8.398787 8.854449 9.072036 9.367123 9.201463 28 C 8.691174 9.058971 9.053598 9.246749 9.154684 29 C 7.844340 8.197026 8.049688 8.119237 8.028310 30 C 6.538661 6.990773 6.940400 6.986012 6.796488 31 C 10.052850 10.349865 10.260964 10.456602 10.431970 32 H 5.707303 6.396454 7.105518 6.703260 5.843670 33 H 5.499232 6.099085 5.993738 4.899112 3.900043 34 H 1.081341 2.107253 3.397015 3.836311 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376972 3.700227 2.720746 37 H 5.620605 6.437065 7.257032 7.639035 7.172956 38 H 7.232938 7.853134 8.386884 8.761629 8.454676 39 H 9.252340 9.702869 9.991386 10.350676 10.192286 40 H 8.343476 8.616115 8.291215 8.269923 8.245924 41 H 5.998948 6.437005 6.243029 6.144045 5.941689 42 H 4.295638 5.226571 5.241829 4.225631 2.928673 43 H 4.685115 5.877657 6.282937 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474535 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280593 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214923 4.270556 2.796158 29 C 6.472912 5.509849 4.953687 3.761356 2.419432 30 C 5.114793 4.125739 3.772326 2.483433 1.398198 31 C 8.819982 7.723163 6.625726 5.704826 4.230439 32 H 6.346468 7.349430 9.047315 9.483747 10.918720 33 H 5.014456 6.460414 8.787080 8.611529 9.788014 34 H 2.965862 3.099626 4.347836 4.738512 6.080140 35 H 4.882070 5.318203 6.780129 6.366887 7.077244 36 H 1.084846 2.122313 4.471730 3.899888 4.927736 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306636 4.853571 2.728391 2.737252 2.159563 39 H 8.227491 6.870789 5.070038 4.651818 3.402507 40 H 6.926180 6.141511 5.894715 4.628747 3.402129 41 H 4.449031 3.719559 4.034856 2.670156 2.141784 42 H 2.762321 4.151345 6.480841 6.206919 7.346629 43 H 3.051538 4.062904 6.029332 6.066402 7.330782 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931970 13.254926 13.654646 12.787393 11.411865 33 H 11.073932 12.193845 12.177014 11.026321 9.779098 34 H 6.997222 8.275403 8.737844 8.029972 6.705506 35 H 8.162066 9.020662 8.931308 7.955883 6.972262 36 H 6.257562 7.314515 7.289790 6.190077 4.902489 37 H 2.915355 4.251228 5.292358 5.314228 4.314693 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624331 9.729933 9.737905 8.631955 7.368849 43 H 8.451782 9.652895 9.877431 8.943482 7.634794 31 32 33 34 35 31 C 0.000000 32 H 15.066867 0.000000 33 H 13.464024 4.163096 0.000000 34 H 10.130278 5.620930 6.059265 0.000000 35 H 10.053629 8.144791 6.989098 4.186854 0.000000 36 H 8.603513 6.919808 4.897445 3.974546 5.127155 37 H 6.632548 9.730291 9.760053 5.053165 7.592920 38 H 4.580538 11.775566 11.293638 6.877979 8.504136 39 H 2.671745 14.059968 13.175713 9.049493 9.917582 40 H 2.673083 13.269109 11.201489 8.647874 8.139869 41 H 4.596757 10.792087 8.889387 6.311623 6.322270 42 H 11.039094 5.196736 2.577365 4.781784 6.217929 43 H 11.230165 4.791358 3.556579 4.774095 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621733 2.248045 0.000000 39 H 8.318571 4.700131 2.453234 0.000000 40 H 6.499413 6.335963 4.949131 4.294179 0.000000 41 H 4.083106 4.785247 4.287364 4.948671 2.478736 42 H 2.504247 7.485125 8.874423 10.706420 8.879156 43 H 3.185296 6.905719 8.515537 10.536047 9.359169 41 42 43 41 H 0.000000 42 H 6.531268 0.000000 43 H 6.982013 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185730 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3567926477 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000027 0.000015 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3067. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3324 1223. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000780 0.000000030 -0.000000207 2 9 0.000000356 0.000001398 -0.000000222 3 9 0.000000852 -0.000000307 0.000000374 4 8 -0.000000403 -0.000000272 -0.000000334 5 1 -0.000000566 -0.000000027 0.000000104 6 7 0.000000538 -0.000000457 0.000000201 7 7 -0.000000372 -0.000000196 0.000000019 8 7 0.000000172 -0.000000545 0.000000146 9 7 -0.000000191 -0.000000056 0.000000044 10 7 -0.000000194 0.000000059 0.000000072 11 6 -0.000000105 -0.000000393 0.000000074 12 6 0.000000577 -0.000000782 0.000000409 13 6 0.000000169 -0.000000650 0.000000163 14 6 -0.000000112 -0.000000328 0.000000102 15 6 0.000000409 0.000000359 -0.000000075 16 6 0.000000224 0.000000627 -0.000000070 17 6 0.000000360 0.000000863 -0.000000079 18 6 0.000001039 0.000000903 0.000000057 19 6 0.000001424 0.000000470 0.000000166 20 6 0.000000631 0.000000103 0.000000177 21 6 0.000000073 -0.000000195 0.000000113 22 6 -0.000000219 -0.000000096 -0.000000058 23 6 -0.000000770 0.000000249 -0.000000286 24 6 -0.000000527 -0.000000025 -0.000000178 25 6 -0.000000365 0.000000051 -0.000000120 26 6 -0.000000695 0.000000162 -0.000000301 27 6 -0.000000659 0.000000323 -0.000000126 28 6 -0.000000329 0.000000017 0.000000067 29 6 0.000000020 -0.000000077 0.000000190 30 6 -0.000000002 -0.000000168 -0.000000000 31 6 -0.000000013 -0.000000076 -0.000000434 32 1 -0.000000267 -0.000000145 -0.000000061 33 1 0.000000830 -0.000000859 0.000000454 34 1 -0.000000205 0.000000627 -0.000000218 35 1 0.000001071 0.000001185 0.000000075 36 1 0.000000281 -0.000000447 0.000000210 37 1 -0.000001154 0.000000331 -0.000000435 38 1 -0.000001051 0.000000279 -0.000000381 39 1 -0.000000916 0.000000282 -0.000000375 40 1 0.000000389 -0.000000231 0.000000137 41 1 0.000000277 -0.000000191 0.000000109 42 1 0.000000395 -0.000000819 0.000000335 43 1 -0.000000192 -0.000000975 0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001424 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000096 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 61 DE= 8.19D-12 DEPred=-1.20D-11 R=-6.82D-01 Trust test=-6.82D-01 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00073 0.00187 0.00266 0.00767 0.01130 Eigenvalues --- 0.01332 0.01537 0.01562 0.01656 0.01819 Eigenvalues --- 0.01902 0.01942 0.01990 0.02101 0.02109 Eigenvalues --- 0.02123 0.02170 0.02195 0.02203 0.02223 Eigenvalues --- 0.02233 0.02242 0.02298 0.02391 0.02445 Eigenvalues --- 0.02465 0.02539 0.02566 0.02611 0.02684 Eigenvalues --- 0.02862 0.03722 0.04277 0.05229 0.05692 Eigenvalues --- 0.05801 0.05881 0.06557 0.06621 0.07479 Eigenvalues --- 0.08154 0.08682 0.09293 0.10567 0.12224 Eigenvalues --- 0.13064 0.14469 0.15807 0.15930 0.15986 Eigenvalues --- 0.15998 0.16001 0.16008 0.16028 0.16092 Eigenvalues --- 0.16926 0.17847 0.18641 0.19705 0.20965 Eigenvalues --- 0.21992 0.22450 0.22778 0.22938 0.23821 Eigenvalues --- 0.23908 0.24219 0.24376 0.24535 0.24998 Eigenvalues --- 0.25175 0.25767 0.25925 0.26746 0.28080 Eigenvalues --- 0.29133 0.29875 0.30715 0.31877 0.32688 Eigenvalues --- 0.33315 0.34260 0.34375 0.35007 0.35103 Eigenvalues --- 0.35273 0.35341 0.35366 0.35434 0.35470 Eigenvalues --- 0.35505 0.35628 0.35640 0.35735 0.35886 Eigenvalues --- 0.36089 0.36247 0.36742 0.41526 0.42694 Eigenvalues --- 0.42874 0.43583 0.44614 0.46119 0.46637 Eigenvalues --- 0.46938 0.47990 0.48402 0.49117 0.49631 Eigenvalues --- 0.50192 0.51318 0.51878 0.53054 0.53966 Eigenvalues --- 0.54532 0.56400 0.57623 0.58936 0.60817 Eigenvalues --- 0.64930 0.67646 1.33831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.97360240D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31127 0.68873 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 -0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 0.00000 2.74604 R13 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0.00000 0.00000 0.00000 -0.00000 D110 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14109 D111 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.430615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681383 5.296131 7.291146 2 9 0 -1.137533 7.905001 3.756142 3 9 0 3.818355 9.714340 3.895158 4 8 0 3.133404 5.687220 4.876696 5 1 0 3.391154 5.429056 3.965717 6 7 0 5.358893 7.366265 0.981249 7 7 0 4.540805 5.973093 2.545042 8 7 0 5.011681 7.104865 3.122679 9 7 0 2.004548 7.550154 8.468184 10 7 0 -0.402241 9.353918 15.460033 11 6 0 4.769144 6.181543 1.262313 12 6 0 5.489056 7.920800 2.171433 13 6 0 4.924411 7.275540 4.563120 14 6 0 3.515678 7.001727 5.052189 15 6 0 2.372611 8.051830 4.905975 16 6 0 1.032754 7.532430 4.538640 17 6 0 0.076641 8.366346 4.096378 18 6 0 0.271825 9.798985 4.214815 19 6 0 1.548640 10.216404 4.189290 20 6 0 2.585978 9.405628 4.365749 21 6 0 3.013395 7.630611 6.283466 22 6 0 2.262698 6.939590 7.351495 23 6 0 1.047652 5.495999 8.873049 24 6 0 1.313251 6.747718 9.348477 25 6 0 0.937737 7.291095 10.666803 26 6 0 0.270439 6.511207 11.617362 27 6 0 -0.076422 7.036784 12.849092 28 6 0 0.242486 8.363439 13.153809 29 6 0 0.909777 9.151772 12.213008 30 6 0 1.251865 8.616327 10.983093 31 6 0 -0.114387 8.912076 14.430055 32 1 0 4.500579 5.453289 0.510670 33 1 0 5.907926 8.892249 2.387982 34 1 0 0.829466 6.475470 4.642601 35 1 0 -0.577666 10.416220 4.500413 36 1 0 3.614107 8.436806 6.691001 37 1 0 0.524793 4.685883 9.358426 38 1 0 0.017841 5.479868 11.399578 39 1 0 -0.593130 6.425017 13.579433 40 1 0 1.156690 10.180287 12.449809 41 1 0 1.768626 9.220207 10.248011 42 1 0 5.254249 8.281124 4.805014 43 1 0 5.585842 6.551682 5.046404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220032 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844447 4.941163 4.201223 0.000000 5 H 3.741586 5.165581 4.307103 0.981309 0.000000 6 N 7.591069 7.084759 4.046922 4.790251 4.065934 7 N 5.582120 6.119032 4.042484 2.738451 1.906827 8 N 5.633695 6.233324 2.971551 2.935000 2.478942 9 N 2.563294 5.674674 5.374585 4.200431 5.166619 10 N 9.356167 11.816137 12.316236 11.745318 12.724532 11 C 6.831182 6.639150 4.507386 3.997971 3.126257 12 C 6.899182 6.813460 2.996541 4.225687 3.718795 13 C 4.677330 6.147731 2.759942 2.414291 2.473311 14 C 3.359557 4.914062 2.964558 1.380167 1.915521 15 C 3.709543 3.696591 2.424019 2.484158 2.966556 16 C 3.605279 2.336933 3.596439 2.816347 3.211615 17 C 4.712532 1.342690 3.982211 4.138890 4.430659 18 C 5.632615 2.404963 3.561912 5.053051 5.374806 19 C 5.817922 3.570116 2.343115 4.847423 5.134544 20 C 5.124861 4.060547 1.354810 3.793060 4.076942 21 C 2.870447 4.867531 3.270154 2.402118 3.218929 22 C 1.744284 5.041840 4.697401 2.907093 3.875387 23 C 1.715803 6.063090 7.088766 4.511957 5.438602 24 C 2.544649 6.214488 6.694407 4.943120 5.918670 25 C 3.990984 7.241606 7.747597 6.396772 7.375025 26 C 4.709918 8.107023 9.081862 7.369674 8.334122 27 C 6.083627 9.195732 10.124797 8.699620 9.670741 28 C 6.771235 9.509509 10.016706 9.166796 10.146219 29 C 6.299688 8.790023 8.829662 8.412437 9.382625 30 C 4.983840 7.644869 7.617829 7.029077 7.998676 31 C 8.201456 10.770026 11.273604 10.593135 11.572495 32 H 7.344890 6.952142 5.484227 4.581056 3.628878 33 H 7.405183 7.244654 2.704389 4.915677 4.562575 34 H 3.021819 2.588137 4.470169 2.446276 2.848754 35 H 6.253543 2.678360 4.492657 6.023045 6.396032 36 H 3.736233 5.610196 3.080674 3.329115 4.064904 37 H 2.446171 6.671704 8.122822 5.281423 6.152207 38 H 4.436254 8.101745 9.417589 7.231716 8.163585 39 H 6.781618 9.949059 11.138493 9.495736 10.454185 40 H 7.123348 9.274709 8.971266 9.024804 9.977316 41 H 4.914167 7.233249 6.693601 6.572339 7.514828 42 H 5.277916 6.488179 2.223452 3.351337 3.508537 43 H 4.675475 6.978539 3.801551 2.605868 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633501 6.149436 0.000000 10 N 15.709125 14.235894 13.659397 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439639 12 C 1.319465 2.198255 1.341084 7.206126 14.606441 13 C 3.609266 2.432315 1.453140 4.883702 12.305918 14 C 4.483623 2.897371 2.443701 3.775356 11.366887 15 C 4.979091 3.820499 3.322887 3.616142 10.990150 16 C 5.603402 4.325781 4.244952 4.047964 11.164849 17 C 6.213403 5.297458 5.185947 4.847235 11.416536 18 C 6.500179 5.970743 5.560331 5.113777 11.274191 19 C 5.738714 5.446310 4.776190 5.062181 11.470810 20 C 4.827307 4.349554 3.566899 4.539914 11.489790 21 C 5.803856 4.365336 3.776259 2.407746 9.942120 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185053 7.243853 7.167198 2.301982 7.770077 24 C 9.314522 7.569932 7.250276 1.377212 6.861947 25 C 10.647169 8.982328 8.575868 2.457462 5.387564 26 C 11.821607 10.041543 9.746356 3.742174 4.826969 27 C 13.057446 11.341237 10.977091 4.877124 3.506036 28 C 13.241722 11.693384 11.178229 5.071625 2.591407 29 C 12.212087 10.805458 10.180841 4.217512 3.507910 30 C 10.884264 9.434220 8.843463 2.833376 4.829400 31 C 14.601942 13.098167 12.545890 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348907 14.522736 34 H 5.891920 4.292572 4.494132 4.143773 11.261413 35 H 7.545162 7.054332 6.641086 5.534019 11.012381 36 H 6.065608 4.910970 4.057118 2.556406 9.688554 37 H 10.036437 8.012956 8.054079 3.344586 7.738188 38 H 11.858622 9.955063 9.802353 4.101970 5.627791 39 H 13.965198 12.178641 11.883594 5.842835 3.485909 40 H 12.534157 11.280829 10.550570 4.846627 3.489213 41 H 10.109401 8.807069 8.109404 2.452044 5.647630 42 H 3.933077 3.308093 2.067046 4.951130 12.110995 43 H 4.152172 2.771944 2.082400 5.052840 12.335046 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610772 1.516144 0.000000 15 C 4.745273 4.148146 2.689211 1.559068 0.000000 16 C 5.149740 5.060942 3.900204 2.590422 1.483216 17 C 5.901260 5.761785 4.990850 3.821352 2.454761 18 C 6.482980 5.909525 5.304304 4.364450 2.818431 19 C 5.934555 4.986825 4.492690 3.866262 2.424448 20 C 4.979182 3.930343 3.169306 2.667261 1.473139 21 C 5.513114 4.808526 2.595698 1.470995 1.576550 22 C 6.628352 6.181036 3.869447 2.619281 2.688815 23 C 8.499575 8.397463 6.063952 4.791382 4.901578 24 C 8.811913 8.385907 6.018199 4.834594 4.749608 25 C 10.215440 9.658279 7.290319 6.184933 5.985375 26 C 11.294869 10.883313 8.485635 7.339870 7.199678 27 C 12.588264 12.073460 9.681047 8.584643 8.373839 28 C 12.909647 12.179286 9.843977 8.843319 8.524160 29 C 11.984769 11.104878 8.840720 7.917749 7.532761 30 C 10.620404 9.802188 7.516738 6.550374 6.205327 31 C 14.307136 13.514993 11.199293 10.235780 9.880956 32 H 1.080485 3.134299 4.463472 4.898273 5.531669 33 H 3.148315 1.079842 2.883101 4.049064 4.420978 34 H 5.199404 5.468769 4.173129 2.767750 2.221615 35 H 7.550242 6.961062 6.335665 5.358981 3.802494 36 H 5.990908 4.920183 2.755597 2.180561 2.208130 37 H 9.262751 9.314584 7.004136 5.731684 5.879486 38 H 11.217458 11.002318 8.604419 7.405422 7.370672 39 H 13.435948 13.014331 10.604742 9.483079 9.309726 40 H 12.417723 11.380672 9.210491 8.390045 7.932101 41 H 9.948837 8.986722 6.786656 5.913579 5.501568 42 H 4.146601 2.668467 1.085590 2.172690 2.892508 43 H 3.888874 3.185798 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635575 2.647831 22 C 3.126719 4.172561 4.688120 4.609439 3.885940 23 C 4.788985 5.656708 6.388798 6.668644 6.161769 24 C 4.881494 5.633268 6.062118 6.221286 5.788946 25 C 6.133649 6.713281 6.954214 7.133639 6.847717 26 C 7.192519 7.748826 8.099826 8.398722 8.144034 27 C 8.398782 8.854443 9.072032 9.367122 9.201462 28 C 8.691159 9.058950 9.053578 9.246736 9.154677 29 C 7.844317 8.196993 8.049655 8.119214 8.028298 30 C 6.538640 6.990743 6.940370 6.985991 6.796476 31 C 10.052833 10.349841 10.260940 10.456587 10.431962 32 H 5.707291 6.396438 7.105499 6.703242 5.843656 33 H 5.499249 6.099105 5.993757 4.899130 3.900059 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376971 3.700227 2.720747 37 H 5.620605 6.437065 7.257034 7.639038 7.172956 38 H 7.232947 7.853149 8.386900 8.761642 8.454683 39 H 9.252340 9.702870 9.991389 10.350680 10.192288 40 H 8.343446 8.616072 8.291170 8.269891 8.245907 41 H 5.998918 6.436963 6.242984 6.144014 5.941671 42 H 4.295639 5.226572 5.241830 4.225632 2.928674 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280593 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472913 5.509850 4.953687 3.761356 2.419432 30 C 5.114794 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625726 5.704826 4.230439 32 H 6.346465 7.349428 9.047315 9.483746 10.918718 33 H 5.014462 6.460420 8.787085 8.611535 9.788020 34 H 2.965861 3.099624 4.347834 4.738506 6.080130 35 H 4.882071 5.318203 6.780131 6.366883 7.077232 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306635 4.853570 2.728392 2.737251 2.159563 39 H 8.227491 6.870789 5.070038 4.651818 3.402507 40 H 6.926181 6.141512 5.894714 4.628747 3.402129 41 H 4.449032 3.719560 4.034855 2.670156 2.141784 42 H 2.762320 4.151344 6.480840 6.206920 7.346632 43 H 3.051539 4.062906 6.029332 6.066407 7.330791 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254925 13.654643 12.787390 11.411861 33 H 11.073937 12.193850 12.177023 11.026331 9.779108 34 H 6.997220 8.275397 8.737828 8.029950 6.705485 35 H 8.162069 9.020658 8.931283 7.955843 6.972226 36 H 6.257562 7.314516 7.289794 6.190083 4.902495 37 H 2.915355 4.251228 5.292357 5.314227 4.314692 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624329 9.729934 9.737911 8.631966 7.368859 43 H 8.451783 9.652901 9.877446 8.943504 7.634814 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464032 4.163097 0.000000 34 H 10.130260 5.620923 6.059281 0.000000 35 H 10.053600 8.144771 6.989117 4.186854 0.000000 36 H 8.603517 6.919805 4.897449 3.974545 5.127155 37 H 6.632547 9.730291 9.760058 5.053163 7.592922 38 H 4.580538 11.775566 11.293640 6.877986 8.504156 39 H 2.671744 14.059967 13.175717 9.049491 9.917587 40 H 2.673083 13.269104 11.201502 8.647846 8.139812 41 H 4.596757 10.792083 8.889399 6.311595 6.322216 42 H 11.039102 5.196735 2.577365 4.781785 6.217929 43 H 11.230182 4.791361 3.556571 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621730 2.248047 0.000000 39 H 8.318571 4.700131 2.453234 0.000000 40 H 6.499422 6.335962 4.949131 4.294179 0.000000 41 H 4.083116 4.785246 4.287364 4.948671 2.478736 42 H 2.504246 7.485123 8.874417 10.706418 8.879172 43 H 3.185300 6.905719 8.515529 10.536048 9.359197 41 42 43 41 H 0.000000 42 H 6.531283 0.000000 43 H 6.982040 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185737 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572056817 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000000 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2369 1520. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3415 2669. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000778 0.000000152 -0.000000272 2 9 0.000000374 0.000001420 -0.000000236 3 9 0.000000978 -0.000000249 0.000000331 4 8 -0.000000492 -0.000000107 -0.000000077 5 1 -0.000000463 -0.000000149 -0.000000158 6 7 0.000000378 -0.000000512 0.000000264 7 7 -0.000000167 -0.000000385 0.000000027 8 7 0.000000150 -0.000000602 0.000000228 9 7 -0.000000120 -0.000000104 -0.000000048 10 7 -0.000000110 0.000000052 0.000000022 11 6 0.000000011 -0.000000291 0.000000053 12 6 0.000000482 -0.000000633 0.000000248 13 6 0.000000076 -0.000000687 0.000000195 14 6 -0.000000050 -0.000000272 0.000000094 15 6 0.000000298 0.000000109 0.000000091 16 6 0.000000162 0.000000609 -0.000000115 17 6 0.000000505 0.000000983 -0.000000088 18 6 0.000000919 0.000000869 0.000000056 19 6 0.000001081 0.000000490 0.000000212 20 6 0.000000832 0.000000098 0.000000216 21 6 0.000000078 -0.000000223 0.000000075 22 6 -0.000000274 -0.000000070 -0.000000057 23 6 -0.000000869 0.000000157 -0.000000285 24 6 -0.000000488 0.000000052 -0.000000158 25 6 -0.000000407 0.000000037 -0.000000132 26 6 -0.000000770 0.000000164 -0.000000220 27 6 -0.000000650 0.000000201 -0.000000244 28 6 -0.000000247 0.000000063 -0.000000047 29 6 0.000000076 -0.000000144 0.000000070 30 6 0.000000028 -0.000000042 0.000000048 31 6 -0.000000140 -0.000000033 -0.000000172 32 1 -0.000000194 -0.000000159 -0.000000016 33 1 0.000000799 -0.000000810 0.000000428 34 1 -0.000000187 0.000000679 -0.000000214 35 1 0.000001148 0.000001149 0.000000050 36 1 0.000000300 -0.000000475 0.000000195 37 1 -0.000001168 0.000000308 -0.000000410 38 1 -0.000001074 0.000000282 -0.000000389 39 1 -0.000000929 0.000000269 -0.000000349 40 1 0.000000427 -0.000000211 0.000000164 41 1 0.000000275 -0.000000201 0.000000127 42 1 0.000000408 -0.000000827 0.000000318 43 1 -0.000000208 -0.000000959 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001420 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000015 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 62 DE= -2.46D-11 DEPred=-3.43D-11 R= 7.16D-01 Trust test= 7.16D-01 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00052 0.00278 0.00337 0.00787 0.01099 Eigenvalues --- 0.01311 0.01541 0.01608 0.01686 0.01819 Eigenvalues --- 0.01908 0.01936 0.01989 0.02097 0.02111 Eigenvalues --- 0.02123 0.02171 0.02198 0.02206 0.02223 Eigenvalues --- 0.02233 0.02242 0.02262 0.02382 0.02449 Eigenvalues --- 0.02505 0.02539 0.02574 0.02616 0.02640 Eigenvalues --- 0.02838 0.03757 0.04323 0.05116 0.05695 Eigenvalues --- 0.05807 0.05889 0.06573 0.06620 0.07471 Eigenvalues --- 0.08245 0.08502 0.09274 0.10474 0.12296 Eigenvalues --- 0.13137 0.13827 0.15793 0.15936 0.15987 Eigenvalues --- 0.16000 0.16002 0.16008 0.16024 0.16084 Eigenvalues --- 0.16722 0.17860 0.18654 0.19675 0.21031 Eigenvalues --- 0.22014 0.22429 0.22792 0.22925 0.23840 Eigenvalues --- 0.23884 0.24207 0.24365 0.24527 0.24997 Eigenvalues --- 0.25128 0.25542 0.25885 0.26869 0.28100 Eigenvalues --- 0.28882 0.29794 0.30837 0.31817 0.32686 Eigenvalues --- 0.33283 0.34099 0.34375 0.34979 0.35074 Eigenvalues --- 0.35161 0.35342 0.35365 0.35433 0.35472 Eigenvalues --- 0.35502 0.35631 0.35641 0.35750 0.35878 Eigenvalues --- 0.36091 0.36245 0.36723 0.41577 0.42690 Eigenvalues --- 0.42829 0.43058 0.44806 0.46119 0.46712 Eigenvalues --- 0.46909 0.48069 0.48451 0.49199 0.49614 Eigenvalues --- 0.50082 0.51404 0.51840 0.53118 0.53838 Eigenvalues --- 0.54588 0.56387 0.57168 0.58906 0.60647 Eigenvalues --- 0.64931 0.67931 1.34105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.62969330D-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: 0.73445 0.26555 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 0.00000 2.53428 R12 2.74604 0.00000 -0.00000 0.00000 0.00000 2.74604 R13 2.45404 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0.00000 -0.00087 D109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D110 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 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 0.000009 0.000004 NO Predicted change in Energy=-1.223964D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681397 5.296127 7.291151 2 9 0 -1.137533 7.904994 3.756150 3 9 0 3.818353 9.714339 3.895157 4 8 0 3.133407 5.687219 4.876697 5 1 0 3.391152 5.429058 3.965715 6 7 0 5.358891 7.366269 0.981246 7 7 0 4.540795 5.973100 2.545037 8 7 0 5.011679 7.104867 3.122676 9 7 0 2.004550 7.550154 8.468185 10 7 0 -0.402252 9.353923 15.460028 11 6 0 4.769134 6.181550 1.262308 12 6 0 5.489059 7.920801 2.171431 13 6 0 4.924412 7.275541 4.563117 14 6 0 3.515680 7.001727 5.052189 15 6 0 2.372612 8.051828 4.905978 16 6 0 1.032755 7.532427 4.538645 17 6 0 0.076640 8.366341 4.096383 18 6 0 0.271823 9.798980 4.214818 19 6 0 1.548638 10.216401 4.189290 20 6 0 2.585977 9.405626 4.365750 21 6 0 3.013399 7.630610 6.283467 22 6 0 2.262704 6.939589 7.351498 23 6 0 1.047664 5.495995 8.873054 24 6 0 1.313256 6.747717 9.348479 25 6 0 0.937739 7.291095 10.666803 26 6 0 0.270427 6.511211 11.617357 27 6 0 -0.076436 7.036789 12.849085 28 6 0 0.242481 8.363441 13.153807 29 6 0 0.909784 9.151770 12.213011 30 6 0 1.251876 8.616325 10.983096 31 6 0 -0.114395 8.912080 14.430051 32 1 0 4.500564 5.453300 0.510665 33 1 0 5.907936 8.892246 2.387982 34 1 0 0.829468 6.475467 4.642609 35 1 0 -0.577668 10.416215 4.500416 36 1 0 3.614111 8.436806 6.691002 37 1 0 0.524810 4.685877 9.358433 38 1 0 0.017821 5.479875 11.399569 39 1 0 -0.593154 6.425026 13.579422 40 1 0 1.156704 10.180283 12.449814 41 1 0 1.768645 9.220201 10.248019 42 1 0 5.254250 8.281125 4.805012 43 1 0 5.585844 6.551682 5.046399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220037 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844446 4.941162 4.201223 0.000000 5 H 3.741585 5.165576 4.307101 0.981309 0.000000 6 N 7.591070 7.084762 4.046921 4.790254 4.065937 7 N 5.582118 6.119021 4.042476 2.738450 1.906826 8 N 5.633694 6.233322 2.971548 2.935000 2.478943 9 N 2.563294 5.674670 5.374585 4.200432 5.166618 10 N 9.356167 11.816125 12.316236 11.745318 12.724532 11 C 6.831182 6.639144 4.507380 3.997972 3.126258 12 C 6.899184 6.813466 2.996543 4.225690 3.718798 13 C 4.677328 6.147731 2.759942 2.414291 2.473312 14 C 3.359555 4.914062 2.964558 1.380167 1.915521 15 C 3.709544 3.696591 2.424019 2.484158 2.966554 16 C 3.605282 2.336933 3.596439 2.816347 3.211612 17 C 4.712536 1.342690 3.982211 4.138890 4.430654 18 C 5.632620 2.404963 3.561912 5.053051 5.374801 19 C 5.817925 3.570116 2.343115 4.847423 5.134540 20 C 5.124863 4.060547 1.354810 3.793060 4.076939 21 C 2.870447 4.867531 3.270154 2.402118 3.218929 22 C 1.744284 5.041839 4.697401 2.907093 3.875387 23 C 1.715803 6.063090 7.088766 4.511957 5.438601 24 C 2.544649 6.214483 6.694407 4.943120 5.918670 25 C 3.990984 7.241599 7.747596 6.396773 7.375025 26 C 4.709918 8.107007 9.081860 7.369675 8.334123 27 C 6.083627 9.195715 10.124796 8.699621 9.670741 28 C 6.771235 9.509499 10.016705 9.166796 10.146219 29 C 6.299688 8.790020 8.829663 8.412437 9.382625 30 C 4.983840 7.644869 7.617830 7.029077 7.998676 31 C 8.201456 10.770014 11.273603 10.593135 11.572495 32 H 7.344889 6.952130 5.484219 4.581057 3.628878 33 H 7.405185 7.244666 2.704398 4.915681 4.562578 34 H 3.021821 2.588137 4.470169 2.446276 2.848751 35 H 6.253549 2.678359 4.492657 6.023045 6.396028 36 H 3.736232 5.610196 3.080674 3.329115 4.064904 37 H 2.446171 6.671707 8.122822 5.281422 6.152206 38 H 4.436254 8.101722 9.417586 7.231717 8.163586 39 H 6.781618 9.949037 11.138490 9.495737 10.454186 40 H 7.123348 9.274711 8.971268 9.024803 9.977316 41 H 4.914167 7.233257 6.693604 6.572339 7.514828 42 H 5.277914 6.488180 2.223453 3.351337 3.508538 43 H 4.675472 6.978538 3.801550 2.605867 2.691623 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206075 6.633499 6.149436 0.000000 10 N 15.709127 14.235893 13.659398 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838409 15.439639 12 C 1.319465 2.198255 1.341084 7.206129 14.606444 13 C 3.609266 2.432316 1.453140 4.883703 12.305921 14 C 4.483625 2.897368 2.443701 3.775356 11.366888 15 C 4.979093 3.820493 3.322886 3.616140 10.990146 16 C 5.603406 4.325773 4.244951 4.047960 11.164842 17 C 6.213405 5.297447 5.185945 4.847231 11.416527 18 C 6.500179 5.970732 5.560328 5.113775 11.274183 19 C 5.738713 5.446299 4.776187 5.062180 11.470805 20 C 4.827307 4.349545 3.566897 4.539913 11.489787 21 C 5.803857 4.365333 3.776259 2.407746 9.942120 22 C 7.095670 5.406095 5.046495 1.298624 8.870133 23 C 9.185055 7.243851 7.167198 2.301982 7.770077 24 C 9.314524 7.569931 7.250277 1.377212 6.861947 25 C 10.647171 8.982327 8.575869 2.457462 5.387564 26 C 11.821609 10.041543 9.746358 3.742174 4.826969 27 C 13.057448 11.341237 10.977094 4.877124 3.506036 28 C 13.241723 11.693384 11.178231 5.071625 2.591407 29 C 12.212088 10.805456 10.180842 4.217512 3.507909 30 C 10.884265 9.434218 8.843463 2.833376 4.829400 31 C 14.601943 13.098166 12.545891 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599361 16.209131 33 H 2.146849 3.227252 2.130206 7.348911 14.522741 34 H 5.891925 4.292566 4.494133 4.143767 11.261403 35 H 7.545161 7.054320 6.641083 5.534017 11.012372 36 H 6.065609 4.910968 4.057118 2.556407 9.688555 37 H 10.036439 8.012954 8.054078 3.344586 7.738188 38 H 11.858624 9.955064 9.802356 4.101971 5.627791 39 H 13.965200 12.178641 11.883597 5.842835 3.485909 40 H 12.534157 11.280827 10.550570 4.846627 3.489212 41 H 10.109402 8.807066 8.109403 2.452044 5.647629 42 H 3.933077 3.308093 2.067046 4.951131 12.110998 43 H 4.152171 2.771948 2.082400 5.052844 12.335053 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075173 3.610774 1.516144 0.000000 15 C 4.745270 4.148151 2.689212 1.559069 0.000000 16 C 5.149736 5.060947 3.900203 2.590422 1.483215 17 C 5.901253 5.761790 4.990850 3.821352 2.454761 18 C 6.482971 5.909529 5.304304 4.364450 2.818431 19 C 5.934547 4.986828 4.492689 3.866262 2.424448 20 C 4.979176 3.930347 3.169305 2.667261 1.473139 21 C 5.513113 4.808528 2.595698 1.470995 1.576550 22 C 6.628352 6.181039 3.869447 2.619280 2.688814 23 C 8.499575 8.397465 6.063952 4.791381 4.901578 24 C 8.811912 8.385909 6.018200 4.834594 4.749606 25 C 10.215440 9.658281 7.290322 6.184934 5.985373 26 C 11.294870 10.883317 8.485639 7.339870 7.199673 27 C 12.588264 12.073463 9.681051 8.584644 8.373834 28 C 12.909647 12.179289 9.843980 8.843320 8.524157 29 C 11.984768 11.104880 8.840721 7.917749 7.532760 30 C 10.620403 9.802190 7.516739 6.550374 6.205327 31 C 14.307135 13.514996 11.199296 10.235780 9.880952 32 H 1.080485 3.134299 4.463472 4.898272 5.531664 33 H 3.148315 1.079842 2.883101 4.049068 4.420986 34 H 5.199403 5.468775 4.173129 2.767750 2.221615 35 H 7.550233 6.961066 6.335665 5.358981 3.802494 36 H 5.990907 4.920184 2.755597 2.180561 2.208130 37 H 9.262752 9.314585 7.004135 5.731684 5.879486 38 H 11.217459 11.002323 8.604425 7.405423 7.370666 39 H 13.435948 13.014335 10.604747 9.483079 9.309720 40 H 12.417722 11.380673 9.210491 8.390044 7.932101 41 H 9.948836 8.986723 6.786654 5.913578 5.501570 42 H 4.146601 2.668467 1.085590 2.172690 2.892509 43 H 3.888876 3.185796 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061696 3.635576 2.647831 22 C 3.126718 4.172561 4.688121 4.609440 3.885941 23 C 4.788984 5.656709 6.388800 6.668646 6.161770 24 C 4.881490 5.633265 6.062117 6.221286 5.788946 25 C 6.133644 6.713275 6.954211 7.133637 6.847715 26 C 7.192509 7.748813 8.099815 8.398716 8.144029 27 C 8.398772 8.854430 9.072020 9.367115 9.201457 28 C 8.691152 9.058943 9.053571 9.246732 9.154675 29 C 7.844315 8.196992 8.049656 8.119215 8.028298 30 C 6.538639 6.990743 6.940373 6.985994 6.796477 31 C 10.052826 10.349832 10.260933 10.456582 10.431959 32 H 5.707285 6.396427 7.105486 6.703230 5.843647 33 H 5.499259 6.099116 5.993768 4.899141 3.900069 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376973 3.700229 2.720748 37 H 5.620605 6.437067 7.257038 7.639041 7.172958 38 H 7.232934 7.853131 8.386885 8.761632 8.454677 39 H 9.252327 9.702853 9.991374 10.350670 10.192282 40 H 8.343446 8.616074 8.291174 8.269895 8.245909 41 H 5.998922 6.436970 6.242994 6.144022 5.941675 42 H 4.295640 5.226572 5.241831 4.225632 2.928674 43 H 4.685114 5.877656 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540080 1.474534 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280594 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472914 5.509850 4.953687 3.761356 2.419432 30 C 5.114794 4.125739 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625726 5.704826 4.230439 32 H 6.346463 7.349426 9.047314 9.483744 10.918716 33 H 5.014467 6.460424 8.787088 8.611539 9.788025 34 H 2.965860 3.099621 4.347831 4.738500 6.080122 35 H 4.882072 5.318205 6.780135 6.366882 7.077229 36 H 1.084846 2.122314 4.471730 3.899890 4.927740 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306635 4.853571 2.728391 2.737251 2.159563 39 H 8.227491 6.870789 5.070038 4.651818 3.402507 40 H 6.926181 6.141512 5.894715 4.628747 3.402129 41 H 4.449032 3.719560 4.034855 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206921 7.346634 43 H 3.051540 4.062907 6.029331 6.066410 7.330795 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931967 13.254923 13.654642 12.787388 11.411859 33 H 11.073942 12.193856 12.177027 11.026335 9.779112 34 H 6.997208 8.275385 8.737820 8.029946 6.705481 35 H 8.162057 9.020645 8.931277 7.955844 6.972230 36 H 6.257565 7.314518 7.289796 6.190084 4.902496 37 H 2.915355 4.251228 5.292358 5.314227 4.314692 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624333 9.729938 9.737914 8.631967 7.368859 43 H 8.451792 9.652909 9.877452 8.943507 7.634815 31 32 33 34 35 31 C 0.000000 32 H 15.066862 0.000000 33 H 13.464037 4.163096 0.000000 34 H 10.130251 5.620919 6.059291 0.000000 35 H 10.053592 8.144758 6.989129 4.186854 0.000000 36 H 8.603519 6.919803 4.897452 3.974544 5.127157 37 H 6.632547 9.730291 9.760060 5.053162 7.592928 38 H 4.580538 11.775565 11.293646 6.877971 8.504139 39 H 2.671744 14.059965 13.175723 9.049476 9.917570 40 H 2.673083 13.269102 11.201505 8.647844 8.139819 41 H 4.596757 10.792080 8.889402 6.311596 6.322229 42 H 11.039105 5.196735 2.577365 4.781785 6.217930 43 H 11.230189 4.791363 3.556567 4.774093 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621733 2.248045 0.000000 39 H 8.318574 4.700131 2.453234 0.000000 40 H 6.499422 6.335963 4.949131 4.294179 0.000000 41 H 4.083115 4.785247 4.287364 4.948671 2.478736 42 H 2.504246 7.485122 8.874422 10.706424 8.879172 43 H 3.185301 6.905717 8.515540 10.536059 9.359198 41 42 43 41 H 0.000000 42 H 6.531281 0.000000 43 H 6.982038 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185740 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3573785842 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000018 -0.000012 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2683. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2774 156. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2683. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3286 2683. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000841 0.000000099 -0.000000251 2 9 0.000000363 0.000001417 -0.000000246 3 9 0.000000935 -0.000000278 0.000000359 4 8 -0.000000496 -0.000000132 -0.000000123 5 1 -0.000000473 -0.000000129 -0.000000089 6 7 0.000000395 -0.000000435 0.000000279 7 7 -0.000000105 -0.000000423 0.000000041 8 7 0.000000215 -0.000000521 0.000000150 9 7 -0.000000136 -0.000000109 0.000000049 10 7 -0.000000061 -0.000000024 -0.000000119 11 6 -0.000000020 -0.000000384 0.000000090 12 6 0.000000395 -0.000000616 0.000000300 13 6 0.000000063 -0.000000705 0.000000154 14 6 -0.000000054 -0.000000225 0.000000023 15 6 0.000000343 0.000000155 0.000000031 16 6 0.000000172 0.000000626 -0.000000085 17 6 0.000000442 0.000000897 -0.000000104 18 6 0.000000983 0.000000965 0.000000050 19 6 0.000001207 0.000000379 0.000000235 20 6 0.000000752 0.000000156 0.000000198 21 6 0.000000086 -0.000000217 0.000000094 22 6 -0.000000259 -0.000000069 -0.000000070 23 6 -0.000000884 0.000000237 -0.000000311 24 6 -0.000000461 0.000000015 -0.000000140 25 6 -0.000000411 0.000000036 -0.000000134 26 6 -0.000000703 0.000000179 -0.000000311 27 6 -0.000000657 0.000000056 -0.000000253 28 6 -0.000000235 0.000000007 -0.000000104 29 6 0.000000125 -0.000000025 -0.000000044 30 6 -0.000000011 -0.000000135 -0.000000016 31 6 -0.000000246 0.000000143 0.000000180 32 1 -0.000000174 -0.000000176 -0.000000027 33 1 0.000000786 -0.000000819 0.000000430 34 1 -0.000000185 0.000000645 -0.000000227 35 1 0.000001110 0.000001168 0.000000071 36 1 0.000000306 -0.000000463 0.000000199 37 1 -0.000001166 0.000000323 -0.000000426 38 1 -0.000001038 0.000000278 -0.000000356 39 1 -0.000000903 0.000000254 -0.000000299 40 1 0.000000394 -0.000000172 0.000000177 41 1 0.000000241 -0.000000179 0.000000120 42 1 0.000000406 -0.000000829 0.000000322 43 1 -0.000000199 -0.000000971 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001417 RMS 0.000000455 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 0.000000050 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 63 DE= 1.36D-12 DEPred=-1.22D-12 R=-1.11D+00 Trust test=-1.11D+00 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00085 0.00267 0.00360 0.00753 0.01111 Eigenvalues --- 0.01311 0.01532 0.01590 0.01678 0.01816 Eigenvalues --- 0.01898 0.01939 0.02003 0.02103 0.02111 Eigenvalues --- 0.02124 0.02171 0.02197 0.02207 0.02221 Eigenvalues --- 0.02227 0.02236 0.02246 0.02396 0.02450 Eigenvalues --- 0.02484 0.02537 0.02552 0.02606 0.02625 Eigenvalues --- 0.02871 0.03729 0.04229 0.05139 0.05697 Eigenvalues --- 0.05807 0.05874 0.06580 0.06610 0.07460 Eigenvalues --- 0.08197 0.08374 0.09278 0.10433 0.12335 Eigenvalues --- 0.13097 0.13980 0.15775 0.15880 0.15987 Eigenvalues --- 0.15999 0.16001 0.16009 0.16023 0.16086 Eigenvalues --- 0.16686 0.17858 0.18670 0.19633 0.21018 Eigenvalues --- 0.21990 0.22487 0.22808 0.22899 0.23824 Eigenvalues --- 0.23884 0.24212 0.24302 0.24506 0.24998 Eigenvalues --- 0.25167 0.25744 0.25878 0.26743 0.28083 Eigenvalues --- 0.29015 0.29801 0.30798 0.31837 0.32685 Eigenvalues --- 0.33247 0.34155 0.34374 0.35000 0.35086 Eigenvalues --- 0.35202 0.35334 0.35365 0.35430 0.35468 Eigenvalues --- 0.35491 0.35629 0.35634 0.35742 0.35881 Eigenvalues --- 0.36096 0.36243 0.36723 0.41424 0.42508 Eigenvalues --- 0.42822 0.43000 0.44161 0.46116 0.46668 Eigenvalues --- 0.46899 0.48023 0.48407 0.48962 0.49596 Eigenvalues --- 0.50120 0.51325 0.51864 0.53075 0.53698 Eigenvalues --- 0.54535 0.56371 0.57027 0.58875 0.60516 Eigenvalues --- 0.64927 0.67690 1.33552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-5.72091369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18413 0.81587 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 -0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 -0.00000 0.00000 -0.00000 2.18665 R16 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R17 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 -0.00000 0.00000 0.00000 2.86510 R19 2.05147 -0.00000 -0.00000 -0.00000 -0.00000 2.05147 R20 2.06580 0.00000 0.00000 -0.00000 -0.00000 2.06580 R21 2.94621 -0.00000 -0.00000 -0.00000 -0.00000 2.94621 R22 2.77978 0.00000 0.00000 -0.00000 0.00000 2.77978 R23 2.80287 0.00000 0.00000 0.00000 0.00000 2.80287 R24 2.78383 -0.00000 -0.00000 0.00000 -0.00000 2.78383 R25 2.97925 0.00000 0.00000 0.00000 0.00000 2.97925 R26 2.53897 0.00000 -0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74146 0.00000 0.00000 0.00000 0.00000 2.74146 R29 2.53896 -0.00000 -0.00000 -0.00000 -0.00000 2.53896 R30 2.05640 0.00000 -0.00000 -0.00000 -0.00000 2.05640 R31 2.51026 -0.00000 -0.00000 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-0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D112 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 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=-1.413757D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681375 5.296135 7.291142 2 9 0 -1.137533 7.904998 3.756132 3 9 0 3.818353 9.714343 3.895157 4 8 0 3.133403 5.687222 4.876697 5 1 0 3.391159 5.429056 3.965719 6 7 0 5.358893 7.366263 0.981252 7 7 0 4.540816 5.973088 2.545048 8 7 0 5.011683 7.104865 3.122682 9 7 0 2.004544 7.550156 8.468183 10 7 0 -0.402227 9.353913 15.460040 11 6 0 4.769153 6.181536 1.262318 12 6 0 5.489052 7.920802 2.171434 13 6 0 4.924410 7.275543 4.563123 14 6 0 3.515676 7.001729 5.052189 15 6 0 2.372609 8.051831 4.905973 16 6 0 1.032753 7.532430 4.538635 17 6 0 0.076640 8.366344 4.096370 18 6 0 0.271822 9.798984 4.214808 19 6 0 1.548637 10.216404 4.189286 20 6 0 2.585976 9.405629 4.365747 21 6 0 3.013390 7.630613 6.283465 22 6 0 2.262692 6.939593 7.351494 23 6 0 1.047645 5.496002 8.873046 24 6 0 1.313246 6.747720 9.348476 25 6 0 0.937736 7.291095 10.666803 26 6 0 0.270435 6.511208 11.617361 27 6 0 -0.076422 7.036784 12.849092 28 6 0 0.242492 8.363437 13.153813 29 6 0 0.909785 9.151769 12.213012 30 6 0 1.251869 8.616326 10.983095 31 6 0 -0.114376 8.912072 14.430061 32 1 0 4.500594 5.453279 0.510678 33 1 0 5.907914 8.892254 2.387981 34 1 0 0.829466 6.475470 4.642595 35 1 0 -0.577670 10.416218 4.500405 36 1 0 3.614101 8.436810 6.691001 37 1 0 0.524785 4.685886 9.358423 38 1 0 0.017832 5.479871 11.399575 39 1 0 -0.593131 6.425017 13.579432 40 1 0 1.156702 10.180283 12.449815 41 1 0 1.768632 9.220206 10.248015 42 1 0 5.254246 8.281128 4.805016 43 1 0 5.585841 6.551686 5.046409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220029 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844447 4.941163 4.201224 0.000000 5 H 3.741586 5.165585 4.307105 0.981309 0.000000 6 N 7.591066 7.084754 4.046923 4.790248 4.065931 7 N 5.582121 6.119040 4.042491 2.738452 1.906827 8 N 5.633695 6.233324 2.971554 2.934999 2.478941 9 N 2.563294 5.674679 5.374586 4.200431 5.166619 10 N 9.356167 11.816154 12.316238 11.745317 12.724531 11 C 6.831181 6.639154 4.507392 3.997969 3.126255 12 C 6.899180 6.813453 2.996539 4.225684 3.718792 13 C 4.677331 6.147731 2.759943 2.414291 2.473311 14 C 3.359557 4.914062 2.964558 1.380167 1.915522 15 C 3.709541 3.696591 2.424019 2.484158 2.966558 16 C 3.605277 2.336933 3.596439 2.816347 3.211619 17 C 4.712529 1.342690 3.982211 4.138890 4.430663 18 C 5.632612 2.404963 3.561912 5.053051 5.374809 19 C 5.817919 3.570115 2.343115 4.847423 5.134547 20 C 5.124859 4.060546 1.354810 3.793060 4.076945 21 C 2.870447 4.867531 3.270154 2.402118 3.218930 22 C 1.744284 5.041841 4.697401 2.907093 3.875387 23 C 1.715803 6.063091 7.088766 4.511957 5.438602 24 C 2.544649 6.214492 6.694407 4.943120 5.918671 25 C 3.990984 7.241615 7.747597 6.396772 7.375025 26 C 4.709918 8.107030 9.081862 7.369674 8.334122 27 C 6.083627 9.195742 10.124798 8.699620 9.670740 28 C 6.771235 9.509523 10.016707 9.166795 10.146219 29 C 6.299688 8.790038 8.829664 8.412437 9.382625 30 C 4.983840 7.644882 7.617830 7.029077 7.998676 31 C 8.201456 10.770042 11.273606 10.593134 11.572494 32 H 7.344889 6.952149 5.484234 4.581055 3.628877 33 H 7.405180 7.244641 2.704381 4.915674 4.562571 34 H 3.021817 2.588137 4.470169 2.446276 2.848757 35 H 6.253539 2.678360 4.492657 6.023045 6.396036 36 H 3.736233 5.610196 3.080674 3.329115 4.064904 37 H 2.446171 6.671705 8.122822 5.281423 6.152207 38 H 4.436254 8.101748 9.417589 7.231715 8.163585 39 H 6.781618 9.949068 11.138494 9.495736 10.454185 40 H 7.123348 9.274727 8.971268 9.024803 9.977316 41 H 4.914167 7.233263 6.693603 6.572338 7.514828 42 H 5.277918 6.488179 2.223451 3.351338 3.508536 43 H 4.675477 6.978540 3.801551 2.605869 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633502 6.149435 0.000000 10 N 15.709124 14.235894 13.659394 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439639 12 C 1.319465 2.198255 1.341084 7.206124 14.606438 13 C 3.609266 2.432315 1.453140 4.883700 12.305913 14 C 4.483622 2.897373 2.443701 3.775355 11.366886 15 C 4.979089 3.820505 3.322888 3.616144 10.990154 16 C 5.603398 4.325788 4.244953 4.047968 11.164859 17 C 6.213399 5.297466 5.185948 4.847239 11.416549 18 C 6.500177 5.970752 5.560333 5.113780 11.274204 19 C 5.738714 5.446319 4.776192 5.062183 11.470818 20 C 4.827307 4.349561 3.566901 4.539915 11.489795 21 C 5.803854 4.365338 3.776259 2.407746 9.942120 22 C 7.095667 5.406098 5.046495 1.298624 8.870133 23 C 9.185050 7.243854 7.167198 2.301982 7.770077 24 C 9.314520 7.569933 7.250276 1.377212 6.861947 25 C 10.647168 8.982329 8.575867 2.457462 5.387564 26 C 11.821605 10.041543 9.746355 3.742174 4.826969 27 C 13.057444 11.341237 10.977090 4.877124 3.506036 28 C 13.241720 11.693384 11.178228 5.071625 2.591407 29 C 12.212086 10.805458 10.180839 4.217512 3.507909 30 C 10.884262 9.434220 8.843461 2.833376 4.829400 31 C 14.601940 13.098167 12.545888 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130206 7.348903 14.522732 34 H 5.891915 4.292576 4.494132 4.143777 11.261422 35 H 7.545160 7.054341 6.641088 5.534023 11.012397 36 H 6.065608 4.910972 4.057119 2.556405 9.688551 37 H 10.036434 8.012956 8.054078 3.344586 7.738188 38 H 11.858619 9.955063 9.802352 4.101970 5.627791 39 H 13.965196 12.178641 11.883592 5.842835 3.485909 40 H 12.534156 11.280830 10.550568 4.846627 3.489212 41 H 10.109400 8.807069 8.109403 2.452044 5.647629 42 H 3.933077 3.308094 2.067046 4.951129 12.110991 43 H 4.152173 2.771941 2.082400 5.052837 12.335037 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610769 1.516144 0.000000 15 C 4.745276 4.148142 2.689211 1.559068 0.000000 16 C 5.149743 5.060936 3.900204 2.590422 1.483216 17 C 5.901265 5.761779 4.990850 3.821352 2.454761 18 C 6.482986 5.909520 5.304305 4.364450 2.818431 19 C 5.934562 4.986821 4.492690 3.866262 2.424448 20 C 4.979188 3.930340 3.169306 2.667261 1.473139 21 C 5.513115 4.808524 2.595698 1.470995 1.576550 22 C 6.628352 6.181034 3.869447 2.619281 2.688815 23 C 8.499574 8.397461 6.063952 4.791382 4.901578 24 C 8.811912 8.385905 6.018198 4.834594 4.749609 25 C 10.215440 9.658276 7.290317 6.184933 5.985378 26 C 11.294869 10.883311 8.485633 7.339869 7.199680 27 C 12.588264 12.073457 9.681044 8.584643 8.373842 28 C 12.909647 12.179284 9.843974 8.843319 8.524164 29 C 11.984770 11.104876 8.840716 7.917748 7.532765 30 C 10.620405 9.802185 7.516735 6.550373 6.205331 31 C 14.307136 13.514990 11.199289 10.235779 9.880960 32 H 1.080485 3.134299 4.463472 4.898274 5.531674 33 H 3.148315 1.079842 2.883102 4.049060 4.420970 34 H 5.199405 5.468763 4.173129 2.767750 2.221615 35 H 7.550248 6.961057 6.335666 5.358981 3.802494 36 H 5.990910 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004137 5.731685 5.879486 38 H 11.217458 11.002316 8.604419 7.405421 7.370673 39 H 13.435947 13.014328 10.604739 9.483078 9.309728 40 H 12.417724 11.380669 9.210486 8.390044 7.932106 41 H 9.948838 8.986720 6.786652 5.913578 5.501573 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185801 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734861 4.061695 3.635575 2.647831 22 C 3.126720 4.172562 4.688120 4.609439 3.885940 23 C 4.788986 5.656708 6.388797 6.668643 6.161769 24 C 4.881497 5.633272 6.062121 6.221288 5.788947 25 C 6.133654 6.713288 6.954220 7.133643 6.847719 26 C 7.192523 7.748831 8.099831 8.398725 8.144035 27 C 8.398788 8.854451 9.072038 9.367126 9.201464 28 C 8.691166 9.058961 9.053588 9.246743 9.154681 29 C 7.844326 8.197005 8.049668 8.119222 8.028302 30 C 6.538648 6.990753 6.940380 6.985998 6.796480 31 C 10.052842 10.349853 10.260952 10.456595 10.431966 32 H 5.707297 6.396446 7.105508 6.703251 5.843663 33 H 5.499239 6.099093 5.993745 4.899119 3.900049 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376971 3.700227 2.720746 37 H 5.620605 6.437065 7.257033 7.639037 7.172956 38 H 7.232949 7.853151 8.386901 8.761643 8.454684 39 H 9.252345 9.702876 9.991395 10.350683 10.192290 40 H 8.343456 8.616087 8.291184 8.269901 8.245912 41 H 5.998927 6.436975 6.242996 6.144022 5.941675 42 H 4.295639 5.226571 5.241829 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280593 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472913 5.509850 4.953687 3.761356 2.419432 30 C 5.114793 4.125740 3.772325 2.483433 1.398198 31 C 8.819982 7.723163 6.625726 5.704826 4.230439 32 H 6.346466 7.349429 9.047314 9.483746 10.918719 33 H 5.014459 6.460417 8.787082 8.611532 9.788017 34 H 2.965862 3.099626 4.347836 4.738510 6.080135 35 H 4.882071 5.318203 6.780131 6.366886 7.077239 36 H 1.084846 2.122313 4.471730 3.899889 4.927737 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306635 4.853570 2.728392 2.737251 2.159563 39 H 8.227491 6.870789 5.070038 4.651818 3.402507 40 H 6.926181 6.141512 5.894715 4.628747 3.402129 41 H 4.449032 3.719560 4.034855 2.670156 2.141784 42 H 2.762320 4.151344 6.480840 6.206919 7.346630 43 H 3.051539 4.062905 6.029332 6.066405 7.330786 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654645 12.787392 11.411863 33 H 11.073933 12.193846 12.177019 11.026327 9.779104 34 H 6.997224 8.275403 8.737836 8.029959 6.705493 35 H 8.162074 9.020666 8.931296 7.955858 6.972238 36 H 6.257561 7.314515 7.289792 6.190081 4.902493 37 H 2.915355 4.251228 5.292358 5.314227 4.314692 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624328 9.729932 9.737909 8.631962 7.368856 43 H 8.451780 9.652896 9.877439 8.943496 7.634807 31 32 33 34 35 31 C 0.000000 32 H 15.066866 0.000000 33 H 13.464028 4.163096 0.000000 34 H 10.130269 5.620926 6.059271 0.000000 35 H 10.053615 8.144781 6.989106 4.186854 0.000000 36 H 8.603515 6.919807 4.897447 3.974546 5.127155 37 H 6.632547 9.730290 9.760055 5.053165 7.592921 38 H 4.580538 11.775566 11.293637 6.877989 8.504157 39 H 2.671744 14.059967 13.175713 9.049496 9.917594 40 H 2.673083 13.269107 11.201497 8.647856 8.139831 41 H 4.596757 10.792085 8.889394 6.311603 6.322231 42 H 11.039098 5.196736 2.577365 4.781784 6.217929 43 H 11.230174 4.791359 3.556575 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621730 2.248046 0.000000 39 H 8.318570 4.700131 2.453234 0.000000 40 H 6.499419 6.335962 4.949131 4.294179 0.000000 41 H 4.083113 4.785246 4.287364 4.948671 2.478736 42 H 2.504247 7.485124 8.874417 10.706417 8.879167 43 H 3.185298 6.905719 8.515528 10.536044 9.359188 41 42 43 41 H 0.000000 42 H 6.531280 0.000000 43 H 6.982032 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185734 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3570257637 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000024 0.000015 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1020. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1043 321. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1020. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1194 238. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000771 0.000000105 -0.000000238 2 9 0.000000371 0.000001413 -0.000000220 3 9 0.000000926 -0.000000270 0.000000346 4 8 -0.000000446 -0.000000151 -0.000000162 5 1 -0.000000509 -0.000000096 -0.000000059 6 7 0.000000460 -0.000000508 0.000000248 7 7 -0.000000324 -0.000000294 0.000000032 8 7 0.000000170 -0.000000593 0.000000170 9 7 -0.000000178 -0.000000067 -0.000000030 10 7 -0.000000147 0.000000050 0.000000001 11 6 -0.000000049 -0.000000311 0.000000049 12 6 0.000000569 -0.000000690 0.000000320 13 6 0.000000113 -0.000000674 0.000000198 14 6 -0.000000060 -0.000000341 0.000000055 15 6 0.000000343 0.000000229 0.000000047 16 6 0.000000196 0.000000603 -0.000000092 17 6 0.000000433 0.000000948 -0.000000094 18 6 0.000000992 0.000000902 0.000000071 19 6 0.000001187 0.000000447 0.000000199 20 6 0.000000747 0.000000116 0.000000179 21 6 0.000000049 -0.000000206 0.000000063 22 6 -0.000000232 -0.000000100 -0.000000048 23 6 -0.000000819 0.000000181 -0.000000281 24 6 -0.000000499 0.000000018 -0.000000155 25 6 -0.000000382 0.000000044 -0.000000126 26 6 -0.000000757 0.000000172 -0.000000252 27 6 -0.000000673 0.000000252 -0.000000211 28 6 -0.000000278 0.000000047 -0.000000027 29 6 0.000000066 -0.000000127 0.000000121 30 6 0.000000039 -0.000000100 0.000000043 31 6 -0.000000097 -0.000000040 -0.000000217 32 1 -0.000000236 -0.000000146 -0.000000028 33 1 0.000000835 -0.000000836 0.000000438 34 1 -0.000000197 0.000000653 -0.000000209 35 1 0.000001121 0.000001163 0.000000058 36 1 0.000000299 -0.000000457 0.000000205 37 1 -0.000001163 0.000000312 -0.000000419 38 1 -0.000001080 0.000000281 -0.000000390 39 1 -0.000000942 0.000000280 -0.000000362 40 1 0.000000420 -0.000000218 0.000000160 41 1 0.000000292 -0.000000198 0.000000125 42 1 0.000000407 -0.000000825 0.000000319 43 1 -0.000000195 -0.000000969 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001413 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000054 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 64 DE= 3.37D-11 DEPred=-1.41D-11 R=-2.38D+00 Trust test=-2.38D+00 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00048 0.00229 0.00286 0.00821 0.01113 Eigenvalues --- 0.01342 0.01544 0.01584 0.01671 0.01818 Eigenvalues --- 0.01903 0.01948 0.01989 0.02105 0.02111 Eigenvalues --- 0.02125 0.02171 0.02197 0.02204 0.02224 Eigenvalues --- 0.02233 0.02243 0.02296 0.02392 0.02454 Eigenvalues --- 0.02469 0.02540 0.02565 0.02613 0.02737 Eigenvalues --- 0.02873 0.03740 0.04311 0.05297 0.05699 Eigenvalues --- 0.05814 0.05892 0.06579 0.06626 0.07479 Eigenvalues --- 0.08276 0.08773 0.09289 0.10555 0.12400 Eigenvalues --- 0.13119 0.14560 0.15807 0.15962 0.15987 Eigenvalues --- 0.15999 0.16001 0.16008 0.16027 0.16090 Eigenvalues --- 0.16939 0.17886 0.18696 0.19732 0.21001 Eigenvalues --- 0.22025 0.22555 0.22803 0.22950 0.23845 Eigenvalues --- 0.23975 0.24248 0.24379 0.24551 0.24996 Eigenvalues --- 0.25166 0.25870 0.25942 0.26919 0.28121 Eigenvalues --- 0.29300 0.29834 0.30864 0.31857 0.32701 Eigenvalues --- 0.33301 0.34267 0.34380 0.35009 0.35121 Eigenvalues --- 0.35273 0.35346 0.35370 0.35435 0.35472 Eigenvalues --- 0.35510 0.35640 0.35647 0.35757 0.35886 Eigenvalues --- 0.36098 0.36250 0.36800 0.41602 0.42734 Eigenvalues --- 0.42943 0.44556 0.45051 0.46123 0.46809 Eigenvalues --- 0.46952 0.48179 0.48478 0.49301 0.49722 Eigenvalues --- 0.50235 0.51424 0.51936 0.53103 0.54066 Eigenvalues --- 0.54607 0.56428 0.57783 0.58884 0.60889 Eigenvalues --- 0.64932 0.67840 1.33768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-6.81450703D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62482 0.37518 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 -0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 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0.00000 -0.00000 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 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 0.000025 0.000004 NO Predicted change in Energy=-2.265176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681406 5.296122 7.291154 2 9 0 -1.137532 7.905009 3.756165 3 9 0 3.818361 9.714334 3.895158 4 8 0 3.133403 5.687216 4.876695 5 1 0 3.391140 5.429059 3.965709 6 7 0 5.358892 7.366269 0.981243 7 7 0 4.540775 5.973105 2.545028 8 7 0 5.011675 7.104863 3.122671 9 7 0 2.004556 7.550151 8.468186 10 7 0 -0.402276 9.353930 15.460017 11 6 0 4.769117 6.181558 1.262299 12 6 0 5.489068 7.920794 2.171430 13 6 0 4.924413 7.275532 4.563113 14 6 0 3.515681 7.001722 5.052188 15 6 0 2.372617 8.051829 4.905983 16 6 0 1.032757 7.532433 4.538654 17 6 0 0.076644 8.366351 4.096394 18 6 0 0.271833 9.798990 4.214829 19 6 0 1.548649 10.216405 4.189299 20 6 0 2.585986 9.405626 4.365755 21 6 0 3.013406 7.630605 6.283469 22 6 0 2.262711 6.939585 7.351500 23 6 0 1.047672 5.495991 8.873057 24 6 0 1.313262 6.747713 9.348481 25 6 0 0.937741 7.291093 10.666803 26 6 0 0.270451 6.511202 11.617366 27 6 0 -0.076419 7.036783 12.849092 28 6 0 0.242471 8.363444 13.153801 29 6 0 0.909752 9.151779 12.212996 30 6 0 1.251851 8.616332 10.983085 31 6 0 -0.114413 8.912085 14.430043 32 1 0 4.500535 5.453315 0.510652 33 1 0 5.907960 8.892232 2.387985 34 1 0 0.829465 6.475474 4.642618 35 1 0 -0.577655 10.416228 4.500430 36 1 0 3.614123 8.436798 6.691004 37 1 0 0.524817 4.685874 9.358436 38 1 0 0.017868 5.479859 11.399588 39 1 0 -0.593119 6.425013 13.579436 40 1 0 1.156651 10.180300 12.449790 41 1 0 1.768604 9.220214 10.248000 42 1 0 5.254256 8.281113 4.805010 43 1 0 5.585843 6.551668 5.046391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220044 0.000000 3 F 5.968247 5.277675 0.000000 4 O 2.844444 4.941162 4.201222 0.000000 5 H 3.741583 5.165570 4.307097 0.981309 0.000000 6 N 7.591073 7.084770 4.046918 4.790258 4.065941 7 N 5.582116 6.119009 4.042465 2.738448 1.906825 8 N 5.633693 6.233322 2.971544 2.935001 2.478945 9 N 2.563294 5.674662 5.374586 4.200432 5.166618 10 N 9.356167 11.816096 12.316235 11.745319 12.724533 11 C 6.831182 6.639138 4.507371 3.997973 3.126260 12 C 6.899186 6.813477 2.996546 4.225694 3.718802 13 C 4.677325 6.147731 2.759941 2.414290 2.473314 14 C 3.359554 4.914062 2.964557 1.380167 1.915520 15 C 3.709547 3.696591 2.424019 2.484159 2.966551 16 C 3.605287 2.336933 3.596439 2.816347 3.211608 17 C 4.712543 1.342690 3.982211 4.138889 4.430649 18 C 5.632627 2.404963 3.561912 5.053051 5.374796 19 C 5.817931 3.570115 2.343115 4.847422 5.134535 20 C 5.124866 4.060547 1.354810 3.793059 4.076935 21 C 2.870447 4.867531 3.270154 2.402119 3.218928 22 C 1.744284 5.041838 4.697402 2.907093 3.875386 23 C 1.715803 6.063091 7.088767 4.511956 5.438601 24 C 2.544649 6.214477 6.694408 4.943120 5.918670 25 C 3.990984 7.241586 7.747597 6.396773 7.375025 26 C 4.709917 8.107010 9.081862 7.369674 8.334122 27 C 6.083627 9.195711 10.124798 8.699620 9.670740 28 C 6.771235 9.509476 10.016705 9.166797 10.146219 29 C 6.299688 8.789983 8.829661 8.412439 9.382626 30 C 4.983840 7.644835 7.617827 7.029079 7.998677 31 C 8.201456 10.769988 11.273603 10.593137 11.572495 32 H 7.344890 6.952119 5.484207 4.581057 3.628879 33 H 7.405190 7.244686 2.704412 4.915686 4.562583 34 H 3.021824 2.588136 4.470169 2.446277 2.848749 35 H 6.253558 2.678360 4.492657 6.023045 6.396023 36 H 3.736231 5.610197 3.080676 3.329115 4.064904 37 H 2.446171 6.671707 8.122823 5.281421 6.152205 38 H 4.436254 8.101743 9.417591 7.231715 8.163584 39 H 6.781618 9.949041 11.138493 9.495736 10.454185 40 H 7.123348 9.274662 8.971263 9.024806 9.977318 41 H 4.914167 7.233210 6.693599 6.572342 7.514830 42 H 5.277911 6.488181 2.223454 3.351337 3.508539 43 H 4.675466 6.978538 3.801550 2.605866 2.691625 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206077 6.633497 6.149438 0.000000 10 N 15.709130 14.235894 13.659403 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838409 15.439639 12 C 1.319465 2.198255 1.341084 7.206132 14.606450 13 C 3.609266 2.432316 1.453140 4.883705 12.305928 14 C 4.483628 2.897365 2.443701 3.775356 11.366889 15 C 4.979098 3.820485 3.322886 3.616136 10.990138 16 C 5.603412 4.325764 4.244952 4.047954 11.164826 17 C 6.213411 5.297436 5.185945 4.847225 11.416505 18 C 6.500183 5.970719 5.560326 5.113770 11.274163 19 C 5.738714 5.446286 4.776184 5.062177 11.470792 20 C 4.827308 4.349534 3.566894 4.539911 11.489780 21 C 5.803859 4.365330 3.776258 2.407746 9.942121 22 C 7.095673 5.406092 5.046496 1.298624 8.870134 23 C 9.185058 7.243849 7.167198 2.301982 7.770077 24 C 9.314527 7.569929 7.250278 1.377212 6.861947 25 C 10.647174 8.982326 8.575871 2.457462 5.387564 26 C 11.821611 10.041541 9.746358 3.742174 4.826969 27 C 13.057450 11.341235 10.977094 4.877124 3.506036 28 C 13.241726 11.693383 11.178234 5.071625 2.591407 29 C 12.212091 10.805457 10.180847 4.217512 3.507909 30 C 10.884268 9.434218 8.843468 2.833376 4.829400 31 C 14.601946 13.098166 12.545895 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599359 16.209129 33 H 2.146849 3.227252 2.130206 7.348918 14.522750 34 H 5.891934 4.292560 4.494135 4.143759 11.261386 35 H 7.545165 7.054307 6.641082 5.534013 11.012347 36 H 6.065610 4.910965 4.057117 2.556409 9.688560 37 H 10.036442 8.012953 8.054078 3.344586 7.738188 38 H 11.858626 9.955060 9.802353 4.101970 5.627791 39 H 13.965202 12.178639 11.883596 5.842835 3.485909 40 H 12.534161 11.280829 10.550577 4.846628 3.489213 41 H 10.109405 8.807067 8.109411 2.452045 5.647629 42 H 3.933076 3.308093 2.067045 4.951133 12.111006 43 H 4.152170 2.771953 2.082401 5.052848 12.335066 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075172 3.610778 1.516144 0.000000 15 C 4.745267 4.148158 2.689212 1.559069 0.000000 16 C 5.149733 5.060957 3.900204 2.590422 1.483216 17 C 5.901247 5.761800 4.990850 3.821352 2.454761 18 C 6.482963 5.909538 5.304304 4.364450 2.818432 19 C 5.934537 4.986835 4.492689 3.866261 2.424448 20 C 4.979168 3.930353 3.169305 2.667261 1.473140 21 C 5.513112 4.808532 2.595698 1.470995 1.576549 22 C 6.628351 6.181042 3.869447 2.619280 2.688814 23 C 8.499575 8.397468 6.063951 4.791381 4.901578 24 C 8.811912 8.385913 6.018201 4.834594 4.749604 25 C 10.215440 9.658285 7.290324 6.184934 5.985369 26 C 11.294869 10.883319 8.485638 7.339870 7.199674 27 C 12.588264 12.073466 9.681052 8.584644 8.373833 28 C 12.909647 12.179294 9.843986 8.843321 8.524150 29 C 11.984768 11.104887 8.840730 7.917751 7.532749 30 C 10.620403 9.802196 7.516748 6.550376 6.205316 31 C 14.307135 13.515001 11.199302 10.235781 9.880945 32 H 1.080485 3.134299 4.463472 4.898270 5.531658 33 H 3.148315 1.079842 2.883100 4.049074 4.421000 34 H 5.199404 5.468786 4.173130 2.767750 2.221615 35 H 7.550225 6.961075 6.335665 5.358982 3.802494 36 H 5.990906 4.920186 2.755597 2.180562 2.208130 37 H 9.262753 9.314588 7.004134 5.731683 5.879486 38 H 11.217459 11.002323 8.604419 7.405421 7.370671 39 H 13.435948 13.014337 10.604745 9.483079 9.309721 40 H 12.417722 11.380681 9.210504 8.390048 7.932086 41 H 9.948836 8.986731 6.786668 5.913582 5.501555 42 H 4.146601 2.668467 1.085590 2.172690 2.892509 43 H 3.888878 3.185792 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641399 3.734861 4.061697 3.635577 2.647832 22 C 3.126717 4.172560 4.688122 4.609441 3.885941 23 C 4.788984 5.656710 6.388803 6.668649 6.161772 24 C 4.881486 5.633260 6.062115 6.221285 5.788945 25 C 6.133636 6.713266 6.954203 7.133633 6.847713 26 C 7.192509 7.748816 8.099821 8.398720 8.144032 27 C 8.398769 8.854428 9.072021 9.367116 9.201458 28 C 8.691139 9.058925 9.053556 9.246722 9.154669 29 C 7.844293 8.196962 8.049627 8.119196 8.028287 30 C 6.538618 6.990716 6.940345 6.985975 6.796467 31 C 10.052811 10.349812 10.260915 10.456571 10.431952 32 H 5.707278 6.396416 7.105472 6.703215 5.843636 33 H 5.499276 6.099136 5.993787 4.899158 3.900084 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387564 4.376974 3.700231 2.720749 37 H 5.620605 6.437069 7.257041 7.639044 7.172960 38 H 7.232944 7.853148 8.386904 8.761646 8.454685 39 H 9.252329 9.702858 9.991382 10.350676 10.192286 40 H 8.343418 8.616034 8.291133 8.269866 8.245893 41 H 5.998893 6.436930 6.242953 6.143992 5.941658 42 H 4.295640 5.226573 5.241832 4.225633 2.928675 43 H 4.685114 5.877656 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477073 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540080 1.474534 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280594 5.975324 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346460 7.349425 9.047314 9.483743 10.918715 33 H 5.014473 6.460430 8.787093 8.611545 9.788031 34 H 2.965859 3.099618 4.347829 4.738493 6.080112 35 H 4.882073 5.318207 6.780139 6.366880 7.077220 36 H 1.084846 2.122314 4.471730 3.899891 4.927742 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306635 4.853570 2.728391 2.737251 2.159563 39 H 8.227491 6.870789 5.070038 4.651817 3.402507 40 H 6.926183 6.141512 5.894714 4.628747 3.402129 41 H 4.449033 3.719560 4.034855 2.670156 2.141784 42 H 2.762320 4.151343 6.480838 6.206922 7.346636 43 H 3.051540 4.062907 6.029330 6.066412 7.330800 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931967 13.254922 13.654639 12.787385 11.411856 33 H 11.073946 12.193861 12.177035 11.026345 9.779121 34 H 6.997206 8.275379 8.737805 8.029924 6.705460 35 H 8.162064 9.020645 8.931258 7.955808 6.972197 36 H 6.257564 7.314519 7.289799 6.190090 4.902502 37 H 2.915355 4.251228 5.292357 5.314227 4.314692 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624331 9.729938 9.737920 8.631977 7.368869 43 H 8.451789 9.652911 9.877462 8.943524 7.634832 31 32 33 34 35 31 C 0.000000 32 H 15.066860 0.000000 33 H 13.464046 4.163096 0.000000 34 H 10.130235 5.620916 6.059306 0.000000 35 H 10.053569 8.144743 6.989147 4.186854 0.000000 36 H 8.603523 6.919800 4.897456 3.974543 5.127159 37 H 6.632547 9.730291 9.760065 5.053159 7.592932 38 H 4.580538 11.775565 11.293647 6.877979 8.504162 39 H 2.671744 14.059965 13.175727 9.049475 9.917579 40 H 2.673083 13.269098 11.201517 8.647816 8.139767 41 H 4.596757 10.792077 8.889414 6.311568 6.322179 42 H 11.039111 5.196735 2.577364 4.781786 6.217931 43 H 11.230201 4.791367 3.556560 4.774093 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621730 2.248046 0.000000 39 H 8.318573 4.700131 2.453234 0.000000 40 H 6.499430 6.335962 4.949131 4.294179 0.000000 41 H 4.083125 4.785246 4.287364 4.948671 2.478736 42 H 2.504245 7.485121 8.874415 10.706421 8.879186 43 H 3.185301 6.905716 8.515529 10.536056 9.359222 41 42 43 41 H 0.000000 42 H 6.531295 0.000000 43 H 6.982062 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185745 0.0636832 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3576055267 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000020 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3232. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2502 830. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 Conv=0.50D-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 -0.000000813 0.000000089 -0.000000234 2 9 0.000000361 0.000001424 -0.000000244 3 9 0.000001021 -0.000000264 0.000000315 4 8 -0.000000509 -0.000000144 -0.000000148 5 1 -0.000000478 -0.000000134 -0.000000081 6 7 0.000000383 -0.000000430 0.000000234 7 7 -0.000000099 -0.000000439 -0.000000018 8 7 0.000000223 -0.000000482 0.000000252 9 7 -0.000000139 -0.000000115 -0.000000014 10 7 -0.000000069 0.000000001 -0.000000056 11 6 -0.000000065 -0.000000430 0.000000133 12 6 0.000000412 -0.000000623 0.000000279 13 6 0.000000037 -0.000000732 0.000000136 14 6 -0.000000070 -0.000000018 0.000000033 15 6 0.000000343 -0.000000056 -0.000000112 16 6 0.000000131 0.000000672 -0.000000076 17 6 0.000000501 0.000000921 -0.000000081 18 6 0.000000955 0.000000873 0.000000081 19 6 0.000001070 0.000000599 0.000000171 20 6 0.000000792 0.000000015 0.000000338 21 6 0.000000122 -0.000000293 0.000000189 22 6 -0.000000280 -0.000000000 -0.000000089 23 6 -0.000000895 0.000000205 -0.000000364 24 6 -0.000000455 0.000000046 -0.000000109 25 6 -0.000000426 0.000000045 -0.000000132 26 6 -0.000000726 0.000000179 -0.000000295 27 6 -0.000000677 0.000000152 -0.000000229 28 6 -0.000000239 0.000000016 -0.000000081 29 6 0.000000118 -0.000000065 0.000000018 30 6 -0.000000002 -0.000000110 0.000000023 31 6 -0.000000205 0.000000067 0.000000001 32 1 -0.000000163 -0.000000163 -0.000000020 33 1 0.000000791 -0.000000795 0.000000447 34 1 -0.000000167 0.000000676 -0.000000231 35 1 0.000001146 0.000001143 0.000000052 36 1 0.000000315 -0.000000464 0.000000188 37 1 -0.000001165 0.000000304 -0.000000402 38 1 -0.000001071 0.000000279 -0.000000369 39 1 -0.000000924 0.000000265 -0.000000331 40 1 0.000000430 -0.000000206 0.000000180 41 1 0.000000282 -0.000000192 0.000000132 42 1 0.000000399 -0.000000841 0.000000328 43 1 -0.000000195 -0.000000977 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001424 RMS 0.000000459 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 0.000000039 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 65 DE= -9.09D-12 DEPred=-2.27D-11 R= 4.02D-01 Trust test= 4.02D-01 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00055 0.00268 0.00367 0.00779 0.01111 Eigenvalues --- 0.01326 0.01545 0.01581 0.01672 0.01820 Eigenvalues --- 0.01905 0.01942 0.01991 0.02104 0.02113 Eigenvalues --- 0.02125 0.02171 0.02198 0.02207 0.02224 Eigenvalues --- 0.02233 0.02242 0.02270 0.02388 0.02455 Eigenvalues --- 0.02484 0.02541 0.02570 0.02620 0.02699 Eigenvalues --- 0.02836 0.03741 0.04134 0.05078 0.05698 Eigenvalues --- 0.05813 0.05890 0.06584 0.06619 0.07479 Eigenvalues --- 0.08300 0.08489 0.09273 0.10475 0.12182 Eigenvalues --- 0.13091 0.13723 0.15795 0.15911 0.15989 Eigenvalues --- 0.16001 0.16001 0.16009 0.16023 0.16088 Eigenvalues --- 0.16739 0.17857 0.18701 0.19688 0.21021 Eigenvalues --- 0.21999 0.22406 0.22816 0.22911 0.23802 Eigenvalues --- 0.23866 0.24217 0.24322 0.24522 0.24998 Eigenvalues --- 0.25136 0.25602 0.25895 0.26736 0.28105 Eigenvalues --- 0.28827 0.29796 0.30806 0.31824 0.32693 Eigenvalues --- 0.33269 0.34066 0.34373 0.34969 0.35056 Eigenvalues --- 0.35174 0.35340 0.35365 0.35434 0.35471 Eigenvalues --- 0.35501 0.35628 0.35639 0.35748 0.35880 Eigenvalues --- 0.36102 0.36248 0.36695 0.41527 0.41996 Eigenvalues --- 0.42757 0.42996 0.44934 0.46123 0.46745 Eigenvalues --- 0.46904 0.48075 0.48457 0.49133 0.49574 Eigenvalues --- 0.50068 0.51394 0.51836 0.53109 0.53846 Eigenvalues --- 0.54561 0.56347 0.57197 0.58894 0.60677 Eigenvalues --- 0.64927 0.67814 1.33095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.94613214D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83167 0.16833 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 -0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.437331D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681390 5.296129 7.291148 2 9 0 -1.137533 7.904999 3.756148 3 9 0 3.818354 9.714339 3.895155 4 8 0 3.133405 5.687219 4.876696 5 1 0 3.391154 5.429057 3.965716 6 7 0 5.358891 7.366267 0.981247 7 7 0 4.540802 5.973095 2.545040 8 7 0 5.011681 7.104866 3.122677 9 7 0 2.004550 7.550154 8.468184 10 7 0 -0.402248 9.353921 15.460030 11 6 0 4.769140 6.181545 1.262311 12 6 0 5.489057 7.920801 2.171431 13 6 0 4.924412 7.275540 4.563118 14 6 0 3.515679 7.001727 5.052188 15 6 0 2.372612 8.051829 4.905976 16 6 0 1.032755 7.532429 4.538643 17 6 0 0.076640 8.366344 4.096382 18 6 0 0.271825 9.798983 4.214819 19 6 0 1.548639 10.216403 4.189292 20 6 0 2.585978 9.405627 4.365750 21 6 0 3.013397 7.630610 6.283466 22 6 0 2.262701 6.939590 7.351496 23 6 0 1.047657 5.495997 8.873051 24 6 0 1.313253 6.747717 9.348478 25 6 0 0.937738 7.291095 10.666803 26 6 0 0.270434 6.511209 11.617360 27 6 0 -0.076428 7.036786 12.849088 28 6 0 0.242483 8.363440 13.153808 29 6 0 0.909779 9.151771 12.213008 30 6 0 1.251870 8.616326 10.983094 31 6 0 -0.114392 8.912078 14.430053 32 1 0 4.500572 5.453293 0.510668 33 1 0 5.907929 8.892248 2.387981 34 1 0 0.829467 6.475469 4.642605 35 1 0 -0.577666 10.416218 4.500418 36 1 0 3.614110 8.436806 6.691002 37 1 0 0.524800 4.685881 9.358429 38 1 0 0.017833 5.479871 11.399574 39 1 0 -0.593140 6.425021 13.579427 40 1 0 1.156695 10.180286 12.449810 41 1 0 1.768635 9.220205 10.248014 42 1 0 5.254250 8.281125 4.805013 43 1 0 5.585843 6.551682 5.046402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220034 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844446 4.941163 4.201223 0.000000 5 H 3.741585 5.165580 4.307102 0.981309 0.000000 6 N 7.591069 7.084761 4.046920 4.790251 4.065934 7 N 5.582119 6.119030 4.042480 2.738450 1.906826 8 N 5.633694 6.233324 2.971549 2.935000 2.478942 9 N 2.563294 5.674671 5.374586 4.200432 5.166619 10 N 9.356167 11.816128 12.316237 11.745318 12.724532 11 C 6.831181 6.639149 4.507383 3.997971 3.126257 12 C 6.899183 6.813463 2.996541 4.225688 3.718795 13 C 4.677329 6.147732 2.759942 2.414291 2.473312 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709543 3.696591 2.424019 2.484158 2.966555 16 C 3.605280 2.336933 3.596439 2.816347 3.211615 17 C 4.712533 1.342690 3.982211 4.138890 4.430658 18 C 5.632616 2.404963 3.561912 5.053051 5.374805 19 C 5.817922 3.570115 2.343115 4.847423 5.134543 20 C 5.124862 4.060547 1.354810 3.793059 4.076941 21 C 2.870447 4.867530 3.270155 2.402118 3.218929 22 C 1.744284 5.041839 4.697402 2.907093 3.875387 23 C 1.715803 6.063088 7.088767 4.511957 5.438602 24 C 2.544649 6.214484 6.694408 4.943120 5.918671 25 C 3.990984 7.241601 7.747598 6.396773 7.375026 26 C 4.709918 8.107014 9.081862 7.369675 8.334123 27 C 6.083627 9.195722 10.124798 8.699621 9.670741 28 C 6.771235 9.509502 10.016707 9.166796 10.146219 29 C 6.299688 8.790018 8.829664 8.412438 9.382625 30 C 4.983840 7.644866 7.617831 7.029078 7.998676 31 C 8.201456 10.770017 11.273605 10.593135 11.572495 32 H 7.344889 6.952139 5.484223 4.581056 3.628877 33 H 7.405184 7.244659 2.704392 4.915679 4.562576 34 H 3.021820 2.588137 4.470168 2.446276 2.848754 35 H 6.253544 2.678360 4.492657 6.023045 6.396032 36 H 3.736232 5.610196 3.080676 3.329115 4.064904 37 H 2.446171 6.671704 8.122823 5.281423 6.152207 38 H 4.436254 8.101733 9.417589 7.231716 8.163586 39 H 6.781618 9.949046 11.138493 9.495737 10.454186 40 H 7.123348 9.274706 8.971268 9.024804 9.977316 41 H 4.914167 7.233250 6.693604 6.572339 7.514828 42 H 5.277915 6.488180 2.223453 3.351338 3.508537 43 H 4.675473 6.978539 3.801551 2.605868 2.691622 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633500 6.149436 0.000000 10 N 15.709126 14.235894 13.659398 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439639 12 C 1.319465 2.198255 1.341084 7.206127 14.606442 13 C 3.609266 2.432316 1.453140 4.883703 12.305919 14 C 4.483624 2.897370 2.443701 3.775356 11.366887 15 C 4.979092 3.820497 3.322887 3.616141 10.990147 16 C 5.603403 4.325780 4.244953 4.047962 11.164845 17 C 6.213404 5.297456 5.185948 4.847232 11.416529 18 C 6.500180 5.970741 5.560331 5.113774 11.274184 19 C 5.738714 5.446307 4.776189 5.062179 11.470805 20 C 4.827307 4.349551 3.566899 4.539913 11.489788 21 C 5.803856 4.365335 3.776259 2.407746 9.942120 22 C 7.095669 5.406096 5.046496 1.298624 8.870133 23 C 9.185053 7.243852 7.167199 2.301982 7.770077 24 C 9.314522 7.569932 7.250277 1.377212 6.861947 25 C 10.647170 8.982328 8.575868 2.457462 5.387564 26 C 11.821607 10.041543 9.746357 3.742174 4.826969 27 C 13.057446 11.341237 10.977093 4.877124 3.506036 28 C 13.241722 11.693384 11.178230 5.071625 2.591407 29 C 12.212087 10.805457 10.180842 4.217512 3.507909 30 C 10.884264 9.434219 8.843463 2.833376 4.829400 31 C 14.601942 13.098167 12.545891 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599362 16.209132 33 H 2.146849 3.227252 2.130206 7.348909 14.522739 34 H 5.891921 4.292570 4.494133 4.143770 11.261408 35 H 7.545163 7.054329 6.641086 5.534016 11.012372 36 H 6.065609 4.910970 4.057118 2.556407 9.688554 37 H 10.036437 8.012955 8.054079 3.344586 7.738188 38 H 11.858622 9.955063 9.802354 4.101970 5.627791 39 H 13.965198 12.178641 11.883595 5.842835 3.485909 40 H 12.534157 11.280829 10.550570 4.846627 3.489213 41 H 10.109401 8.807067 8.109404 2.452044 5.647629 42 H 3.933077 3.308093 2.067046 4.951131 12.110997 43 H 4.152172 2.771946 2.082400 5.052841 12.335049 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075173 3.610773 1.516144 0.000000 15 C 4.745272 4.148148 2.689211 1.559068 0.000000 16 C 5.149739 5.060944 3.900204 2.590422 1.483216 17 C 5.901259 5.761788 4.990850 3.821352 2.454761 18 C 6.482978 5.909527 5.304305 4.364450 2.818431 19 C 5.934553 4.986827 4.492690 3.866261 2.424448 20 C 4.979180 3.930345 3.169306 2.667260 1.473140 21 C 5.513114 4.808527 2.595698 1.470995 1.576550 22 C 6.628352 6.181037 3.869447 2.619281 2.688815 23 C 8.499575 8.397464 6.063952 4.791382 4.901577 24 C 8.811912 8.385908 6.018200 4.834594 4.749607 25 C 10.215440 9.658280 7.290321 6.184934 5.985374 26 C 11.294869 10.883315 8.485637 7.339870 7.199676 27 C 12.588264 12.073461 9.681049 8.584644 8.373837 28 C 12.909647 12.179288 9.843979 8.843320 8.524158 29 C 11.984769 11.104879 8.840720 7.917749 7.532760 30 C 10.620404 9.802189 7.516739 6.550374 6.205327 31 C 14.307135 13.514994 11.199294 10.235780 9.880954 32 H 1.080485 3.134299 4.463472 4.898272 5.531667 33 H 3.148315 1.079842 2.883101 4.049066 4.420981 34 H 5.199404 5.468771 4.173129 2.767750 2.221615 35 H 7.550241 6.961065 6.335665 5.358981 3.802494 36 H 5.990908 4.920183 2.755597 2.180561 2.208130 37 H 9.262751 9.314584 7.004136 5.731684 5.879486 38 H 11.217458 11.002320 8.604422 7.405422 7.370669 39 H 13.435948 13.014333 10.604744 9.483079 9.309723 40 H 12.417722 11.380673 9.210491 8.390045 7.932100 41 H 9.948837 8.986723 6.786655 5.913579 5.501569 42 H 4.146601 2.668468 1.085590 2.172690 2.892508 43 H 3.888875 3.185798 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635575 2.647831 22 C 3.126719 4.172560 4.688119 4.609439 3.885940 23 C 4.788984 5.656707 6.388797 6.668644 6.161769 24 C 4.881492 5.633265 6.062116 6.221285 5.788946 25 C 6.133646 6.713276 6.954210 7.133637 6.847716 26 C 7.192513 7.748818 8.099819 8.398718 8.144032 27 C 8.398777 8.854435 9.072024 9.367117 9.201459 28 C 8.691155 9.058944 9.053572 9.246732 9.154676 29 C 7.844315 8.196990 8.049652 8.119213 8.028297 30 C 6.538638 6.990741 6.940368 6.985991 6.796476 31 C 10.052828 10.349834 10.260934 10.456583 10.431960 32 H 5.707289 6.396436 7.105496 6.703238 5.843653 33 H 5.499253 6.099110 5.993762 4.899134 3.900062 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376971 3.700228 2.720747 37 H 5.620604 6.437064 7.257034 7.639038 7.172957 38 H 7.232941 7.853140 8.386891 8.761636 8.454680 39 H 9.252333 9.702860 9.991380 10.350674 10.192285 40 H 8.343445 8.616070 8.291168 8.269891 8.245907 41 H 5.998919 6.436964 6.242986 6.144015 5.941672 42 H 4.295639 5.226572 5.241830 4.225632 2.928674 43 H 4.685114 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540080 1.474534 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280594 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472913 5.509850 4.953687 3.761356 2.419432 30 C 5.114794 4.125739 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625726 5.704826 4.230439 32 H 6.346464 7.349427 9.047314 9.483745 10.918717 33 H 5.014464 6.460422 8.787087 8.611537 9.788022 34 H 2.965861 3.099623 4.347832 4.738503 6.080126 35 H 4.882070 5.318202 6.780130 6.366880 7.077227 36 H 1.084846 2.122314 4.471730 3.899890 4.927739 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306635 4.853570 2.728391 2.737251 2.159563 39 H 8.227491 6.870789 5.070038 4.651818 3.402507 40 H 6.926181 6.141512 5.894714 4.628747 3.402129 41 H 4.449032 3.719560 4.034855 2.670156 2.141784 42 H 2.762320 4.151344 6.480840 6.206921 7.346633 43 H 3.051539 4.062906 6.029332 6.066408 7.330793 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931968 13.254924 13.654642 12.787389 11.411860 33 H 11.073939 12.193853 12.177025 11.026333 9.779110 34 H 6.997214 8.275391 8.737824 8.029948 6.705483 35 H 8.162060 9.020648 8.931276 7.955839 6.972223 36 H 6.257563 7.314517 7.289795 6.190084 4.902496 37 H 2.915355 4.251228 5.292357 5.314227 4.314692 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624331 9.729936 9.737913 8.631967 7.368860 43 H 8.451787 9.652904 9.877449 8.943505 7.634815 31 32 33 34 35 31 C 0.000000 32 H 15.066863 0.000000 33 H 13.464035 4.163097 0.000000 34 H 10.130255 5.620921 6.059284 0.000000 35 H 10.053591 8.144768 6.989122 4.186854 0.000000 36 H 8.603518 6.919804 4.897450 3.974545 5.127155 37 H 6.632547 9.730291 9.760059 5.053162 7.592922 38 H 4.580538 11.775565 11.293643 6.877980 8.504146 39 H 2.671744 14.059966 13.175720 9.049484 9.917575 40 H 2.673083 13.269103 11.201503 8.647844 8.139810 41 H 4.596757 10.792081 8.889400 6.311595 6.322217 42 H 11.039104 5.196735 2.577365 4.781785 6.217930 43 H 11.230185 4.791362 3.556570 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621731 2.248046 0.000000 39 H 8.318572 4.700131 2.453234 0.000000 40 H 6.499422 6.335962 4.949131 4.294179 0.000000 41 H 4.083115 4.785246 4.287364 4.948671 2.478736 42 H 2.504246 7.485123 8.874420 10.706421 8.879172 43 H 3.185300 6.905718 8.515534 10.536053 9.359197 41 42 43 41 H 0.000000 42 H 6.531282 0.000000 43 H 6.982039 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185739 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3573230845 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000006 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1688 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2111. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2269 211. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 3 cycles NFock= 3 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 -0.000000808 0.000000103 -0.000000258 2 9 0.000000417 0.000001426 -0.000000210 3 9 0.000000905 -0.000000279 0.000000353 4 8 -0.000000467 -0.000000210 -0.000000162 5 1 -0.000000512 -0.000000075 -0.000000032 6 7 0.000000478 -0.000000440 0.000000286 7 7 -0.000000299 -0.000000379 0.000000057 8 7 0.000000191 -0.000000564 0.000000066 9 7 -0.000000170 -0.000000088 -0.000000016 10 7 -0.000000103 0.000000004 -0.000000103 11 6 -0.000000021 -0.000000303 0.000000087 12 6 0.000000511 -0.000000685 0.000000293 13 6 0.000000139 -0.000000674 0.000000204 14 6 -0.000000052 -0.000000416 0.000000064 15 6 0.000000399 0.000000329 0.000000072 16 6 0.000000140 0.000000562 -0.000000108 17 6 0.000000324 0.000000991 -0.000000140 18 6 0.000001057 0.000000914 0.000000051 19 6 0.000001241 0.000000349 0.000000235 20 6 0.000000675 0.000000245 0.000000128 21 6 0.000000085 -0.000000217 0.000000163 22 6 -0.000000247 -0.000000079 -0.000000059 23 6 -0.000000817 0.000000210 -0.000000270 24 6 -0.000000496 0.000000020 -0.000000178 25 6 -0.000000389 0.000000049 -0.000000126 26 6 -0.000000698 0.000000164 -0.000000291 27 6 -0.000000657 0.000000062 -0.000000236 28 6 -0.000000240 -0.000000012 -0.000000142 29 6 0.000000108 -0.000000007 -0.000000028 30 6 -0.000000003 -0.000000138 -0.000000022 31 6 -0.000000217 0.000000126 0.000000175 32 1 -0.000000228 -0.000000159 -0.000000038 33 1 0.000000816 -0.000000864 0.000000428 34 1 -0.000000193 0.000000599 -0.000000209 35 1 0.000001105 0.000001171 0.000000067 36 1 0.000000303 -0.000000458 0.000000189 37 1 -0.000001158 0.000000314 -0.000000430 38 1 -0.000001038 0.000000276 -0.000000359 39 1 -0.000000909 0.000000261 -0.000000305 40 1 0.000000379 -0.000000172 0.000000170 41 1 0.000000241 -0.000000178 0.000000119 42 1 0.000000409 -0.000000808 0.000000327 43 1 -0.000000199 -0.000000972 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001426 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000067 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 66 DE= 8.19D-12 DEPred=-9.44D-12 R=-8.67D-01 Trust test=-8.67D-01 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00110 0.00194 0.00295 0.00754 0.01132 Eigenvalues --- 0.01323 0.01536 0.01577 0.01666 0.01819 Eigenvalues --- 0.01907 0.01943 0.01993 0.02102 0.02112 Eigenvalues --- 0.02124 0.02171 0.02197 0.02207 0.02224 Eigenvalues --- 0.02233 0.02243 0.02312 0.02387 0.02454 Eigenvalues --- 0.02471 0.02539 0.02570 0.02615 0.02683 Eigenvalues --- 0.02842 0.03722 0.04269 0.05169 0.05705 Eigenvalues --- 0.05810 0.05880 0.06572 0.06630 0.07478 Eigenvalues --- 0.08204 0.08531 0.09288 0.10493 0.12274 Eigenvalues --- 0.13062 0.14246 0.15791 0.15917 0.15988 Eigenvalues --- 0.16000 0.16001 0.16009 0.16024 0.16091 Eigenvalues --- 0.16795 0.17858 0.18695 0.19698 0.20997 Eigenvalues --- 0.21991 0.22460 0.22823 0.22920 0.23834 Eigenvalues --- 0.23904 0.24232 0.24349 0.24512 0.24996 Eigenvalues --- 0.25164 0.25792 0.25896 0.26755 0.28080 Eigenvalues --- 0.29079 0.29799 0.30809 0.31827 0.32666 Eigenvalues --- 0.33282 0.34209 0.34377 0.34998 0.35092 Eigenvalues --- 0.35221 0.35345 0.35367 0.35438 0.35469 Eigenvalues --- 0.35491 0.35634 0.35641 0.35738 0.35884 Eigenvalues --- 0.36104 0.36246 0.36723 0.41483 0.42710 Eigenvalues --- 0.43007 0.43287 0.44152 0.46119 0.46668 Eigenvalues --- 0.46909 0.48146 0.48422 0.49013 0.49624 Eigenvalues --- 0.50207 0.51324 0.51895 0.53133 0.53764 Eigenvalues --- 0.54544 0.56389 0.57243 0.58917 0.60638 Eigenvalues --- 0.64927 0.67749 1.33543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.13746386D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23366 0.76634 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 -0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 -0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 0.00000 2.49343 R9 2.56077 0.00000 -0.00000 0.00000 0.00000 2.56077 R10 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 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0.00141 D92 -3.13792 0.00000 0.00000 0.00000 0.00000 -3.13792 D93 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D94 -0.00055 0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D95 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D96 3.14116 0.00000 -0.00000 -0.00000 -0.00000 3.14116 D97 -0.00097 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D98 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D99 3.13840 0.00000 -0.00000 -0.00000 -0.00000 3.13839 D100 -0.00201 -0.00000 -0.00000 -0.00000 -0.00000 -0.00201 D101 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 -0.00000 -0.00000 0.00000 0.00000 -3.14078 D103 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D104 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D105 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D106 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D107 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14109 -0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.972931D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681372 5.296134 7.291141 2 9 0 -1.137530 7.905019 3.756138 3 9 0 3.818364 9.714339 3.895163 4 8 0 3.133397 5.687220 4.876694 5 1 0 3.391150 5.429055 3.965716 6 7 0 5.358891 7.366261 0.981251 7 7 0 4.540807 5.973086 2.545044 8 7 0 5.011682 7.104859 3.122680 9 7 0 2.004546 7.550153 8.468184 10 7 0 -0.402240 9.353916 15.460034 11 6 0 4.769145 6.181537 1.262314 12 6 0 5.489054 7.920795 2.171434 13 6 0 4.924411 7.275533 4.563121 14 6 0 3.515676 7.001725 5.052188 15 6 0 2.372613 8.051832 4.905975 16 6 0 1.032755 7.532439 4.538638 17 6 0 0.076645 8.366358 4.096376 18 6 0 0.271835 9.798996 4.214816 19 6 0 1.548651 10.216411 4.189293 20 6 0 2.585986 9.405631 4.365752 21 6 0 3.013394 7.630609 6.283466 22 6 0 2.262693 6.939590 7.351494 23 6 0 1.047643 5.496001 8.873045 24 6 0 1.313247 6.747718 9.348476 25 6 0 0.937736 7.291094 10.666803 26 6 0 0.270466 6.511196 11.617374 27 6 0 -0.076394 7.036773 12.849104 28 6 0 0.242486 8.363437 13.153810 29 6 0 0.909748 9.151779 12.212996 30 6 0 1.251837 8.616336 10.983081 31 6 0 -0.114386 8.912074 14.430056 32 1 0 4.500581 5.453283 0.510672 33 1 0 5.907922 8.892245 2.387984 34 1 0 0.829463 6.475479 4.642596 35 1 0 -0.577655 10.416234 4.500414 36 1 0 3.614109 8.436802 6.691003 37 1 0 0.524779 4.685887 9.358421 38 1 0 0.017894 5.479849 11.399600 39 1 0 -0.593078 6.424997 13.579454 40 1 0 1.156640 10.180302 12.449788 41 1 0 1.768576 9.220223 10.247990 42 1 0 5.254252 8.281116 4.805017 43 1 0 5.585838 6.551672 5.046406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220032 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844447 4.941163 4.201223 0.000000 5 H 3.741585 5.165584 4.307105 0.981309 0.000000 6 N 7.591066 7.084755 4.046922 4.790249 4.065932 7 N 5.582121 6.119038 4.042489 2.738452 1.906827 8 N 5.633694 6.233325 2.971553 2.934999 2.478942 9 N 2.563294 5.674676 5.374584 4.200431 5.166619 10 N 9.356167 11.816139 12.316236 11.745317 12.724532 11 C 6.831181 6.639153 4.507391 3.997970 3.126256 12 C 6.899180 6.813454 2.996539 4.225685 3.718793 13 C 4.677330 6.147732 2.759943 2.414291 2.473311 14 C 3.359557 4.914062 2.964558 1.380167 1.915521 15 C 3.709543 3.696591 2.424019 2.484158 2.966558 16 C 3.605279 2.336933 3.596439 2.816347 3.211618 17 C 4.712532 1.342690 3.982211 4.138890 4.430662 18 C 5.632614 2.404963 3.561912 5.053051 5.374808 19 C 5.817921 3.570116 2.343115 4.847424 5.134547 20 C 5.124860 4.060547 1.354810 3.793060 4.076944 21 C 2.870447 4.867531 3.270153 2.402118 3.218929 22 C 1.744284 5.041840 4.697400 2.907093 3.875387 23 C 1.715803 6.063092 7.088765 4.511957 5.438602 24 C 2.544649 6.214490 6.694407 4.943119 5.918670 25 C 3.990984 7.241610 7.747596 6.396772 7.375025 26 C 4.709917 8.107048 9.081864 7.369672 8.334121 27 C 6.083627 9.195753 10.124800 8.699618 9.670739 28 C 6.771235 9.509512 10.016705 9.166796 10.146219 29 C 6.299688 8.790006 8.829659 8.412438 9.382626 30 C 4.983840 7.644851 7.617825 7.029078 7.998677 31 C 8.201456 10.770028 11.273604 10.593135 11.572494 32 H 7.344889 6.952148 5.484232 4.581056 3.628877 33 H 7.405180 7.244644 2.704382 4.915675 4.562572 34 H 3.021820 2.588137 4.470169 2.446276 2.848756 35 H 6.253542 2.678359 4.492657 6.023045 6.396035 36 H 3.736233 5.610196 3.080673 3.329115 4.064904 37 H 2.446171 6.671705 8.122821 5.281423 6.152207 38 H 4.436254 8.101787 9.417594 7.231712 8.163582 39 H 6.781618 9.949092 11.138496 9.495734 10.454183 40 H 7.123348 9.274679 8.971260 9.024805 9.977318 41 H 4.914167 7.233212 6.693594 6.572341 7.514831 42 H 5.277916 6.488179 2.223452 3.351338 3.508537 43 H 4.675475 6.978540 3.801551 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633502 6.149436 0.000000 10 N 15.709124 14.235895 13.659397 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439639 12 C 1.319465 2.198255 1.341084 7.206124 14.606439 13 C 3.609266 2.432315 1.453140 4.883701 12.305917 14 C 4.483622 2.897372 2.443701 3.775356 11.366887 15 C 4.979088 3.820503 3.322887 3.616143 10.990151 16 C 5.603398 4.325787 4.244953 4.047966 11.164851 17 C 6.213399 5.297465 5.185948 4.847236 11.416538 18 C 6.500176 5.970750 5.560332 5.113777 11.274192 19 C 5.738713 5.446317 4.776192 5.062181 11.470810 20 C 4.827306 4.349559 3.566901 4.539914 11.489790 21 C 5.803854 4.365338 3.776259 2.407746 9.942120 22 C 7.095667 5.406098 5.046495 1.298624 8.870134 23 C 9.185050 7.243853 7.167198 2.301982 7.770077 24 C 9.314520 7.569933 7.250276 1.377211 6.861947 25 C 10.647168 8.982329 8.575867 2.457462 5.387564 26 C 11.821604 10.041541 9.746352 3.742174 4.826969 27 C 13.057443 11.341236 10.977088 4.877123 3.506036 28 C 13.241720 11.693385 11.178229 5.071625 2.591407 29 C 12.212087 10.805461 10.180844 4.217512 3.507909 30 C 10.884263 9.434223 8.843466 2.833377 4.829400 31 C 14.601941 13.098168 12.545890 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130205 7.348904 14.522734 34 H 5.891915 4.292575 4.494132 4.143774 11.261415 35 H 7.545159 7.054338 6.641087 5.534020 11.012382 36 H 6.065607 4.910972 4.057118 2.556406 9.688554 37 H 10.036435 8.012956 8.054079 3.344586 7.738187 38 H 11.858617 9.955059 9.802346 4.101969 5.627791 39 H 13.965194 12.178638 11.883588 5.842835 3.485909 40 H 12.534157 11.280834 10.550575 4.846628 3.489213 41 H 10.109402 8.807074 8.109411 2.452045 5.647629 42 H 3.933077 3.308094 2.067046 4.951130 12.110995 43 H 4.152173 2.771942 2.082400 5.052839 12.335044 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075173 3.610769 1.516144 0.000000 15 C 4.745274 4.148142 2.689212 1.559068 0.000000 16 C 5.149742 5.060937 3.900204 2.590422 1.483215 17 C 5.901263 5.761779 4.990850 3.821352 2.454760 18 C 6.482984 5.909520 5.304305 4.364450 2.818431 19 C 5.934559 4.986821 4.492690 3.866262 2.424448 20 C 4.979186 3.930340 3.169306 2.667261 1.473139 21 C 5.513115 4.808524 2.595698 1.470995 1.576550 22 C 6.628352 6.181034 3.869447 2.619281 2.688815 23 C 8.499574 8.397461 6.063952 4.791382 4.901578 24 C 8.811912 8.385905 6.018198 4.834594 4.749609 25 C 10.215440 9.658276 7.290319 6.184933 5.985377 26 C 11.294868 10.883309 8.485628 7.339868 7.199685 27 C 12.588263 12.073456 9.681041 8.584642 8.373845 28 C 12.909647 12.179285 9.843977 8.843319 8.524161 29 C 11.984770 11.104879 8.840724 7.917750 7.532757 30 C 10.620405 9.802189 7.516743 6.550375 6.205322 31 C 14.307136 13.514991 11.199292 10.235780 9.880957 32 H 1.080485 3.134299 4.463471 4.898274 5.531672 33 H 3.148315 1.079842 2.883101 4.049061 4.420970 34 H 5.199404 5.468764 4.173129 2.767750 2.221615 35 H 7.550246 6.961057 6.335666 5.358981 3.802494 36 H 5.990909 4.920181 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004136 5.731685 5.879486 38 H 11.217456 11.002312 8.604408 7.405419 7.370684 39 H 13.435946 13.014326 10.604733 9.483077 9.309735 40 H 12.417725 11.380674 9.210499 8.390047 7.932093 41 H 9.948839 8.986725 6.786667 5.913582 5.501557 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185801 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755341 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061694 3.635575 2.647830 22 C 3.126720 4.172561 4.688120 4.609439 3.885940 23 C 4.788986 5.656709 6.388798 6.668644 6.161769 24 C 4.881496 5.633270 6.062120 6.221287 5.788947 25 C 6.133652 6.713284 6.954216 7.133641 6.847717 26 C 7.192533 7.748845 8.099845 8.398736 8.144041 27 C 8.398794 8.854460 9.072048 9.367134 9.201468 28 C 8.691161 9.058952 9.053579 9.246737 9.154677 29 C 7.844309 8.196980 8.049640 8.119203 8.028291 30 C 6.538630 6.990727 6.940352 6.985978 6.796468 31 C 10.052835 10.349843 10.260942 10.456587 10.431962 32 H 5.707295 6.396444 7.105505 6.703248 5.843661 33 H 5.499240 6.099095 5.993747 4.899120 3.900050 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387562 4.376970 3.700227 2.720746 37 H 5.620605 6.437065 7.257033 7.639037 7.172956 38 H 7.232971 7.853182 8.386933 8.761665 8.454696 39 H 9.252358 9.702896 9.991416 10.350698 10.192298 40 H 8.343430 8.616048 8.291142 8.269870 8.245895 41 H 5.998897 6.436931 6.242948 6.143987 5.941655 42 H 4.295639 5.226572 5.241830 4.225631 2.928674 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472914 5.509850 4.953686 3.761356 2.419432 30 C 5.114794 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625726 5.704826 4.230439 32 H 6.346466 7.349428 9.047314 9.483746 10.918718 33 H 5.014459 6.460417 8.787082 8.611532 9.788017 34 H 2.965862 3.099625 4.347836 4.738508 6.080133 35 H 4.882070 5.318203 6.780132 6.366885 7.077235 36 H 1.084846 2.122314 4.471730 3.899889 4.927738 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853570 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926182 6.141512 5.894714 4.628747 3.402129 41 H 4.449034 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480840 6.206919 7.346631 43 H 3.051539 4.062906 6.029331 6.066406 7.330789 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654644 12.787390 11.411862 33 H 11.073931 12.193845 12.177020 11.026331 9.779108 34 H 6.997234 8.275409 8.737831 8.029943 6.705476 35 H 8.162092 9.020678 8.931285 7.955824 6.972204 36 H 6.257558 7.314513 7.289794 6.190086 4.902499 37 H 2.915355 4.251228 5.292357 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624323 9.729928 9.737911 8.631971 7.368865 43 H 8.451771 9.652890 9.877444 8.943511 7.634823 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464030 4.163096 0.000000 34 H 10.130263 5.620924 6.059273 0.000000 35 H 10.053601 8.144778 6.989107 4.186854 0.000000 36 H 8.603517 6.919806 4.897446 3.974546 5.127154 37 H 6.632547 9.730291 9.760055 5.053164 7.592922 38 H 4.580538 11.775566 11.293632 6.878010 8.504196 39 H 2.671745 14.059967 13.175710 9.049509 9.917620 40 H 2.673083 13.269105 11.201504 8.647832 8.139778 41 H 4.596757 10.792083 8.889402 6.311577 6.322173 42 H 11.039102 5.196736 2.577365 4.781785 6.217929 43 H 11.230180 4.791359 3.556575 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621724 2.248048 0.000000 39 H 8.318566 4.700131 2.453234 0.000000 40 H 6.499427 6.335961 4.949131 4.294179 0.000000 41 H 4.083124 4.785245 4.287364 4.948671 2.478736 42 H 2.504247 7.485124 8.874406 10.706409 8.879181 43 H 3.185299 6.905719 8.515509 10.536032 9.359211 41 42 43 41 H 0.000000 42 H 6.531295 0.000000 43 H 6.982058 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185736 0.0636831 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571871317 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000034 0.000025 -0.000016 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1500. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2082 300. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1500. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2516 1749. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000773 0.000000131 -0.000000272 2 9 0.000000372 0.000001418 -0.000000237 3 9 0.000000990 -0.000000235 0.000000330 4 8 -0.000000459 -0.000000091 -0.000000075 5 1 -0.000000461 -0.000000136 -0.000000169 6 7 0.000000388 -0.000000556 0.000000251 7 7 -0.000000201 -0.000000335 0.000000039 8 7 0.000000092 -0.000000648 0.000000246 9 7 -0.000000146 -0.000000110 -0.000000026 10 7 -0.000000126 0.000000057 0.000000035 11 6 0.000000048 -0.000000264 0.000000018 12 6 0.000000512 -0.000000646 0.000000258 13 6 0.000000087 -0.000000684 0.000000215 14 6 -0.000000081 -0.000000340 0.000000106 15 6 0.000000293 0.000000149 0.000000164 16 6 0.000000211 0.000000583 -0.000000112 17 6 0.000000512 0.000000993 -0.000000096 18 6 0.000000955 0.000000918 0.000000071 19 6 0.000001023 0.000000441 0.000000218 20 6 0.000000817 0.000000103 0.000000164 21 6 0.000000065 -0.000000185 -0.000000031 22 6 -0.000000247 -0.000000089 -0.000000022 23 6 -0.000000848 0.000000161 -0.000000250 24 6 -0.000000490 0.000000063 -0.000000170 25 6 -0.000000395 0.000000026 -0.000000130 26 6 -0.000000748 0.000000179 -0.000000257 27 6 -0.000000669 0.000000107 -0.000000268 28 6 -0.000000231 0.000000041 -0.000000110 29 6 0.000000120 -0.000000103 0.000000012 30 6 0.000000029 -0.000000082 0.000000026 31 6 -0.000000163 0.000000023 -0.000000052 32 1 -0.000000213 -0.000000154 -0.000000011 33 1 0.000000808 -0.000000801 0.000000427 34 1 -0.000000199 0.000000680 -0.000000206 35 1 0.000001157 0.000001140 0.000000042 36 1 0.000000293 -0.000000478 0.000000211 37 1 -0.000001175 0.000000317 -0.000000421 38 1 -0.000001085 0.000000294 -0.000000387 39 1 -0.000000946 0.000000276 -0.000000326 40 1 0.000000419 -0.000000194 0.000000181 41 1 0.000000269 -0.000000201 0.000000135 42 1 0.000000410 -0.000000823 0.000000313 43 1 -0.000000213 -0.000000948 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001418 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000019 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 67 DE= -1.77D-11 DEPred=-1.97D-11 R= 8.99D-01 Trust test= 8.99D-01 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00062 0.00261 0.00330 0.00784 0.01095 Eigenvalues --- 0.01321 0.01546 0.01615 0.01681 0.01819 Eigenvalues --- 0.01908 0.01946 0.01995 0.02101 0.02112 Eigenvalues --- 0.02125 0.02171 0.02199 0.02208 0.02224 Eigenvalues --- 0.02233 0.02243 0.02264 0.02394 0.02461 Eigenvalues --- 0.02500 0.02541 0.02569 0.02619 0.02681 Eigenvalues --- 0.02832 0.03754 0.04339 0.05210 0.05705 Eigenvalues --- 0.05810 0.05886 0.06587 0.06629 0.07475 Eigenvalues --- 0.08227 0.08536 0.09275 0.10454 0.12412 Eigenvalues --- 0.13125 0.13972 0.15786 0.15926 0.15988 Eigenvalues --- 0.15999 0.16001 0.16009 0.16027 0.16088 Eigenvalues --- 0.16738 0.17895 0.18749 0.19694 0.21013 Eigenvalues --- 0.22007 0.22467 0.22802 0.22931 0.23843 Eigenvalues --- 0.23935 0.24241 0.24356 0.24532 0.24997 Eigenvalues --- 0.25134 0.25684 0.25877 0.26915 0.28120 Eigenvalues --- 0.29008 0.29778 0.30821 0.31811 0.32697 Eigenvalues --- 0.33270 0.34168 0.34375 0.34995 0.35094 Eigenvalues --- 0.35176 0.35337 0.35367 0.35434 0.35470 Eigenvalues --- 0.35495 0.35632 0.35638 0.35750 0.35879 Eigenvalues --- 0.36103 0.36246 0.36726 0.41531 0.42729 Eigenvalues --- 0.42928 0.43455 0.44471 0.46120 0.46722 Eigenvalues --- 0.46911 0.48222 0.48477 0.49094 0.49635 Eigenvalues --- 0.50067 0.51405 0.51827 0.53173 0.53840 Eigenvalues --- 0.54577 0.56417 0.57147 0.58904 0.60580 Eigenvalues --- 0.64926 0.67820 1.33746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.99682781D-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: 0.78900 0.21100 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 0.00000 0.00000 2.53732 R4 2.56022 0.00000 -0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 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-0.00000 0.00000 -0.00000 -0.00000 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 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=-8.914428D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681387 5.296129 7.291147 2 9 0 -1.137531 7.905017 3.756150 3 9 0 3.818364 9.714337 3.895160 4 8 0 3.133398 5.687219 4.876694 5 1 0 3.391145 5.429057 3.965713 6 7 0 5.358893 7.366262 0.981247 7 7 0 4.540792 5.973094 2.545037 8 7 0 5.011679 7.104860 3.122676 9 7 0 2.004550 7.550153 8.468185 10 7 0 -0.402256 9.353921 15.460027 11 6 0 4.769133 6.181545 1.262308 12 6 0 5.489062 7.920793 2.171432 13 6 0 4.924412 7.275532 4.563118 14 6 0 3.515678 7.001724 5.052188 15 6 0 2.372615 8.051831 4.905978 16 6 0 1.032755 7.532437 4.538644 17 6 0 0.076645 8.366357 4.096384 18 6 0 0.271835 9.798995 4.214822 19 6 0 1.548651 10.216409 4.189295 20 6 0 2.585987 9.405629 4.365753 21 6 0 3.013399 7.630608 6.283467 22 6 0 2.262700 6.939588 7.351496 23 6 0 1.047656 5.495996 8.873050 24 6 0 1.313253 6.747716 9.348478 25 6 0 0.937738 7.291094 10.666803 26 6 0 0.270463 6.511197 11.617372 27 6 0 -0.076402 7.036775 12.849100 28 6 0 0.242479 8.363440 13.153806 29 6 0 0.909747 9.151780 12.212995 30 6 0 1.251839 8.616335 10.983081 31 6 0 -0.114398 8.912078 14.430051 32 1 0 4.500560 5.453296 0.510664 33 1 0 5.907941 8.892237 2.387984 34 1 0 0.829463 6.475478 4.642605 35 1 0 -0.577653 10.416233 4.500421 36 1 0 3.614115 8.436801 6.691003 37 1 0 0.524795 4.685881 9.358427 38 1 0 0.017888 5.479851 11.399597 39 1 0 -0.593090 6.425002 13.579449 40 1 0 1.156638 10.180303 12.449787 41 1 0 1.768582 9.220221 10.247992 42 1 0 5.254254 8.281115 4.805014 43 1 0 5.585840 6.551670 5.046399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220039 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844445 4.941163 4.201223 0.000000 5 H 3.741584 5.165578 4.307101 0.981309 0.000000 6 N 7.591069 7.084763 4.046921 4.790253 4.065936 7 N 5.582118 6.119025 4.042479 2.738450 1.906826 8 N 5.633693 6.233323 2.971549 2.935000 2.478943 9 N 2.563294 5.674669 5.374586 4.200431 5.166618 10 N 9.356167 11.816121 12.316237 11.745318 12.724532 11 C 6.831181 6.639147 4.507382 3.997971 3.126258 12 C 6.899183 6.813465 2.996543 4.225689 3.718796 13 C 4.677327 6.147731 2.759942 2.414291 2.473312 14 C 3.359555 4.914062 2.964558 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484158 2.966555 16 C 3.605283 2.336933 3.596439 2.816347 3.211613 17 C 4.712537 1.342690 3.982211 4.138890 4.430656 18 C 5.632621 2.404963 3.561912 5.053051 5.374803 19 C 5.817926 3.570116 2.343115 4.847423 5.134541 20 C 5.124863 4.060547 1.354810 3.793059 4.076940 21 C 2.870447 4.867531 3.270154 2.402118 3.218929 22 C 1.744284 5.041839 4.697401 2.907093 3.875386 23 C 1.715803 6.063092 7.088767 4.511956 5.438601 24 C 2.544649 6.214485 6.694408 4.943119 5.918670 25 C 3.990984 7.241600 7.747597 6.396772 7.375025 26 C 4.709917 8.107033 9.081864 7.369672 8.334121 27 C 6.083627 9.195737 10.124800 8.699619 9.670739 28 C 6.771235 9.509497 10.016706 9.166796 10.146219 29 C 6.299688 8.789994 8.829661 8.412439 9.382626 30 C 4.983840 7.644841 7.617827 7.029079 7.998677 31 C 8.201456 10.770011 11.273605 10.593135 11.572495 32 H 7.344889 6.952136 5.484221 4.581056 3.628878 33 H 7.405184 7.244664 2.704396 4.915680 4.562577 34 H 3.021823 2.588137 4.470169 2.446276 2.848753 35 H 6.253550 2.678360 4.492657 6.023045 6.396030 36 H 3.736232 5.610196 3.080675 3.329115 4.064904 37 H 2.446171 6.671707 8.122823 5.281422 6.152206 38 H 4.436254 8.101772 9.417594 7.231712 8.163582 39 H 6.781618 9.949073 11.138497 9.495734 10.454183 40 H 7.123348 9.274668 8.971263 9.024806 9.977318 41 H 4.914167 7.233207 6.693597 6.572342 7.514830 42 H 5.277914 6.488180 2.223453 3.351337 3.508538 43 H 4.675470 6.978539 3.801551 2.605867 2.691622 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206075 6.633500 6.149437 0.000000 10 N 15.709128 14.235894 13.659400 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439639 12 C 1.319465 2.198255 1.341084 7.206128 14.606445 13 C 3.609266 2.432316 1.453140 4.883703 12.305922 14 C 4.483625 2.897369 2.443701 3.775356 11.366888 15 C 4.979093 3.820495 3.322887 3.616140 10.990146 16 C 5.603406 4.325777 4.244952 4.047960 11.164841 17 C 6.213406 5.297452 5.185947 4.847231 11.416524 18 C 6.500181 5.970736 5.560330 5.113774 11.274180 19 C 5.738715 5.446303 4.776188 5.062179 11.470803 20 C 4.827308 4.349548 3.566898 4.539913 11.489787 21 C 5.803857 4.365334 3.776259 2.407746 9.942121 22 C 7.095670 5.406095 5.046495 1.298624 8.870134 23 C 9.185054 7.243851 7.167197 2.301982 7.770077 24 C 9.314523 7.569931 7.250276 1.377211 6.861947 25 C 10.647171 8.982327 8.575869 2.457462 5.387564 26 C 11.821607 10.041540 9.746354 3.742174 4.826969 27 C 13.057447 11.341235 10.977090 4.877123 3.506036 28 C 13.241724 11.693384 11.178231 5.071625 2.591408 29 C 12.212090 10.805459 10.180846 4.217512 3.507910 30 C 10.884266 9.434221 8.843467 2.833377 4.829401 31 C 14.601944 13.098167 12.545893 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599361 16.209132 33 H 2.146849 3.227252 2.130206 7.348911 14.522742 34 H 5.891924 4.292568 4.494133 4.143768 11.261403 35 H 7.545163 7.054325 6.641085 5.534016 11.012367 36 H 6.065609 4.910969 4.057118 2.556407 9.688557 37 H 10.036438 8.012954 8.054078 3.344586 7.738188 38 H 11.858621 9.955058 9.802348 4.101969 5.627791 39 H 13.965198 12.178637 11.883591 5.842835 3.485909 40 H 12.534160 11.280832 10.550577 4.846628 3.489213 41 H 10.109405 8.807071 8.109412 2.452045 5.647630 42 H 3.933077 3.308093 2.067046 4.951131 12.111000 43 H 4.152171 2.771947 2.082400 5.052843 12.335053 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075173 3.610774 1.516144 0.000000 15 C 4.745271 4.148150 2.689212 1.559068 0.000000 16 C 5.149738 5.060946 3.900204 2.590422 1.483216 17 C 5.901257 5.761790 4.990850 3.821352 2.454761 18 C 6.482976 5.909529 5.304304 4.364450 2.818431 19 C 5.934550 4.986829 4.492690 3.866262 2.424448 20 C 4.979178 3.930347 3.169305 2.667261 1.473139 21 C 5.513114 4.808528 2.595698 1.470995 1.576550 22 C 6.628352 6.181038 3.869447 2.619280 2.688815 23 C 8.499574 8.397464 6.063951 4.791381 4.901578 24 C 8.811912 8.385909 6.018199 4.834594 4.749607 25 C 10.215440 9.658281 7.290321 6.184934 5.985374 26 C 11.294868 10.883313 8.485632 7.339868 7.199681 27 C 12.588263 12.073461 9.681045 8.584643 8.373841 28 C 12.909647 12.179290 9.843981 8.843320 8.524157 29 C 11.984770 11.104884 8.840728 7.917750 7.532753 30 C 10.620404 9.802193 7.516746 6.550376 6.205319 31 C 14.307136 13.514997 11.199297 10.235781 9.880952 32 H 1.080485 3.134299 4.463472 4.898272 5.531666 33 H 3.148315 1.079842 2.883101 4.049067 4.420984 34 H 5.199404 5.468774 4.173129 2.767750 2.221615 35 H 7.550238 6.961066 6.335665 5.358981 3.802494 36 H 5.990908 4.920184 2.755597 2.180561 2.208130 37 H 9.262751 9.314585 7.004135 5.731684 5.879486 38 H 11.217456 11.002316 8.604411 7.405419 7.370679 39 H 13.435947 13.014331 10.604737 9.483077 9.309730 40 H 12.417724 11.380679 9.210503 8.390047 7.932090 41 H 9.948838 8.986729 6.786669 5.913582 5.501555 42 H 4.146601 2.668467 1.085590 2.172690 2.892509 43 H 3.888875 3.185797 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635576 2.647831 22 C 3.126719 4.172561 4.688121 4.609440 3.885941 23 C 4.788986 5.656710 6.388801 6.668647 6.161771 24 C 4.881492 5.633266 6.062118 6.221287 5.788946 25 C 6.133645 6.713276 6.954211 7.133638 6.847716 26 C 7.192524 7.748835 8.099837 8.398731 8.144039 27 C 8.398784 8.854448 9.072038 9.367128 9.201465 28 C 8.691151 9.058941 9.053569 9.246731 9.154675 29 C 7.844301 8.196970 8.049633 8.119199 8.028289 30 C 6.538623 6.990720 6.940347 6.985976 6.796467 31 C 10.052825 10.349830 10.260931 10.456581 10.431959 32 H 5.707287 6.396432 7.105491 6.703234 5.843650 33 H 5.499257 6.099114 5.993766 4.899139 3.900067 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376972 3.700228 2.720747 37 H 5.620606 6.437067 7.257037 7.639041 7.172958 38 H 7.232962 7.853171 8.386923 8.761659 8.454693 39 H 9.252347 9.702882 9.991404 10.350691 10.192294 40 H 8.343423 8.616039 8.291135 8.269867 8.245894 41 H 5.998892 6.436927 6.242946 6.143987 5.941656 42 H 4.295640 5.226572 5.241830 4.225632 2.928674 43 H 4.685114 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472914 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625726 5.704826 4.230439 32 H 6.346463 7.349427 9.047313 9.483744 10.918716 33 H 5.014466 6.460423 8.787087 8.611539 9.788024 34 H 2.965861 3.099622 4.347833 4.738502 6.080124 35 H 4.882071 5.318204 6.780136 6.366883 7.077229 36 H 1.084846 2.122314 4.471730 3.899890 4.927740 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306634 4.853570 2.728392 2.737251 2.159563 39 H 8.227491 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141512 5.894714 4.628747 3.402129 41 H 4.449034 3.719560 4.034855 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206920 7.346633 43 H 3.051539 4.062906 6.029330 6.066408 7.330793 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931967 13.254923 13.654642 12.787388 11.411859 33 H 11.073938 12.193852 12.177028 11.026339 9.779115 34 H 6.997223 8.275397 8.737820 8.029934 6.705468 35 H 8.162082 9.020666 8.931274 7.955815 6.972199 36 H 6.257561 7.314516 7.289797 6.190089 4.902501 37 H 2.915355 4.251228 5.292357 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624326 9.729933 9.737915 8.631975 7.368868 43 H 8.451778 9.652898 9.877452 8.943518 7.634828 31 32 33 34 35 31 C 0.000000 32 H 15.066863 0.000000 33 H 13.464038 4.163096 0.000000 34 H 10.130251 5.620921 6.059288 0.000000 35 H 10.053588 8.144763 6.989127 4.186854 0.000000 36 H 8.603520 6.919804 4.897452 3.974545 5.127156 37 H 6.632547 9.730290 9.760059 5.053163 7.592927 38 H 4.580538 11.775565 11.293638 6.877999 8.504185 39 H 2.671745 14.059965 13.175718 9.049496 9.917606 40 H 2.673083 13.269102 11.201512 8.647824 8.139769 41 H 4.596757 10.792081 8.889409 6.311571 6.322170 42 H 11.039107 5.196735 2.577365 4.781785 6.217930 43 H 11.230189 4.791363 3.556568 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621726 2.248047 0.000000 39 H 8.318569 4.700131 2.453234 0.000000 40 H 6.499429 6.335961 4.949131 4.294179 0.000000 41 H 4.083125 4.785245 4.287364 4.948672 2.478736 42 H 2.504246 7.485122 8.874409 10.706414 8.879185 43 H 3.185300 6.905716 8.515515 10.536041 9.359217 41 42 43 41 H 0.000000 42 H 6.531297 0.000000 43 H 6.982062 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185740 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3573287537 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000015 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2106. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2233 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2106. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2478 2421. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000817 0.000000137 -0.000000255 2 9 0.000000383 0.000001421 -0.000000243 3 9 0.000000949 -0.000000273 0.000000357 4 8 -0.000000490 -0.000000116 -0.000000109 5 1 -0.000000469 -0.000000136 -0.000000107 6 7 0.000000350 -0.000000437 0.000000292 7 7 -0.000000065 -0.000000454 0.000000038 8 7 0.000000157 -0.000000518 0.000000169 9 7 -0.000000092 -0.000000097 -0.000000023 10 7 -0.000000101 0.000000050 0.000000050 11 6 -0.000000008 -0.000000367 0.000000073 12 6 0.000000437 -0.000000603 0.000000274 13 6 0.000000095 -0.000000702 0.000000167 14 6 -0.000000061 -0.000000269 0.000000034 15 6 0.000000334 0.000000164 0.000000037 16 6 0.000000185 0.000000605 -0.000000080 17 6 0.000000415 0.000000935 -0.000000107 18 6 0.000000958 0.000000910 0.000000040 19 6 0.000001196 0.000000421 0.000000228 20 6 0.000000765 0.000000136 0.000000224 21 6 0.000000070 -0.000000222 0.000000102 22 6 -0.000000269 -0.000000065 -0.000000077 23 6 -0.000000897 0.000000175 -0.000000330 24 6 -0.000000467 0.000000015 -0.000000135 25 6 -0.000000412 0.000000042 -0.000000129 26 6 -0.000000768 0.000000175 -0.000000209 27 6 -0.000000630 0.000000274 -0.000000201 28 6 -0.000000253 0.000000051 -0.000000034 29 6 0.000000035 -0.000000159 0.000000129 30 6 0.000000008 -0.000000043 0.000000067 31 6 -0.000000114 -0.000000072 -0.000000305 32 1 -0.000000164 -0.000000178 -0.000000016 33 1 0.000000765 -0.000000807 0.000000428 34 1 -0.000000186 0.000000659 -0.000000221 35 1 0.000001116 0.000001160 0.000000063 36 1 0.000000303 -0.000000468 0.000000196 37 1 -0.000001176 0.000000316 -0.000000415 38 1 -0.000001059 0.000000271 -0.000000380 39 1 -0.000000896 0.000000270 -0.000000353 40 1 0.000000411 -0.000000221 0.000000153 41 1 0.000000262 -0.000000186 0.000000110 42 1 0.000000403 -0.000000831 0.000000316 43 1 -0.000000201 -0.000000966 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001421 RMS 0.000000456 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 0.000000047 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 68 Trust test= 0.00D+00 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00072 0.00273 0.00423 0.00745 0.01099 Eigenvalues --- 0.01331 0.01538 0.01591 0.01680 0.01819 Eigenvalues --- 0.01901 0.01946 0.02000 0.02109 0.02113 Eigenvalues --- 0.02126 0.02171 0.02199 0.02207 0.02223 Eigenvalues --- 0.02229 0.02236 0.02248 0.02399 0.02460 Eigenvalues --- 0.02487 0.02541 0.02562 0.02623 0.02655 Eigenvalues --- 0.02867 0.03726 0.04219 0.05150 0.05702 Eigenvalues --- 0.05809 0.05880 0.06599 0.06621 0.07466 Eigenvalues --- 0.08228 0.08398 0.09279 0.10446 0.12371 Eigenvalues --- 0.13117 0.13971 0.15777 0.15879 0.15989 Eigenvalues --- 0.15999 0.16001 0.16009 0.16025 0.16090 Eigenvalues --- 0.16700 0.17881 0.18767 0.19674 0.21018 Eigenvalues --- 0.21989 0.22501 0.22826 0.22900 0.23824 Eigenvalues --- 0.23890 0.24230 0.24299 0.24521 0.25000 Eigenvalues --- 0.25173 0.25770 0.25903 0.26807 0.28119 Eigenvalues --- 0.28990 0.29765 0.30784 0.31823 0.32709 Eigenvalues --- 0.33240 0.34158 0.34371 0.34992 0.35084 Eigenvalues --- 0.35189 0.35331 0.35366 0.35432 0.35468 Eigenvalues --- 0.35498 0.35621 0.35638 0.35746 0.35880 Eigenvalues --- 0.36105 0.36247 0.36719 0.41454 0.42409 Eigenvalues --- 0.42780 0.42971 0.44565 0.46125 0.46717 Eigenvalues --- 0.46917 0.48121 0.48418 0.49012 0.49607 Eigenvalues --- 0.50137 0.51349 0.51811 0.53123 0.53828 Eigenvalues --- 0.54531 0.56373 0.57063 0.58894 0.60526 Eigenvalues --- 0.64912 0.67716 1.32876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-4.27808685D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.18681148D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 -0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 0.00000 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2.03991 -0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78647 0.00000 0.00000 0.00000 0.00000 2.78647 R37 2.64364 0.00000 0.00000 0.00000 0.00000 2.64364 R38 2.64221 0.00000 0.00000 0.00000 0.00000 2.64221 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R41 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R44 2.71040 -0.00000 0.00000 -0.00000 -0.00000 2.71040 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R47 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A1 1.55224 0.00000 0.00000 0.00000 0.00000 1.55224 A2 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A3 1.79634 0.00000 0.00000 0.00000 0.00000 1.79634 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.90655 0.00000 0.00000 0.00000 0.00000 1.90655 A6 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A7 2.28237 0.00000 0.00000 0.00000 0.00000 2.28238 A8 1.95571 0.00000 0.00000 -0.00000 -0.00000 1.95571 A9 1.99955 -0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 0.00000 0.00000 -0.00000 -0.00000 2.15801 A11 2.12562 0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 -0.00000 0.00000 -0.00000 -0.00000 1.92730 A13 2.21085 0.00000 0.00000 0.00000 0.00000 2.21085 A14 2.14501 0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 0.00000 0.00000 -0.00000 -0.00000 1.93301 A16 1.88749 0.00000 0.00000 0.00000 0.00000 1.88749 A17 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A18 1.95813 -0.00000 0.00000 -0.00000 -0.00000 1.95813 A19 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A20 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A22 2.01142 0.00000 0.00000 -0.00000 -0.00000 2.01142 A23 2.00318 0.00000 0.00000 -0.00000 -0.00000 2.00318 A24 2.12862 -0.00000 0.00000 0.00000 0.00000 2.12862 A25 2.10606 -0.00000 0.00000 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-0.00000 -0.00092 D96 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D97 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13839 -0.00000 0.00000 -0.00001 -0.00001 3.13839 D100 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D101 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D103 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D104 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D105 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D106 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.951891D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681343 5.296142 7.291130 2 9 0 -1.137525 7.905050 3.756123 3 9 0 3.818380 9.714339 3.895169 4 8 0 3.133383 5.687221 4.876690 5 1 0 3.391143 5.429053 3.965714 6 7 0 5.358893 7.366249 0.981256 7 7 0 4.540817 5.973072 2.545050 8 7 0 5.011684 7.104847 3.122686 9 7 0 2.004541 7.550153 8.468183 10 7 0 -0.402226 9.353906 15.460043 11 6 0 4.769154 6.181522 1.262320 12 6 0 5.489052 7.920786 2.171439 13 6 0 4.924409 7.275524 4.563126 14 6 0 3.515670 7.001724 5.052188 15 6 0 2.372615 8.051838 4.905973 16 6 0 1.032754 7.532454 4.538630 17 6 0 0.076652 8.366381 4.096366 18 6 0 0.271850 9.799017 4.214810 19 6 0 1.548669 10.216424 4.189293 20 6 0 2.585999 9.405637 4.365754 21 6 0 3.013389 7.630608 6.283465 22 6 0 2.262681 6.939592 7.351490 23 6 0 1.047617 5.496008 8.873035 24 6 0 1.313236 6.747720 9.348472 25 6 0 0.937732 7.291093 10.666802 26 6 0 0.270518 6.511175 11.617397 27 6 0 -0.076338 7.036750 12.849129 28 6 0 0.242491 8.363431 13.153814 29 6 0 0.909700 9.151792 12.212978 30 6 0 1.251784 8.616351 10.983060 31 6 0 -0.114376 8.912066 14.430063 32 1 0 4.500595 5.453265 0.510679 33 1 0 5.907914 8.892238 2.387987 34 1 0 0.829455 6.475495 4.642586 35 1 0 -0.577637 10.416260 4.500406 36 1 0 3.614108 8.436796 6.691006 37 1 0 0.524740 4.685900 9.358406 38 1 0 0.017989 5.479814 11.399641 39 1 0 -0.592979 6.424960 13.579498 40 1 0 1.156553 10.180328 12.449754 41 1 0 1.768483 9.220252 10.247953 42 1 0 5.254255 8.281105 4.805022 43 1 0 5.585831 6.551659 5.046413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220028 0.000000 3 F 5.968244 5.277675 0.000000 4 O 2.844447 4.941163 4.201224 0.000000 5 H 3.741586 5.165590 4.307108 0.981309 0.000000 6 N 7.591062 7.084747 4.046925 4.790244 4.065927 7 N 5.582123 6.119052 4.042502 2.738453 1.906828 8 N 5.633695 6.233325 2.971557 2.934998 2.478939 9 N 2.563294 5.674684 5.374585 4.200431 5.166619 10 N 9.356166 11.816158 12.316238 11.745316 12.724532 11 C 6.831180 6.639160 4.507400 3.997968 3.126254 12 C 6.899177 6.813442 2.996535 4.225681 3.718788 13 C 4.677332 6.147731 2.759943 2.414291 2.473309 14 C 3.359557 4.914062 2.964558 1.380167 1.915522 15 C 3.709541 3.696591 2.424019 2.484158 2.966561 16 C 3.605276 2.336933 3.596439 2.816347 3.211623 17 C 4.712527 1.342690 3.982211 4.138890 4.430667 18 C 5.632610 2.404963 3.561912 5.053052 5.374814 19 C 5.817918 3.570115 2.343115 4.847424 5.134551 20 C 5.124858 4.060546 1.354810 3.793060 4.076948 21 C 2.870447 4.867532 3.270153 2.402118 3.218930 22 C 1.744284 5.041842 4.697400 2.907093 3.875388 23 C 1.715803 6.063095 7.088765 4.511957 5.438603 24 C 2.544649 6.214500 6.694407 4.943119 5.918671 25 C 3.990983 7.241624 7.747598 6.396771 7.375025 26 C 4.709917 8.107102 9.081871 7.369669 8.334119 27 C 6.083626 9.195804 10.124806 8.699616 9.670738 28 C 6.771235 9.509529 10.016707 9.166795 10.146219 29 C 6.299687 8.789988 8.829656 8.412440 9.382628 30 C 4.983840 7.644826 7.617821 7.029081 7.998679 31 C 8.201456 10.770047 11.273606 10.593134 11.572494 32 H 7.344889 6.952162 5.484245 4.581055 3.628876 33 H 7.405175 7.244622 2.704367 4.915669 4.562566 34 H 3.021816 2.588137 4.470169 2.446276 2.848761 35 H 6.253538 2.678360 4.492657 6.023045 6.396040 36 H 3.736233 5.610197 3.080672 3.329114 4.064904 37 H 2.446172 6.671703 8.122821 5.281424 6.152208 38 H 4.436253 8.101873 9.417604 7.231707 8.163578 39 H 6.781618 9.949165 11.138506 9.495730 10.454180 40 H 7.123348 9.274638 8.971253 9.024808 9.977321 41 H 4.914167 7.233153 6.693584 6.572346 7.514835 42 H 5.277919 6.488178 2.223450 3.351338 3.508535 43 H 4.675478 6.978540 3.801550 2.605870 2.691618 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206069 6.633505 6.149435 0.000000 10 N 15.709123 14.235896 13.659395 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439641 12 C 1.319465 2.198256 1.341084 7.206121 14.606436 13 C 3.609266 2.432315 1.453140 4.883699 12.305913 14 C 4.483619 2.897377 2.443701 3.775355 11.366887 15 C 4.979086 3.820514 3.322889 3.616145 10.990155 16 C 5.603393 4.325799 4.244953 4.047971 11.164860 17 C 6.213393 5.297479 5.185949 4.847243 11.416552 18 C 6.500173 5.970765 5.560334 5.113784 11.274207 19 C 5.738711 5.446331 4.776194 5.062185 11.470821 20 C 4.827305 4.349573 3.566904 4.539916 11.489796 21 C 5.803852 4.365342 3.776260 2.407746 9.942120 22 C 7.095664 5.406101 5.046495 1.298624 8.870134 23 C 9.185047 7.243855 7.167197 2.301982 7.770076 24 C 9.314517 7.569935 7.250275 1.377211 6.861947 25 C 10.647165 8.982330 8.575866 2.457462 5.387563 26 C 11.821599 10.041538 9.746344 3.742173 4.826969 27 C 13.057439 11.341233 10.977081 4.877123 3.506036 28 C 13.241718 11.693387 11.178227 5.071625 2.591407 29 C 12.212087 10.805467 10.180849 4.217513 3.507909 30 C 10.884264 9.434229 8.843471 2.833378 4.829400 31 C 14.601939 13.098169 12.545888 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599366 16.209137 33 H 2.146849 3.227253 2.130206 7.348898 14.522728 34 H 5.891908 4.292585 4.494132 4.143780 11.261424 35 H 7.545156 7.054354 6.641090 5.534028 11.012402 36 H 6.065607 4.910975 4.057119 2.556404 9.688552 37 H 10.036431 8.012958 8.054079 3.344586 7.738186 38 H 11.858610 9.955051 9.802332 4.101968 5.627792 39 H 13.965189 12.178633 11.883577 5.842834 3.485910 40 H 12.534160 11.280843 10.550584 4.846629 3.489212 41 H 10.109404 8.807085 8.109423 2.452048 5.647629 42 H 3.933078 3.308094 2.067046 4.951128 12.110992 43 H 4.152175 2.771937 2.082400 5.052834 12.335035 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075175 3.610766 1.516144 0.000000 15 C 4.745280 4.148136 2.689212 1.559068 0.000000 16 C 5.149748 5.060927 3.900204 2.590422 1.483216 17 C 5.901271 5.761769 4.990850 3.821352 2.454761 18 C 6.482994 5.909511 5.304305 4.364450 2.818431 19 C 5.934570 4.986813 4.492690 3.866262 2.424448 20 C 4.979195 3.930334 3.169306 2.667261 1.473139 21 C 5.513117 4.808521 2.595698 1.470995 1.576550 22 C 6.628353 6.181031 3.869447 2.619281 2.688815 23 C 8.499573 8.397458 6.063952 4.791382 4.901579 24 C 8.811912 8.385901 6.018196 4.834593 4.749611 25 C 10.215440 9.658273 7.290316 6.184933 5.985380 26 C 11.294866 10.883300 8.485615 7.339865 7.199699 27 C 12.588262 12.073448 9.681029 8.584639 8.373858 28 C 12.909648 12.179282 9.843973 8.843319 8.524165 29 C 11.984773 11.104880 8.840730 7.917752 7.532751 30 C 10.620408 9.802190 7.516751 6.550378 6.205314 31 C 14.307137 13.514988 11.199289 10.235779 9.880961 32 H 1.080485 3.134299 4.463471 4.898276 5.531681 33 H 3.148315 1.079842 2.883102 4.049055 4.420957 34 H 5.199407 5.468754 4.173129 2.767750 2.221615 35 H 7.550257 6.961048 6.335666 5.358981 3.802494 36 H 5.990911 4.920179 2.755597 2.180561 2.208130 37 H 9.262750 9.314579 7.004138 5.731685 5.879485 38 H 11.217452 11.002299 8.604386 7.405413 7.370705 39 H 13.435944 13.014315 10.604715 9.483072 9.309753 40 H 12.417730 11.380679 9.210512 8.390050 7.932081 41 H 9.948845 8.986731 6.786686 5.913587 5.501538 42 H 4.146602 2.668468 1.085590 2.172690 2.892507 43 H 3.888871 3.185805 1.093172 2.118527 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734861 4.061695 3.635575 2.647830 22 C 3.126721 4.172563 4.688121 4.609439 3.885940 23 C 4.788988 5.656711 6.388800 6.668645 6.161769 24 C 4.881502 5.633278 6.062127 6.221292 5.788949 25 C 6.133660 6.713295 6.954228 7.133648 6.847722 26 C 7.192562 7.748888 8.099888 8.398766 8.144058 27 C 8.398821 8.854500 9.072090 9.367162 9.201484 28 C 8.691170 9.058966 9.053593 9.246746 9.154683 29 C 7.844298 8.196965 8.049624 8.119190 8.028284 30 C 6.538615 6.990706 6.940330 6.985961 6.796458 31 C 10.052844 10.349857 10.260957 10.456598 10.431967 32 H 5.707306 6.396458 7.105522 6.703264 5.843674 33 H 5.499224 6.099075 5.993726 4.899101 3.900034 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376972 3.700227 2.720746 37 H 5.620604 6.437063 7.257031 7.639035 7.172955 38 H 7.233018 7.853250 8.386999 8.761711 8.454722 39 H 9.252396 9.702953 9.991474 10.350739 10.192321 40 H 8.343407 8.616013 8.291103 8.269841 8.245879 41 H 5.998861 6.436879 6.242891 6.143943 5.941630 42 H 4.295638 5.226570 5.241828 4.225630 2.928672 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861817 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270555 2.796157 29 C 6.472915 5.509851 4.953685 3.761356 2.419432 30 C 5.114796 4.125741 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346469 7.349430 9.047314 9.483747 10.918720 33 H 5.014453 6.460411 8.787077 8.611526 9.788011 34 H 2.965862 3.099626 4.347838 4.738514 6.080140 35 H 4.882071 5.318204 6.780133 6.366893 7.077249 36 H 1.084846 2.122313 4.471730 3.899888 4.927737 37 H 4.931526 3.482425 1.079472 2.207470 2.944401 38 H 6.306631 4.853568 2.728393 2.737251 2.159562 39 H 8.227489 6.870788 5.070039 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449037 3.719562 4.034854 2.670156 2.141784 42 H 2.762321 4.151345 6.480841 6.206918 7.346629 43 H 3.051538 4.062905 6.029330 6.066401 7.330782 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931970 13.254927 13.654647 12.787394 11.411865 33 H 11.073920 12.193834 12.177014 11.026330 9.779108 34 H 6.997262 8.275434 8.737839 8.029934 6.705464 35 H 8.162144 9.020729 8.931303 7.955803 6.972177 36 H 6.257551 7.314506 7.289792 6.190091 4.902505 37 H 2.915356 4.251228 5.292355 5.314224 4.314689 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624310 9.729917 9.737909 8.631979 7.368875 43 H 8.451746 9.652867 9.877436 8.943520 7.634834 31 32 33 34 35 31 C 0.000000 32 H 15.066868 0.000000 33 H 13.464024 4.163096 0.000000 34 H 10.130271 5.620932 6.059258 0.000000 35 H 10.053620 8.144795 6.989086 4.186854 0.000000 36 H 8.603516 6.919809 4.897442 3.974546 5.127156 37 H 6.632545 9.730290 9.760051 5.053164 7.592919 38 H 4.580538 11.775566 11.293616 6.878056 8.504276 39 H 2.671745 14.059968 13.175697 9.049545 9.917692 40 H 2.673083 13.269109 11.201507 8.647812 8.139730 41 H 4.596757 10.792087 8.889407 6.311546 6.322104 42 H 11.039099 5.196736 2.577366 4.781784 6.217928 43 H 11.230172 4.791356 3.556582 4.774095 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543325 0.000000 38 H 6.621712 2.248052 0.000000 39 H 8.318557 4.700132 2.453234 0.000000 40 H 6.499436 6.335958 4.949131 4.294179 0.000000 41 H 4.083138 4.785243 4.287364 4.948672 2.478736 42 H 2.504247 7.485126 8.874384 10.706392 8.879197 43 H 3.185297 6.905721 8.515469 10.535999 9.359231 41 42 43 41 H 0.000000 42 H 6.531317 0.000000 43 H 6.982088 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185732 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3569208145 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000070 0.000048 -0.000032 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2852 2062. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 72. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2831 110. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 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 -0.000000784 0.000000099 -0.000000237 2 9 0.000000368 0.000001390 -0.000000231 3 9 0.000000978 -0.000000232 0.000000335 4 8 -0.000000421 -0.000000127 -0.000000281 5 1 -0.000000508 -0.000000104 0.000000033 6 7 0.000000454 -0.000000520 0.000000170 7 7 -0.000000231 -0.000000257 0.000000012 8 7 0.000000119 -0.000000597 0.000000204 9 7 -0.000000142 -0.000000105 -0.000000030 10 7 -0.000000102 -0.000000009 -0.000000070 11 6 -0.000000032 -0.000000402 0.000000042 12 6 0.000000523 -0.000000668 0.000000402 13 6 0.000000100 -0.000000643 0.000000218 14 6 -0.000000065 -0.000000380 0.000000131 15 6 0.000000327 0.000000188 0.000000084 16 6 0.000000166 0.000000629 -0.000000119 17 6 0.000000497 0.000001006 -0.000000100 18 6 0.000000964 0.000000855 0.000000107 19 6 0.000001059 0.000000549 0.000000168 20 6 0.000000775 0.000000043 0.000000189 21 6 0.000000050 -0.000000218 0.000000044 22 6 -0.000000220 -0.000000077 -0.000000040 23 6 -0.000000799 0.000000197 -0.000000273 24 6 -0.000000516 0.000000052 -0.000000165 25 6 -0.000000374 0.000000067 -0.000000128 26 6 -0.000000727 0.000000167 -0.000000320 27 6 -0.000000688 0.000000172 -0.000000186 28 6 -0.000000268 0.000000008 -0.000000040 29 6 0.000000110 -0.000000041 0.000000085 30 6 0.000000031 -0.000000176 -0.000000010 31 6 -0.000000170 0.000000083 -0.000000033 32 1 -0.000000224 -0.000000155 -0.000000042 33 1 0.000000804 -0.000000807 0.000000445 34 1 -0.000000197 0.000000647 -0.000000219 35 1 0.000001161 0.000001141 0.000000041 36 1 0.000000282 -0.000000449 0.000000206 37 1 -0.000001165 0.000000298 -0.000000423 38 1 -0.000001099 0.000000289 -0.000000394 39 1 -0.000000946 0.000000280 -0.000000343 40 1 0.000000418 -0.000000213 0.000000173 41 1 0.000000282 -0.000000196 0.000000122 42 1 0.000000411 -0.000000818 0.000000327 43 1 -0.000000201 -0.000000968 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001390 RMS 0.000000458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000031 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 69 DE= 5.41D-11 DEPred=-1.95D-11 R=-2.77D+00 Trust test=-2.77D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00080 0.00280 0.00312 0.00766 0.01102 Eigenvalues --- 0.01312 0.01541 0.01590 0.01675 0.01818 Eigenvalues --- 0.01903 0.01947 0.01986 0.02105 0.02113 Eigenvalues --- 0.02125 0.02171 0.02198 0.02204 0.02224 Eigenvalues --- 0.02232 0.02238 0.02257 0.02393 0.02464 Eigenvalues --- 0.02482 0.02541 0.02565 0.02616 0.02675 Eigenvalues --- 0.02873 0.03730 0.04238 0.05274 0.05705 Eigenvalues --- 0.05818 0.05892 0.06589 0.06632 0.07473 Eigenvalues --- 0.08261 0.08526 0.09287 0.10480 0.12353 Eigenvalues --- 0.13114 0.14447 0.15782 0.15894 0.15989 Eigenvalues --- 0.15999 0.16001 0.16009 0.16026 0.16093 Eigenvalues --- 0.16769 0.17876 0.18755 0.19673 0.21009 Eigenvalues --- 0.21993 0.22554 0.22836 0.22920 0.23837 Eigenvalues --- 0.23941 0.24249 0.24322 0.24527 0.24997 Eigenvalues --- 0.25177 0.25853 0.26033 0.26899 0.28126 Eigenvalues --- 0.29182 0.29780 0.30813 0.31837 0.32704 Eigenvalues --- 0.33240 0.34259 0.34376 0.35000 0.35100 Eigenvalues --- 0.35254 0.35340 0.35368 0.35436 0.35470 Eigenvalues --- 0.35502 0.35622 0.35645 0.35744 0.35884 Eigenvalues --- 0.36105 0.36246 0.36817 0.41566 0.42704 Eigenvalues --- 0.42968 0.43374 0.44633 0.46124 0.46783 Eigenvalues --- 0.46926 0.48207 0.48458 0.49116 0.49649 Eigenvalues --- 0.50312 0.51368 0.51924 0.53152 0.53991 Eigenvalues --- 0.54581 0.56384 0.57403 0.58908 0.60578 Eigenvalues --- 0.64918 0.67883 1.32818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.92801476D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43803 0.56197 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 -0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 -0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 -0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 0.00000 0.00000 2.56077 R10 2.49343 0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 -0.00000 0.00000 2.74604 R13 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.294680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681358 5.296139 7.291136 2 9 0 -1.137528 7.905025 3.756125 3 9 0 3.818367 9.714342 3.895164 4 8 0 3.133393 5.687222 4.876694 5 1 0 3.391153 5.429054 3.965718 6 7 0 5.358891 7.366255 0.981254 7 7 0 4.540821 5.973077 2.545051 8 7 0 5.011684 7.104856 3.122685 9 7 0 2.004542 7.550155 8.468183 10 7 0 -0.402224 9.353908 15.460043 11 6 0 4.769156 6.181526 1.262321 12 6 0 5.489049 7.920794 2.171436 13 6 0 4.924409 7.275534 4.563125 14 6 0 3.515673 7.001727 5.052189 15 6 0 2.372612 8.051836 4.905973 16 6 0 1.032754 7.532443 4.538631 17 6 0 0.076646 8.366364 4.096367 18 6 0 0.271837 9.799002 4.214808 19 6 0 1.548653 10.216415 4.189288 20 6 0 2.585987 9.405634 4.365750 21 6 0 3.013389 7.630612 6.283465 22 6 0 2.262686 6.939593 7.351491 23 6 0 1.047630 5.496005 8.873040 24 6 0 1.313240 6.747720 9.348474 25 6 0 0.937733 7.291094 10.666803 26 6 0 0.270476 6.511192 11.617379 27 6 0 -0.076379 7.036766 12.849111 28 6 0 0.242493 8.363433 13.153814 29 6 0 0.909742 9.151780 12.212996 30 6 0 1.251826 8.616338 10.983078 31 6 0 -0.114375 8.912068 14.430063 32 1 0 4.500600 5.453267 0.510681 33 1 0 5.907907 8.892249 2.387983 34 1 0 0.829460 6.475484 4.642589 35 1 0 -0.577653 10.416240 4.500403 36 1 0 3.614104 8.436804 6.691003 37 1 0 0.524762 4.685893 9.358414 38 1 0 0.017911 5.479842 11.399608 39 1 0 -0.593054 6.424987 13.579465 40 1 0 1.156628 10.180305 12.449785 41 1 0 1.768557 9.220229 10.247984 42 1 0 5.254250 8.281117 4.805019 43 1 0 5.585835 6.551673 5.046412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220030 0.000000 3 F 5.968244 5.277675 0.000000 4 O 2.844447 4.941163 4.201224 0.000000 5 H 3.741586 5.165589 4.307108 0.981309 0.000000 6 N 7.591062 7.084747 4.046925 4.790245 4.065927 7 N 5.582122 6.119050 4.042500 2.738453 1.906828 8 N 5.633694 6.233325 2.971557 2.934998 2.478939 9 N 2.563294 5.674683 5.374585 4.200431 5.166619 10 N 9.356166 11.816160 12.316238 11.745316 12.724531 11 C 6.831179 6.639159 4.507400 3.997968 3.126254 12 C 6.899177 6.813443 2.996536 4.225681 3.718788 13 C 4.677331 6.147731 2.759943 2.414291 2.473309 14 C 3.359557 4.914062 2.964558 1.380167 1.915522 15 C 3.709541 3.696591 2.424019 2.484158 2.966561 16 C 3.605277 2.336933 3.596439 2.816347 3.211623 17 C 4.712529 1.342690 3.982211 4.138890 4.430667 18 C 5.632612 2.404963 3.561912 5.053051 5.374813 19 C 5.817919 3.570115 2.343115 4.847424 5.134551 20 C 5.124859 4.060546 1.354810 3.793060 4.076948 21 C 2.870447 4.867532 3.270153 2.402118 3.218930 22 C 1.744284 5.041842 4.697400 2.907093 3.875388 23 C 1.715803 6.063095 7.088765 4.511957 5.438602 24 C 2.544649 6.214498 6.694407 4.943119 5.918671 25 C 3.990984 7.241622 7.747597 6.396772 7.375025 26 C 4.709917 8.107069 9.081866 7.369671 8.334120 27 C 6.083627 9.195776 10.124802 8.699617 9.670739 28 C 6.771235 9.509530 10.016707 9.166795 10.146219 29 C 6.299688 8.790016 8.829660 8.412438 9.382627 30 C 4.983840 7.644857 7.617825 7.029079 7.998678 31 C 8.201456 10.770048 11.273606 10.593134 11.572494 32 H 7.344888 6.952159 5.484244 4.581055 3.628876 33 H 7.405175 7.244624 2.704369 4.915670 4.562567 34 H 3.021817 2.588137 4.470169 2.446276 2.848761 35 H 6.253539 2.678360 4.492657 6.023045 6.396040 36 H 3.736233 5.610197 3.080672 3.329114 4.064904 37 H 2.446172 6.671706 8.122821 5.281423 6.152208 38 H 4.436254 8.101813 9.417596 7.231711 8.163581 39 H 6.781618 9.949120 11.138500 9.495733 10.454183 40 H 7.123348 9.274685 8.971261 9.024805 9.977319 41 H 4.914167 7.233210 6.693593 6.572342 7.514832 42 H 5.277918 6.488178 2.223450 3.351338 3.508535 43 H 4.675477 6.978540 3.801551 2.605869 2.691618 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206070 6.633504 6.149435 0.000000 10 N 15.709123 14.235896 13.659394 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439640 12 C 1.319465 2.198256 1.341084 7.206121 14.606436 13 C 3.609266 2.432315 1.453140 4.883700 12.305913 14 C 4.483619 2.897376 2.443701 3.775355 11.366886 15 C 4.979086 3.820513 3.322889 3.616145 10.990155 16 C 5.603393 4.325797 4.244953 4.047970 11.164861 17 C 6.213393 5.297477 5.185949 4.847242 11.416554 18 C 6.500173 5.970763 5.560334 5.113784 11.274209 19 C 5.738711 5.446329 4.776194 5.062185 11.470822 20 C 4.827305 4.349571 3.566904 4.539916 11.489796 21 C 5.803852 4.365342 3.776260 2.407746 9.942120 22 C 7.095664 5.406101 5.046495 1.298624 8.870133 23 C 9.185047 7.243854 7.167197 2.301982 7.770077 24 C 9.314518 7.569934 7.250275 1.377212 6.861947 25 C 10.647165 8.982330 8.575866 2.457462 5.387564 26 C 11.821601 10.041541 9.746349 3.742174 4.826969 27 C 13.057440 11.341235 10.977085 4.877123 3.506036 28 C 13.241719 11.693386 11.178227 5.071625 2.591407 29 C 12.212086 10.805463 10.180844 4.217512 3.507909 30 C 10.884263 9.434226 8.843466 2.833377 4.829400 31 C 14.601939 13.098168 12.545888 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599366 16.209137 33 H 2.146849 3.227253 2.130206 7.348899 14.522728 34 H 5.891909 4.292584 4.494132 4.143779 11.261424 35 H 7.545156 7.054352 6.641090 5.534027 11.012404 36 H 6.065607 4.910975 4.057119 2.556405 9.688551 37 H 10.036431 8.012957 8.054078 3.344586 7.738187 38 H 11.858613 9.955057 9.802342 4.101969 5.627791 39 H 13.965191 12.178637 11.883584 5.842834 3.485909 40 H 12.534157 11.280837 10.550576 4.846628 3.489212 41 H 10.109402 8.807078 8.109413 2.452046 5.647629 42 H 3.933078 3.308094 2.067046 4.951129 12.110992 43 H 4.152175 2.771937 2.082400 5.052835 12.335035 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075175 3.610766 1.516144 0.000000 15 C 4.745280 4.148137 2.689212 1.559069 0.000000 16 C 5.149747 5.060928 3.900204 2.590422 1.483216 17 C 5.901270 5.761770 4.990850 3.821352 2.454761 18 C 6.482993 5.909512 5.304305 4.364450 2.818431 19 C 5.934569 4.986814 4.492690 3.866262 2.424448 20 C 4.979194 3.930334 3.169306 2.667261 1.473139 21 C 5.513117 4.808521 2.595698 1.470995 1.576550 22 C 6.628353 6.181031 3.869447 2.619280 2.688816 23 C 8.499573 8.397458 6.063952 4.791382 4.901579 24 C 8.811912 8.385902 6.018197 4.834593 4.749611 25 C 10.215440 9.658273 7.290316 6.184933 5.985379 26 C 11.294867 10.883304 8.485624 7.339867 7.199690 27 C 12.588262 12.073452 9.681036 8.584641 8.373850 28 C 12.909648 12.179282 9.843973 8.843319 8.524165 29 C 11.984772 11.104877 8.840723 7.917750 7.532759 30 C 10.620407 9.802187 7.516743 6.550375 6.205323 31 C 14.307137 13.514988 11.199288 10.235779 9.880961 32 H 1.080485 3.134299 4.463471 4.898276 5.531680 33 H 3.148315 1.079842 2.883102 4.049055 4.420959 34 H 5.199407 5.468755 4.173129 2.767750 2.221615 35 H 7.550255 6.961049 6.335666 5.358981 3.802494 36 H 5.990911 4.920180 2.755597 2.180561 2.208130 37 H 9.262749 9.314579 7.004137 5.731685 5.879486 38 H 11.217454 11.002306 8.604402 7.405417 7.370690 39 H 13.435945 13.014321 10.604727 9.483075 9.309742 40 H 12.417727 11.380673 9.210499 8.390047 7.932094 41 H 9.948842 8.986725 6.786669 5.913582 5.501556 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888871 3.185804 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734862 4.061695 3.635575 2.647830 22 C 3.126721 4.172563 4.688121 4.609439 3.885940 23 C 4.788987 5.656711 6.388800 6.668645 6.161770 24 C 4.881500 5.633276 6.062126 6.221291 5.788949 25 C 6.133658 6.713293 6.954226 7.133647 6.847721 26 C 7.192544 7.748862 8.099862 8.398747 8.144047 27 C 8.398806 8.854478 9.072067 9.367146 9.201475 28 C 8.691169 9.058966 9.053593 9.246746 9.154683 29 C 7.844313 8.196987 8.049648 8.119208 8.028294 30 C 6.538632 6.990732 6.940357 6.985981 6.796470 31 C 10.052844 10.349858 10.260958 10.456598 10.431968 32 H 5.707304 6.396456 7.105519 6.703262 5.843673 33 H 5.499226 6.099077 5.993728 4.899103 3.900036 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376972 3.700227 2.720746 37 H 5.620605 6.437066 7.257034 7.639037 7.172956 38 H 7.232985 7.853202 8.386952 8.761678 8.454703 39 H 9.252372 9.702917 9.991438 10.350713 10.192306 40 H 8.343433 8.616052 8.291146 8.269873 8.245896 41 H 5.998895 6.436928 6.242946 6.143984 5.941653 42 H 4.295638 5.226571 5.241829 4.225630 2.928672 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796157 29 C 6.472914 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346469 7.349430 9.047314 9.483747 10.918720 33 H 5.014453 6.460412 8.787078 8.611527 9.788012 34 H 2.965862 3.099626 4.347837 4.738513 6.080139 35 H 4.882071 5.318205 6.780134 6.366892 7.077247 36 H 1.084846 2.122313 4.471730 3.899888 4.927737 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141513 5.894714 4.628747 3.402129 41 H 4.449034 3.719561 4.034854 2.670156 2.141784 42 H 2.762321 4.151345 6.480841 6.206919 7.346630 43 H 3.051538 4.062905 6.029330 6.066402 7.330783 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931970 13.254926 13.654646 12.787394 11.411865 33 H 11.073925 12.193839 12.177015 11.026327 9.779104 34 H 6.997244 8.275420 8.737839 8.029948 6.705479 35 H 8.162112 9.020701 8.931303 7.955834 6.972210 36 H 6.257556 7.314510 7.289792 6.190086 4.902499 37 H 2.915356 4.251228 5.292357 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624319 9.729925 9.737909 8.631971 7.368866 43 H 8.451762 9.652880 9.877436 8.943507 7.634820 31 32 33 34 35 31 C 0.000000 32 H 15.066867 0.000000 33 H 13.464025 4.163096 0.000000 34 H 10.130271 5.620931 6.059259 0.000000 35 H 10.053621 8.144792 6.989088 4.186854 0.000000 36 H 8.603515 6.919809 4.897443 3.974546 5.127156 37 H 6.632546 9.730290 9.760051 5.053165 7.592922 38 H 4.580538 11.775565 11.293625 6.878024 8.504219 39 H 2.671744 14.059968 13.175703 9.049522 9.917647 40 H 2.673083 13.269109 11.201501 8.647835 8.139783 41 H 4.596757 10.792087 8.889399 6.311575 6.322170 42 H 11.039099 5.196736 2.577366 4.781784 6.217929 43 H 11.230172 4.791356 3.556581 4.774095 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621721 2.248049 0.000000 39 H 8.318563 4.700132 2.453234 0.000000 40 H 6.499427 6.335960 4.949131 4.294179 0.000000 41 H 4.083126 4.785244 4.287364 4.948671 2.478736 42 H 2.504247 7.485125 8.874401 10.706404 8.879182 43 H 3.185297 6.905719 8.515497 10.536020 9.359208 41 42 43 41 H 0.000000 42 H 6.531299 0.000000 43 H 6.982060 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185732 0.0636831 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3568998576 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000035 -0.000025 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2119 395. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1772 1239. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000795 0.000000128 -0.000000266 2 9 0.000000187 0.000001357 -0.000000284 3 9 0.000000609 -0.000000339 0.000000459 4 8 -0.000000432 -0.000000149 -0.000000172 5 1 -0.000000501 -0.000000120 -0.000000052 6 7 0.000000402 -0.000000576 0.000000205 7 7 -0.000000234 -0.000000305 0.000000024 8 7 0.000000103 -0.000000587 0.000000244 9 7 -0.000000140 -0.000000062 0.000000072 10 7 -0.000000086 -0.000000023 -0.000000132 11 6 0.000000009 -0.000000279 0.000000008 12 6 0.000000538 -0.000000686 0.000000338 13 6 0.000000102 -0.000000648 0.000000238 14 6 -0.000000082 -0.000000240 0.000000017 15 6 0.000000221 0.000000349 -0.000000029 16 6 0.000000351 0.000000587 -0.000000002 17 6 0.000000588 0.000000777 -0.000000031 18 6 0.000000920 0.000000988 0.000000001 19 6 0.000001436 0.000000437 0.000000224 20 6 0.000001031 0.000000072 0.000000086 21 6 0.000000045 -0.000000192 0.000000048 22 6 -0.000000227 -0.000000168 -0.000000117 23 6 -0.000000828 0.000000225 -0.000000294 24 6 -0.000000518 0.000000030 -0.000000088 25 6 -0.000000391 0.000000048 -0.000000121 26 6 -0.000000681 0.000000187 -0.000000335 27 6 -0.000000679 -0.000000001 -0.000000266 28 6 -0.000000235 -0.000000039 -0.000000173 29 6 0.000000156 0.000000028 -0.000000072 30 6 -0.000000008 -0.000000186 -0.000000037 31 6 -0.000000258 0.000000204 0.000000303 32 1 -0.000000206 -0.000000139 -0.000000003 33 1 0.000000797 -0.000000810 0.000000439 34 1 -0.000000210 0.000000701 -0.000000233 35 1 0.000001030 0.000001220 0.000000093 36 1 0.000000293 -0.000000471 0.000000214 37 1 -0.000001176 0.000000304 -0.000000423 38 1 -0.000001033 0.000000276 -0.000000357 39 1 -0.000000906 0.000000258 -0.000000284 40 1 0.000000372 -0.000000159 0.000000179 41 1 0.000000233 -0.000000169 0.000000115 42 1 0.000000384 -0.000000858 0.000000305 43 1 -0.000000182 -0.000000970 0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001436 RMS 0.000000461 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 0.000000072 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 70 DE= -1.46D-11 DEPred=-1.29D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00099 0.00267 0.00302 0.00734 0.01119 Eigenvalues --- 0.01314 0.01532 0.01578 0.01684 0.01819 Eigenvalues --- 0.01906 0.01947 0.01992 0.02102 0.02113 Eigenvalues --- 0.02125 0.02171 0.02198 0.02210 0.02224 Eigenvalues --- 0.02232 0.02241 0.02278 0.02391 0.02460 Eigenvalues --- 0.02472 0.02540 0.02567 0.02612 0.02652 Eigenvalues --- 0.02833 0.03706 0.04215 0.05183 0.05708 Eigenvalues --- 0.05812 0.05883 0.06582 0.06634 0.07458 Eigenvalues --- 0.08292 0.08495 0.09280 0.10542 0.12464 Eigenvalues --- 0.13071 0.13951 0.15785 0.15895 0.15990 Eigenvalues --- 0.16000 0.16001 0.16010 0.16026 0.16092 Eigenvalues --- 0.16725 0.17875 0.18761 0.19600 0.20984 Eigenvalues --- 0.21993 0.22424 0.22832 0.22933 0.23821 Eigenvalues --- 0.23908 0.24240 0.24367 0.24548 0.24997 Eigenvalues --- 0.25176 0.25792 0.25931 0.26712 0.28104 Eigenvalues --- 0.29019 0.29773 0.30691 0.31830 0.32687 Eigenvalues --- 0.33281 0.34138 0.34371 0.34977 0.35081 Eigenvalues --- 0.35257 0.35346 0.35366 0.35436 0.35471 Eigenvalues --- 0.35497 0.35628 0.35639 0.35739 0.35878 Eigenvalues --- 0.36106 0.36252 0.36735 0.41521 0.42614 Eigenvalues --- 0.42793 0.43208 0.44656 0.46123 0.46703 Eigenvalues --- 0.46898 0.48253 0.48538 0.49056 0.49678 Eigenvalues --- 0.50190 0.51342 0.51828 0.53194 0.53663 Eigenvalues --- 0.54556 0.56365 0.57139 0.58971 0.60662 Eigenvalues --- 0.64943 0.67897 1.32937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-9.26949639D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23135 0.76865 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 3.29622 -0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 0.00000 0.00000 2.74604 R13 2.45404 0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 0.00000 -0.00000 0.00000 0.00000 2.60255 R15 2.18665 -0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 -0.00000 -0.00000 0.00000 -0.00000 2.04182 R17 2.04061 -0.00000 -0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 -0.00000 -0.00000 -0.00000 2.86510 R19 2.05147 -0.00000 -0.00000 0.00000 0.00000 2.05147 R20 2.06580 0.00000 0.00000 0.00000 0.00000 2.06580 R21 2.94621 -0.00000 -0.00000 0.00000 0.00000 2.94621 R22 2.77978 0.00000 0.00000 -0.00000 -0.00000 2.77978 R23 2.80287 -0.00000 -0.00000 -0.00000 -0.00000 2.80287 R24 2.78383 -0.00000 -0.00000 -0.00000 -0.00000 2.78383 R25 2.97925 -0.00000 0.00000 -0.00000 -0.00000 2.97925 R26 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.74146 0.00000 0.00000 -0.00000 -0.00000 2.74146 R29 2.53896 0.00000 -0.00000 0.00000 0.00000 2.53896 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51026 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.268357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681370 5.296133 7.291140 2 9 0 -1.137526 7.905044 3.756139 3 9 0 3.818380 9.714336 3.895168 4 8 0 3.133387 5.687219 4.876691 5 1 0 3.391136 5.429056 3.965711 6 7 0 5.358893 7.366254 0.981250 7 7 0 4.540793 5.973085 2.545039 8 7 0 5.011679 7.104850 3.122679 9 7 0 2.004547 7.550152 8.468185 10 7 0 -0.402251 9.353915 15.460031 11 6 0 4.769134 6.181536 1.262310 12 6 0 5.489061 7.920784 2.171436 13 6 0 4.924410 7.275522 4.563121 14 6 0 3.515674 7.001722 5.052188 15 6 0 2.372618 8.051837 4.905978 16 6 0 1.032756 7.532451 4.538641 17 6 0 0.076652 8.366377 4.096378 18 6 0 0.271850 9.799013 4.214817 19 6 0 1.548669 10.216421 4.189295 20 6 0 2.585999 9.405634 4.365756 21 6 0 3.013397 7.630606 6.283467 22 6 0 2.262693 6.939589 7.351494 23 6 0 1.047640 5.496000 8.873045 24 6 0 1.313246 6.747716 9.348476 25 6 0 0.937735 7.291092 10.666803 26 6 0 0.270508 6.511179 11.617392 27 6 0 -0.076355 7.036756 12.849121 28 6 0 0.242480 8.363436 13.153808 29 6 0 0.909701 9.151793 12.212978 30 6 0 1.251792 8.616348 10.983063 31 6 0 -0.114395 8.912073 14.430054 32 1 0 4.500562 5.453287 0.510665 33 1 0 5.907940 8.892229 2.387988 34 1 0 0.829457 6.475493 4.642601 35 1 0 -0.577636 10.416257 4.500414 36 1 0 3.614118 8.436794 6.691006 37 1 0 0.524771 4.685889 9.358418 38 1 0 0.017973 5.479820 11.399633 39 1 0 -0.593006 6.424970 13.579485 40 1 0 1.156558 10.180327 12.449755 41 1 0 1.768500 9.220247 10.247960 42 1 0 5.254258 8.281102 4.805018 43 1 0 5.585833 6.551655 5.046402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220040 0.000000 3 F 5.968245 5.277676 0.000000 4 O 2.844445 4.941162 4.201223 0.000000 5 H 3.741584 5.165580 4.307103 0.981309 0.000000 6 N 7.591067 7.084756 4.046923 4.790250 4.065933 7 N 5.582118 6.119030 4.042485 2.738451 1.906827 8 N 5.633692 6.233322 2.971551 2.934999 2.478941 9 N 2.563294 5.674675 5.374585 4.200431 5.166618 10 N 9.356166 11.816131 12.316237 11.745318 12.724532 11 C 6.831180 6.639148 4.507388 3.997971 3.126257 12 C 6.899180 6.813456 2.996541 4.225686 3.718794 13 C 4.677327 6.147730 2.759941 2.414291 2.473311 14 C 3.359555 4.914062 2.964557 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484159 2.966557 16 C 3.605284 2.336933 3.596439 2.816347 3.211616 17 C 4.712539 1.342690 3.982211 4.138889 4.430658 18 C 5.632623 2.404963 3.561912 5.053051 5.374805 19 C 5.817928 3.570116 2.343114 4.847423 5.134543 20 C 5.124864 4.060547 1.354810 3.793059 4.076942 21 C 2.870447 4.867532 3.270152 2.402118 3.218929 22 C 1.744284 5.041842 4.697400 2.907093 3.875387 23 C 1.715803 6.063098 7.088766 4.511956 5.438601 24 C 2.544649 6.214493 6.694407 4.943119 5.918670 25 C 3.990984 7.241610 7.747597 6.396772 7.375025 26 C 4.709917 8.107078 9.081869 7.369670 8.334118 27 C 6.083626 9.195777 10.124804 8.699616 9.670737 28 C 6.771235 9.509507 10.016706 9.166796 10.146219 29 C 6.299688 8.789973 8.829656 8.412440 9.382627 30 C 4.983840 7.644817 7.617821 7.029081 7.998678 31 C 8.201456 10.770021 11.273604 10.593135 11.572495 32 H 7.344888 6.952140 5.484229 4.581056 3.628878 33 H 7.405181 7.244650 2.704388 4.915677 4.562574 34 H 3.021822 2.588137 4.470169 2.446276 2.848756 35 H 6.253553 2.678360 4.492657 6.023045 6.396032 36 H 3.736232 5.610197 3.080672 3.329115 4.064904 37 H 2.446172 6.671710 8.122822 5.281421 6.152206 38 H 4.436253 8.101845 9.417601 7.231707 8.163578 39 H 6.781618 9.949133 11.138503 9.495731 10.454180 40 H 7.123348 9.274626 8.971254 9.024809 9.977321 41 H 4.914167 7.233151 6.693586 6.572346 7.514834 42 H 5.277914 6.488179 2.223451 3.351337 3.508537 43 H 4.675470 6.978538 3.801550 2.605867 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633501 6.149436 0.000000 10 N 15.709127 14.235896 13.659399 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439641 12 C 1.319465 2.198255 1.341084 7.206126 14.606444 13 C 3.609266 2.432316 1.453140 4.883702 12.305922 14 C 4.483623 2.897371 2.443701 3.775356 11.366888 15 C 4.979092 3.820501 3.322888 3.616141 10.990147 16 C 5.603402 4.325783 4.244952 4.047963 11.164844 17 C 6.213400 5.297457 5.185945 4.847236 11.416532 18 C 6.500175 5.970742 5.560329 5.113781 11.274190 19 C 5.738711 5.446309 4.776188 5.062184 11.470811 20 C 4.827306 4.349554 3.566899 4.539915 11.489790 21 C 5.803856 4.365336 3.776259 2.407746 9.942121 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185051 7.243851 7.167196 2.301982 7.770077 24 C 9.314522 7.569932 7.250275 1.377212 6.861947 25 C 10.647169 8.982328 8.575868 2.457462 5.387564 26 C 11.821604 10.041537 9.746348 3.742173 4.826969 27 C 13.057444 11.341232 10.977085 4.877123 3.506036 28 C 13.241723 11.693385 11.178231 5.071625 2.591408 29 C 12.212091 10.805464 10.180851 4.217513 3.507910 30 C 10.884267 9.434226 8.843473 2.833378 4.829401 31 C 14.601944 13.098168 12.545892 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348907 14.522740 34 H 5.891921 4.292574 4.494133 4.143769 11.261404 35 H 7.545157 7.054330 6.641084 5.534025 11.012382 36 H 6.065609 4.910971 4.057118 2.556407 9.688557 37 H 10.036435 8.012954 8.054077 3.344586 7.738186 38 H 11.858616 9.955051 9.802336 4.101968 5.627792 39 H 13.965194 12.178633 11.883582 5.842834 3.485909 40 H 12.534163 11.280840 10.550586 4.846629 3.489213 41 H 10.109407 8.807080 8.109423 2.452047 5.647630 42 H 3.933077 3.308094 2.067046 4.951131 12.111000 43 H 4.152172 2.771944 2.082400 5.052841 12.335051 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745275 4.148146 2.689212 1.559069 0.000000 16 C 5.149741 5.060941 3.900203 2.590422 1.483215 17 C 5.901259 5.761782 4.990849 3.821352 2.454761 18 C 6.482978 5.909521 5.304304 4.364450 2.818431 19 C 5.934553 4.986822 4.492689 3.866262 2.424448 20 C 4.979183 3.930342 3.169306 2.667261 1.473139 21 C 5.513115 4.808526 2.595698 1.470995 1.576550 22 C 6.628352 6.181036 3.869446 2.619280 2.688815 23 C 8.499574 8.397462 6.063950 4.791381 4.901579 24 C 8.811912 8.385906 6.018198 4.834593 4.749609 25 C 10.215440 9.658279 7.290319 6.184933 5.985375 26 C 11.294867 10.883307 8.485621 7.339866 7.199692 27 C 12.588262 12.073455 9.681036 8.584640 8.373850 28 C 12.909648 12.179288 9.843980 8.843320 8.524159 29 C 11.984772 11.104886 8.840735 7.917752 7.532746 30 C 10.620407 9.802195 7.516755 6.550378 6.205311 31 C 14.307137 13.514995 11.199296 10.235781 9.880954 32 H 1.080485 3.134299 4.463472 4.898274 5.531671 33 H 3.148315 1.079842 2.883101 4.049064 4.420977 34 H 5.199406 5.468769 4.173129 2.767750 2.221615 35 H 7.550239 6.961058 6.335666 5.358982 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004135 5.731684 5.879487 38 H 11.217453 11.002306 8.604393 7.405414 7.370697 39 H 13.435945 13.014323 10.604723 9.483074 9.309745 40 H 12.417728 11.380684 9.210516 8.390051 7.932077 41 H 9.948842 8.986736 6.786687 5.913587 5.501537 42 H 4.146602 2.668468 1.085590 2.172690 2.892509 43 H 3.888874 3.185799 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061697 3.635577 2.647831 22 C 3.126720 4.172563 4.688124 4.609442 3.885941 23 C 4.788988 5.656715 6.388807 6.668651 6.161772 24 C 4.881495 5.633273 6.062126 6.221292 5.788949 25 C 6.133649 6.713285 6.954221 7.133645 6.847719 26 C 7.192547 7.748870 8.099874 8.398758 8.144053 27 C 8.398804 8.854480 9.072073 9.367153 9.201478 28 C 8.691155 9.058949 9.053580 9.246739 9.154678 29 C 7.844288 8.196954 8.049616 8.119187 8.028282 30 C 6.538607 6.990699 6.940327 6.985961 6.796458 31 C 10.052829 10.349838 10.260941 10.456589 10.431962 32 H 5.707293 6.396437 7.105496 6.703240 5.843656 33 H 5.499247 6.099101 5.993752 4.899125 3.900056 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387564 4.376974 3.700230 2.720747 37 H 5.620607 6.437070 7.257041 7.639043 7.172959 38 H 7.233000 7.853228 8.386982 8.761700 8.454715 39 H 9.252377 9.702929 9.991454 10.350727 10.192313 40 H 8.343399 8.616004 8.291098 8.269840 8.245878 41 H 5.998858 6.436879 6.242895 6.143949 5.941633 42 H 4.295639 5.226572 5.241830 4.225632 2.928674 43 H 4.685114 5.877656 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472916 5.509851 4.953685 3.761356 2.419432 30 C 5.114796 4.125741 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704826 4.230439 32 H 6.346465 7.349428 9.047313 9.483745 10.918717 33 H 5.014462 6.460419 8.787084 8.611535 9.788020 34 H 2.965860 3.099622 4.347835 4.738504 6.080126 35 H 4.882074 5.318209 6.780144 6.366893 7.077242 36 H 1.084846 2.122314 4.471730 3.899890 4.927740 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853568 2.728393 2.737251 2.159562 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926185 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719562 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480838 6.206920 7.346632 43 H 3.051539 4.062905 6.029328 6.066405 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254925 13.654644 12.787390 11.411861 33 H 11.073930 12.193845 12.177025 11.026340 9.779117 34 H 6.997243 8.275414 8.737822 8.029921 6.705452 35 H 8.162129 9.020710 8.931288 7.955796 6.972175 36 H 6.257555 7.314511 7.289797 6.190094 4.902507 37 H 2.915356 4.251228 5.292356 5.314224 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624316 9.729924 9.737915 8.631984 7.368878 43 H 8.451759 9.652881 9.877449 8.943530 7.634842 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464036 4.163096 0.000000 34 H 10.130253 5.620926 6.059280 0.000000 35 H 10.053602 8.144768 6.989112 4.186854 0.000000 36 H 8.603520 6.919805 4.897449 3.974544 5.127159 37 H 6.632545 9.730290 9.760056 5.053162 7.592933 38 H 4.580539 11.775565 11.293626 6.878035 8.504257 39 H 2.671745 14.059966 13.175708 9.049523 9.917669 40 H 2.673083 13.269105 11.201517 8.647800 8.139725 41 H 4.596757 10.792083 8.889416 6.311539 6.322110 42 H 11.039107 5.196736 2.577365 4.781785 6.217930 43 H 11.230187 4.791360 3.556572 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621716 2.248050 0.000000 39 H 8.318562 4.700132 2.453234 0.000000 40 H 6.499438 6.335959 4.949131 4.294179 0.000000 41 H 4.083139 4.785243 4.287364 4.948672 2.478736 42 H 2.504247 7.485122 8.874391 10.706400 8.879201 43 H 3.185300 6.905716 8.515482 10.536015 9.359240 41 42 43 41 H 0.000000 42 H 6.531318 0.000000 43 H 6.982092 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571707743 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000006 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1043 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 46. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1864 243. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 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 -0.000000799 0.000000099 -0.000000247 2 9 0.000000465 0.000001440 -0.000000202 3 9 0.000001200 -0.000000215 0.000000252 4 8 -0.000000497 -0.000000099 -0.000000107 5 1 -0.000000477 -0.000000132 -0.000000120 6 7 0.000000400 -0.000000443 0.000000216 7 7 -0.000000153 -0.000000395 0.000000025 8 7 0.000000162 -0.000000550 0.000000174 9 7 -0.000000146 -0.000000131 -0.000000067 10 7 -0.000000085 0.000000003 -0.000000082 11 6 -0.000000073 -0.000000388 0.000000129 12 6 0.000000499 -0.000000625 0.000000316 13 6 0.000000066 -0.000000737 0.000000143 14 6 -0.000000014 -0.000000202 0.000000034 15 6 0.000000399 -0.000000110 0.000000063 16 6 0.000000034 0.000000652 -0.000000142 17 6 0.000000451 0.000001081 -0.000000131 18 6 0.000000966 0.000000838 0.000000115 19 6 0.000000806 0.000000553 0.000000185 20 6 0.000000717 0.000000070 0.000000341 21 6 0.000000045 -0.000000267 0.000000119 22 6 -0.000000261 0.000000004 -0.000000017 23 6 -0.000000889 0.000000177 -0.000000326 24 6 -0.000000427 0.000000069 -0.000000155 25 6 -0.000000414 0.000000046 -0.000000122 26 6 -0.000000754 0.000000180 -0.000000270 27 6 -0.000000689 0.000000169 -0.000000240 28 6 -0.000000239 0.000000034 -0.000000104 29 6 0.000000117 -0.000000097 0.000000043 30 6 0.000000027 -0.000000094 0.000000045 31 6 -0.000000187 0.000000056 0.000000008 32 1 -0.000000179 -0.000000168 -0.000000026 33 1 0.000000809 -0.000000781 0.000000439 34 1 -0.000000167 0.000000652 -0.000000214 35 1 0.000001229 0.000001088 0.000000022 36 1 0.000000312 -0.000000449 0.000000194 37 1 -0.000001166 0.000000303 -0.000000407 38 1 -0.000001085 0.000000281 -0.000000380 39 1 -0.000000941 0.000000274 -0.000000338 40 1 0.000000433 -0.000000211 0.000000182 41 1 0.000000291 -0.000000200 0.000000136 42 1 0.000000408 -0.000000810 0.000000324 43 1 -0.000000190 -0.000000966 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001440 RMS 0.000000460 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 0.000000044 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 71 DE= -1.41D-11 DEPred=-3.27D-11 R= 4.31D-01 Trust test= 4.31D-01 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00070 0.00252 0.00333 0.00772 0.01101 Eigenvalues --- 0.01310 0.01543 0.01609 0.01673 0.01819 Eigenvalues --- 0.01907 0.01952 0.01986 0.02100 0.02112 Eigenvalues --- 0.02125 0.02171 0.02199 0.02207 0.02224 Eigenvalues --- 0.02233 0.02242 0.02262 0.02394 0.02468 Eigenvalues --- 0.02502 0.02544 0.02568 0.02618 0.02662 Eigenvalues --- 0.02856 0.03770 0.04314 0.05256 0.05704 Eigenvalues --- 0.05818 0.05875 0.06585 0.06634 0.07466 Eigenvalues --- 0.08246 0.08462 0.09281 0.10415 0.12386 Eigenvalues --- 0.13112 0.14155 0.15775 0.15900 0.15991 Eigenvalues --- 0.15998 0.16001 0.16009 0.16029 0.16090 Eigenvalues --- 0.16722 0.17897 0.18812 0.19664 0.21018 Eigenvalues --- 0.21994 0.22523 0.22821 0.22926 0.23841 Eigenvalues --- 0.23942 0.24240 0.24330 0.24524 0.24998 Eigenvalues --- 0.25164 0.25784 0.25922 0.27002 0.28123 Eigenvalues --- 0.29140 0.29745 0.30782 0.31800 0.32699 Eigenvalues --- 0.33240 0.34178 0.34375 0.34994 0.35100 Eigenvalues --- 0.35160 0.35335 0.35367 0.35433 0.35469 Eigenvalues --- 0.35495 0.35614 0.35638 0.35748 0.35886 Eigenvalues --- 0.36105 0.36247 0.36733 0.41509 0.42726 Eigenvalues --- 0.43011 0.43364 0.44316 0.46123 0.46728 Eigenvalues --- 0.46935 0.48319 0.48546 0.49037 0.49710 Eigenvalues --- 0.50329 0.51410 0.51863 0.53216 0.53924 Eigenvalues --- 0.54612 0.56422 0.57238 0.58979 0.60556 Eigenvalues --- 0.64929 0.67859 1.32916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.80471385D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67755 0.32245 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.931089D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681366 5.296135 7.291139 2 9 0 -1.137527 7.905038 3.756136 3 9 0 3.818375 9.714338 3.895168 4 8 0 3.133389 5.687219 4.876692 5 1 0 3.391142 5.429055 3.965713 6 7 0 5.358892 7.366256 0.981251 7 7 0 4.540802 5.973083 2.545042 8 7 0 5.011681 7.104852 3.122680 9 7 0 2.004546 7.550152 8.468184 10 7 0 -0.402243 9.353914 15.460034 11 6 0 4.769141 6.181534 1.262313 12 6 0 5.489057 7.920788 2.171436 13 6 0 4.924410 7.275526 4.563122 14 6 0 3.515674 7.001723 5.052188 15 6 0 2.372616 8.051835 4.905976 16 6 0 1.032756 7.532448 4.538638 17 6 0 0.076650 8.366372 4.096375 18 6 0 0.271846 9.799009 4.214817 19 6 0 1.548664 10.216418 4.189295 20 6 0 2.585995 9.405634 4.365755 21 6 0 3.013395 7.630607 6.283467 22 6 0 2.262691 6.939589 7.351493 23 6 0 1.047636 5.496002 8.873043 24 6 0 1.313245 6.747717 9.348475 25 6 0 0.937735 7.291093 10.666803 26 6 0 0.270497 6.511184 11.617387 27 6 0 -0.076364 7.036760 12.849117 28 6 0 0.242484 8.363436 13.153809 29 6 0 0.909715 9.151789 12.212983 30 6 0 1.251804 8.616345 10.983068 31 6 0 -0.114389 8.912073 14.430056 32 1 0 4.500574 5.453282 0.510670 33 1 0 5.907928 8.892236 2.387986 34 1 0 0.829459 6.475489 4.642596 35 1 0 -0.577641 10.416250 4.500414 36 1 0 3.614113 8.436796 6.691005 37 1 0 0.524767 4.685890 9.358416 38 1 0 0.017952 5.479827 11.399625 39 1 0 -0.593023 6.424977 13.579478 40 1 0 1.156581 10.180320 12.449764 41 1 0 1.768520 9.220241 10.247967 42 1 0 5.254256 8.281106 4.805019 43 1 0 5.585834 6.551661 5.046405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220036 0.000000 3 F 5.968245 5.277676 0.000000 4 O 2.844446 4.941162 4.201223 0.000000 5 H 3.741585 5.165583 4.307105 0.981309 0.000000 6 N 7.591066 7.084753 4.046924 4.790249 4.065931 7 N 5.582120 6.119037 4.042490 2.738452 1.906827 8 N 5.633694 6.233323 2.971553 2.934999 2.478941 9 N 2.563294 5.674677 5.374584 4.200431 5.166619 10 N 9.356167 11.816138 12.316236 11.745318 12.724532 11 C 6.831180 6.639152 4.507392 3.997970 3.126256 12 C 6.899180 6.813452 2.996539 4.225685 3.718792 13 C 4.677329 6.147731 2.759942 2.414291 2.473310 14 C 3.359556 4.914062 2.964558 1.380167 1.915522 15 C 3.709544 3.696591 2.424019 2.484158 2.966558 16 C 3.605281 2.336933 3.596439 2.816347 3.211618 17 C 4.712535 1.342690 3.982211 4.138890 4.430662 18 C 5.632618 2.404963 3.561912 5.053051 5.374808 19 C 5.817924 3.570116 2.343115 4.847423 5.134546 20 C 5.124862 4.060547 1.354810 3.793060 4.076944 21 C 2.870447 4.867531 3.270153 2.402118 3.218930 22 C 1.744284 5.041841 4.697400 2.907093 3.875387 23 C 1.715803 6.063096 7.088766 4.511957 5.438602 24 C 2.544649 6.214493 6.694407 4.943119 5.918670 25 C 3.990984 7.241612 7.747596 6.396772 7.375025 26 C 4.709917 8.107073 9.081867 7.369671 8.334120 27 C 6.083626 9.195775 10.124802 8.699617 9.670739 28 C 6.771235 9.509512 10.016705 9.166796 10.146219 29 C 6.299688 8.789985 8.829655 8.412440 9.382627 30 C 4.983840 7.644828 7.617821 7.029080 7.998678 31 C 8.201456 10.770028 11.273603 10.593135 11.572495 32 H 7.344889 6.952146 5.484234 4.581056 3.628877 33 H 7.405179 7.244642 2.704381 4.915674 4.562572 34 H 3.021821 2.588137 4.470169 2.446276 2.848757 35 H 6.253546 2.678359 4.492657 6.023045 6.396035 36 H 3.736232 5.610197 3.080672 3.329115 4.064904 37 H 2.446172 6.671707 8.122821 5.281423 6.152207 38 H 4.436254 8.101833 9.417599 7.231709 8.163580 39 H 6.781618 9.949126 11.138501 9.495732 10.454182 40 H 7.123348 9.274643 8.971254 9.024808 9.977320 41 H 4.914167 7.233169 6.693587 6.572344 7.514833 42 H 5.277916 6.488179 2.223451 3.351338 3.508536 43 H 4.675474 6.978539 3.801550 2.605868 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633502 6.149436 0.000000 10 N 15.709125 14.235896 13.659398 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206124 14.606441 13 C 3.609266 2.432315 1.453140 4.883701 12.305919 14 C 4.483622 2.897373 2.443701 3.775356 11.366888 15 C 4.979089 3.820504 3.322888 3.616142 10.990150 16 C 5.603399 4.325787 4.244952 4.047965 11.164849 17 C 6.213398 5.297464 5.185947 4.847237 11.416537 18 C 6.500175 5.970749 5.560331 5.113780 11.274193 19 C 5.738712 5.446316 4.776191 5.062183 11.470811 20 C 4.827306 4.349560 3.566900 4.539914 11.489790 21 C 5.803854 4.365338 3.776259 2.407746 9.942121 22 C 7.095667 5.406098 5.046495 1.298624 8.870134 23 C 9.185051 7.243853 7.167197 2.301982 7.770077 24 C 9.314520 7.569933 7.250275 1.377211 6.861947 25 C 10.647168 8.982329 8.575867 2.457462 5.387564 26 C 11.821603 10.041539 9.746348 3.742173 4.826969 27 C 13.057443 11.341234 10.977085 4.877123 3.506036 28 C 13.241721 11.693386 11.178230 5.071625 2.591408 29 C 12.212088 10.805464 10.180848 4.217513 3.507910 30 C 10.884265 9.434226 8.843470 2.833377 4.829401 31 C 14.601942 13.098168 12.545891 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130206 7.348904 14.522735 34 H 5.891916 4.292577 4.494132 4.143773 11.261411 35 H 7.545157 7.054338 6.641086 5.534023 11.012384 36 H 6.065608 4.910972 4.057118 2.556406 9.688555 37 H 10.036435 8.012956 8.054078 3.344586 7.738187 38 H 11.858615 9.955054 9.802339 4.101968 5.627792 39 H 13.965193 12.178635 11.883583 5.842834 3.485909 40 H 12.534160 11.280838 10.550582 4.846629 3.489213 41 H 10.109404 8.807079 8.109419 2.452047 5.647630 42 H 3.933077 3.308094 2.067046 4.951130 12.110997 43 H 4.152173 2.771941 2.082400 5.052839 12.335047 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540739 0.000000 14 C 4.075174 3.610770 1.516144 0.000000 15 C 4.745276 4.148143 2.689212 1.559069 0.000000 16 C 5.149742 5.060936 3.900203 2.590422 1.483215 17 C 5.901262 5.761778 4.990850 3.821352 2.454761 18 C 6.482983 5.909519 5.304304 4.364450 2.818431 19 C 5.934559 4.986820 4.492690 3.866262 2.424448 20 C 4.979186 3.930340 3.169306 2.667261 1.473139 21 C 5.513115 4.808524 2.595698 1.470995 1.576550 22 C 6.628352 6.181034 3.869447 2.619280 2.688815 23 C 8.499574 8.397461 6.063951 4.791382 4.901579 24 C 8.811912 8.385905 6.018198 4.834594 4.749609 25 C 10.215440 9.658277 7.290319 6.184933 5.985376 26 C 11.294867 10.883306 8.485623 7.339866 7.199691 27 C 12.588262 12.073454 9.681037 8.584641 8.373850 28 C 12.909648 12.179286 9.843978 8.843320 8.524160 29 C 11.984772 11.104882 8.840731 7.917751 7.532750 30 C 10.620406 9.802192 7.516750 6.550377 6.205314 31 C 14.307137 13.514992 11.199294 10.235780 9.880956 32 H 1.080485 3.134299 4.463472 4.898274 5.531673 33 H 3.148315 1.079842 2.883102 4.049061 4.420970 34 H 5.199406 5.468764 4.173129 2.767750 2.221615 35 H 7.550245 6.961056 6.335666 5.358982 3.802494 36 H 5.990909 4.920181 2.755597 2.180561 2.208130 37 H 9.262751 9.314582 7.004136 5.731685 5.879486 38 H 11.217454 11.002307 8.604397 7.405415 7.370694 39 H 13.435945 13.014322 10.604725 9.483075 9.309743 40 H 12.417727 11.380679 9.210510 8.390049 7.932082 41 H 9.948842 8.986731 6.786680 5.913585 5.501542 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185800 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061696 3.635576 2.647831 22 C 3.126720 4.172563 4.688122 4.609440 3.885940 23 C 4.788988 5.656712 6.388803 6.668647 6.161771 24 C 4.881497 5.633273 6.062124 6.221290 5.788948 25 C 6.133652 6.713286 6.954220 7.133643 6.847718 26 C 7.192545 7.748866 8.099867 8.398751 8.144050 27 C 8.398804 8.854477 9.072068 9.367148 9.201475 28 C 8.691159 9.058953 9.053581 9.246738 9.154678 29 C 7.844296 8.196963 8.049623 8.119191 8.028284 30 C 6.538615 6.990708 6.940334 6.985965 6.796460 31 C 10.052833 10.349842 10.260943 10.456588 10.431962 32 H 5.707296 6.396443 7.105505 6.703248 5.843662 33 H 5.499240 6.099093 5.993745 4.899118 3.900049 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376972 3.700228 2.720746 37 H 5.620606 6.437067 7.257036 7.639039 7.172957 38 H 7.232995 7.853218 8.386970 8.761691 8.454710 39 H 9.252375 9.702923 9.991445 10.350719 10.192309 40 H 8.343409 8.616018 8.291111 8.269848 8.245882 41 H 5.998870 6.436894 6.242909 6.143958 5.941638 42 H 4.295639 5.226572 5.241830 4.225631 2.928674 43 H 4.685114 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704826 4.230439 32 H 6.346466 7.349429 9.047314 9.483746 10.918718 33 H 5.014459 6.460417 8.787082 8.611532 9.788017 34 H 2.965861 3.099624 4.347836 4.738508 6.080131 35 H 4.882072 5.318206 6.780137 6.366890 7.077240 36 H 1.084846 2.122314 4.471730 3.899889 4.927738 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853569 2.728393 2.737251 2.159563 39 H 8.227489 6.870788 5.070039 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449035 3.719561 4.034854 2.670156 2.141784 42 H 2.762321 4.151344 6.480839 6.206919 7.346631 43 H 3.051539 4.062906 6.029330 6.066405 7.330789 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418753 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254925 13.654644 12.787391 11.411862 33 H 11.073928 12.193843 12.177021 11.026335 9.779112 34 H 6.997244 8.275417 8.737828 8.029930 6.705462 35 H 8.162119 9.020703 8.931288 7.955804 6.972183 36 H 6.257555 7.314511 7.289795 6.190091 4.902504 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624317 9.729924 9.737913 8.631979 7.368873 43 H 8.451761 9.652882 9.877446 8.943523 7.634835 31 32 33 34 35 31 C 0.000000 32 H 15.066866 0.000000 33 H 13.464031 4.163097 0.000000 34 H 10.130259 5.620926 6.059273 0.000000 35 H 10.053604 8.144777 6.989105 4.186854 0.000000 36 H 8.603518 6.919806 4.897447 3.974545 5.127157 37 H 6.632546 9.730291 9.760055 5.053164 7.592926 38 H 4.580539 11.775566 11.293626 6.878032 8.504241 39 H 2.671745 14.059967 13.175706 9.049523 9.917657 40 H 2.673083 13.269106 11.201510 8.647812 8.139740 41 H 4.596757 10.792084 8.889409 6.311552 6.322126 42 H 11.039104 5.196736 2.577365 4.781785 6.217930 43 H 11.230183 4.791359 3.556575 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621718 2.248050 0.000000 39 H 8.318562 4.700132 2.453234 0.000000 40 H 6.499434 6.335960 4.949131 4.294179 0.000000 41 H 4.083134 4.785244 4.287364 4.948672 2.478736 42 H 2.504247 7.485124 8.874394 10.706401 8.879194 43 H 3.185299 6.905718 8.515489 10.536018 9.359230 41 42 43 41 H 0.000000 42 H 6.531311 0.000000 43 H 6.982081 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185736 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571204821 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1043 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2404 1989. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000777 0.000000119 -0.000000258 2 9 0.000000363 0.000001414 -0.000000231 3 9 0.000000960 -0.000000260 0.000000325 4 8 -0.000000474 -0.000000129 -0.000000108 5 1 -0.000000489 -0.000000109 -0.000000109 6 7 0.000000440 -0.000000497 0.000000252 7 7 -0.000000256 -0.000000345 0.000000036 8 7 0.000000165 -0.000000581 0.000000182 9 7 -0.000000152 -0.000000081 -0.000000032 10 7 -0.000000135 0.000000056 0.000000031 11 6 -0.000000020 -0.000000306 0.000000072 12 6 0.000000514 -0.000000667 0.000000286 13 6 0.000000084 -0.000000689 0.000000195 14 6 -0.000000052 -0.000000277 0.000000063 15 6 0.000000331 0.000000135 0.000000057 16 6 0.000000177 0.000000601 -0.000000093 17 6 0.000000469 0.000000954 -0.000000089 18 6 0.000000980 0.000000906 0.000000057 19 6 0.000001118 0.000000468 0.000000201 20 6 0.000000770 0.000000105 0.000000219 21 6 0.000000072 -0.000000226 0.000000072 22 6 -0.000000258 -0.000000077 -0.000000054 23 6 -0.000000854 0.000000171 -0.000000301 24 6 -0.000000474 0.000000033 -0.000000160 25 6 -0.000000404 0.000000045 -0.000000126 26 6 -0.000000732 0.000000163 -0.000000208 27 6 -0.000000626 0.000000284 -0.000000188 28 6 -0.000000267 0.000000058 -0.000000022 29 6 0.000000009 -0.000000152 0.000000133 30 6 -0.000000010 -0.000000050 0.000000048 31 6 -0.000000086 -0.000000082 -0.000000310 32 1 -0.000000213 -0.000000150 -0.000000022 33 1 0.000000819 -0.000000829 0.000000432 34 1 -0.000000188 0.000000664 -0.000000211 35 1 0.000001130 0.000001152 0.000000049 36 1 0.000000301 -0.000000467 0.000000200 37 1 -0.000001161 0.000000310 -0.000000413 38 1 -0.000001042 0.000000264 -0.000000375 39 1 -0.000000896 0.000000270 -0.000000354 40 1 0.000000393 -0.000000218 0.000000144 41 1 0.000000262 -0.000000189 0.000000112 42 1 0.000000401 -0.000000830 0.000000321 43 1 -0.000000194 -0.000000962 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001414 RMS 0.000000456 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 0.000000045 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 72 DE= 2.41D-11 DEPred=-5.93D-12 R=-4.06D+00 Trust test=-4.06D+00 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00090 0.00240 0.00284 0.00757 0.01118 Eigenvalues --- 0.01331 0.01535 0.01584 0.01683 0.01819 Eigenvalues --- 0.01904 0.01948 0.01994 0.02107 0.02114 Eigenvalues --- 0.02125 0.02171 0.02199 0.02211 0.02224 Eigenvalues --- 0.02233 0.02243 0.02307 0.02396 0.02465 Eigenvalues --- 0.02477 0.02541 0.02564 0.02617 0.02657 Eigenvalues --- 0.02844 0.03725 0.04245 0.05151 0.05705 Eigenvalues --- 0.05813 0.05880 0.06585 0.06643 0.07459 Eigenvalues --- 0.08287 0.08557 0.09285 0.10581 0.12347 Eigenvalues --- 0.13047 0.14060 0.15802 0.15916 0.15989 Eigenvalues --- 0.15999 0.16001 0.16009 0.16027 0.16094 Eigenvalues --- 0.16832 0.17865 0.18830 0.19643 0.21002 Eigenvalues --- 0.21998 0.22445 0.22789 0.22928 0.23840 Eigenvalues --- 0.23891 0.24247 0.24359 0.24541 0.24997 Eigenvalues --- 0.25186 0.25789 0.25962 0.26736 0.28134 Eigenvalues --- 0.28962 0.29765 0.30791 0.31826 0.32691 Eigenvalues --- 0.33273 0.34132 0.34375 0.35004 0.35086 Eigenvalues --- 0.35213 0.35339 0.35366 0.35436 0.35470 Eigenvalues --- 0.35504 0.35619 0.35637 0.35745 0.35879 Eigenvalues --- 0.36107 0.36250 0.36702 0.41599 0.42615 Eigenvalues --- 0.42802 0.43060 0.44697 0.46127 0.46735 Eigenvalues --- 0.46934 0.48236 0.48469 0.49178 0.49628 Eigenvalues --- 0.50192 0.51387 0.51808 0.53205 0.53926 Eigenvalues --- 0.54553 0.56368 0.57287 0.58953 0.60667 Eigenvalues --- 0.64918 0.67847 1.32957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-5.10593027D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41554 0.58446 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 3.29622 -0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 -0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 0.00000 0.00000 2.49343 R9 2.56077 0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 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D110 3.14110 -0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.851601D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681372 5.296131 7.291142 2 9 0 -1.137526 7.905041 3.756142 3 9 0 3.818378 9.714336 3.895169 4 8 0 3.133389 5.687218 4.876691 5 1 0 3.391137 5.429055 3.965710 6 7 0 5.358892 7.366257 0.981249 7 7 0 4.540792 5.973087 2.545037 8 7 0 5.011679 7.104852 3.122678 9 7 0 2.004548 7.550151 8.468184 10 7 0 -0.402254 9.353919 15.460029 11 6 0 4.769132 6.181539 1.262309 12 6 0 5.489061 7.920786 2.171435 13 6 0 4.924411 7.275522 4.563120 14 6 0 3.515675 7.001721 5.052188 15 6 0 2.372618 8.051835 4.905979 16 6 0 1.032756 7.532449 4.538642 17 6 0 0.076651 8.366374 4.096380 18 6 0 0.271849 9.799011 4.214821 19 6 0 1.548667 10.216419 4.189299 20 6 0 2.585998 9.405633 4.365757 21 6 0 3.013398 7.630605 6.283468 22 6 0 2.262695 6.939587 7.351495 23 6 0 1.047642 5.495999 8.873045 24 6 0 1.313248 6.747715 9.348476 25 6 0 0.937736 7.291092 10.666803 26 6 0 0.270503 6.511182 11.617389 27 6 0 -0.076361 7.036759 12.849118 28 6 0 0.242479 8.363438 13.153807 29 6 0 0.909706 9.151792 12.212978 30 6 0 1.251798 8.616347 10.983064 31 6 0 -0.114397 8.912076 14.430052 32 1 0 4.500560 5.453290 0.510664 33 1 0 5.907940 8.892231 2.387988 34 1 0 0.829458 6.475490 4.642600 35 1 0 -0.577637 10.416253 4.500419 36 1 0 3.614118 8.436793 6.691006 37 1 0 0.524774 4.685887 9.358419 38 1 0 0.017963 5.479823 11.399630 39 1 0 -0.593017 6.424975 13.579481 40 1 0 1.156566 10.180325 12.449757 41 1 0 1.768510 9.220244 10.247962 42 1 0 5.254259 8.281102 4.805018 43 1 0 5.585834 6.551655 5.046401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220040 0.000000 3 F 5.968246 5.277676 0.000000 4 O 2.844446 4.941162 4.201223 0.000000 5 H 3.741585 5.165580 4.307103 0.981309 0.000000 6 N 7.591068 7.084756 4.046923 4.790251 4.065934 7 N 5.582119 6.119030 4.042485 2.738451 1.906827 8 N 5.633693 6.233322 2.971551 2.934999 2.478942 9 N 2.563294 5.674673 5.374584 4.200432 5.166619 10 N 9.356166 11.816126 12.316234 11.745318 12.724532 11 C 6.831181 6.639148 4.507387 3.997971 3.126257 12 C 6.899181 6.813457 2.996541 4.225687 3.718794 13 C 4.677327 6.147730 2.759942 2.414291 2.473311 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484158 2.966557 16 C 3.605284 2.336933 3.596439 2.816347 3.211615 17 C 4.712539 1.342690 3.982211 4.138889 4.430658 18 C 5.632622 2.404962 3.561912 5.053051 5.374805 19 C 5.817927 3.570116 2.343115 4.847423 5.134544 20 C 5.124864 4.060547 1.354810 3.793060 4.076942 21 C 2.870447 4.867531 3.270153 2.402118 3.218929 22 C 1.744284 5.041841 4.697400 2.907093 3.875387 23 C 1.715803 6.063097 7.088766 4.511957 5.438602 24 C 2.544649 6.214491 6.694406 4.943120 5.918670 25 C 3.990984 7.241607 7.747595 6.396772 7.375025 26 C 4.709917 8.107070 9.081867 7.369671 8.334120 27 C 6.083627 9.195770 10.124802 8.699618 9.670739 28 C 6.771235 9.509502 10.016704 9.166796 10.146219 29 C 6.299688 8.789972 8.829654 8.412440 9.382628 30 C 4.983840 7.644817 7.617820 7.029081 7.998678 31 C 8.201456 10.770016 11.273602 10.593136 11.572495 32 H 7.344889 6.952139 5.484228 4.581056 3.628878 33 H 7.405182 7.244652 2.704389 4.915677 4.562574 34 H 3.021823 2.588137 4.470169 2.446276 2.848755 35 H 6.253551 2.678359 4.492657 6.023045 6.396032 36 H 3.736232 5.610197 3.080672 3.329115 4.064904 37 H 2.446172 6.671709 8.122822 5.281423 6.152207 38 H 4.436254 8.101835 9.417599 7.231709 8.163580 39 H 6.781618 9.949124 11.138501 9.495732 10.454182 40 H 7.123348 9.274627 8.971252 9.024809 9.977320 41 H 4.914167 7.233155 6.693584 6.572345 7.514833 42 H 5.277914 6.488179 2.223451 3.351337 3.508537 43 H 4.675471 6.978538 3.801550 2.605867 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633501 6.149436 0.000000 10 N 15.709126 14.235896 13.659399 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206126 14.606443 13 C 3.609266 2.432315 1.453140 4.883703 12.305922 14 C 4.483623 2.897371 2.443701 3.775356 11.366888 15 C 4.979091 3.820499 3.322887 3.616141 10.990146 16 C 5.603401 4.325781 4.244952 4.047962 11.164842 17 C 6.213400 5.297456 5.185946 4.847234 11.416528 18 C 6.500176 5.970741 5.560329 5.113777 11.274183 19 C 5.738712 5.446308 4.776189 5.062181 11.470805 20 C 4.827307 4.349553 3.566899 4.539913 11.489786 21 C 5.803855 4.365336 3.776259 2.407746 9.942121 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185052 7.243852 7.167197 2.301982 7.770077 24 C 9.314522 7.569932 7.250276 1.377211 6.861947 25 C 10.647169 8.982328 8.575868 2.457462 5.387564 26 C 11.821605 10.041538 9.746349 3.742173 4.826969 27 C 13.057444 11.341233 10.977086 4.877123 3.506036 28 C 13.241722 11.693385 11.178231 5.071625 2.591407 29 C 12.212089 10.805463 10.180850 4.217513 3.507909 30 C 10.884266 9.434225 8.843472 2.833377 4.829400 31 C 14.601943 13.098168 12.545892 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209133 33 H 2.146849 3.227252 2.130206 7.348907 14.522739 34 H 5.891920 4.292572 4.494133 4.143769 11.261404 35 H 7.545158 7.054330 6.641085 5.534021 11.012373 36 H 6.065608 4.910970 4.057118 2.556407 9.688556 37 H 10.036437 8.012956 8.054078 3.344586 7.738187 38 H 11.858617 9.955053 9.802338 4.101968 5.627791 39 H 13.965195 12.178634 11.883584 5.842834 3.485909 40 H 12.534161 11.280838 10.550584 4.846629 3.489213 41 H 10.109405 8.807078 8.109421 2.452047 5.647629 42 H 3.933077 3.308093 2.067046 4.951131 12.111000 43 H 4.152172 2.771944 2.082400 5.052842 12.335053 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610772 1.516144 0.000000 15 C 4.745273 4.148146 2.689212 1.559069 0.000000 16 C 5.149740 5.060941 3.900203 2.590422 1.483215 17 C 5.901258 5.761783 4.990850 3.821352 2.454761 18 C 6.482977 5.909523 5.304304 4.364450 2.818431 19 C 5.934553 4.986823 4.492690 3.866262 2.424448 20 C 4.979182 3.930343 3.169306 2.667261 1.473139 21 C 5.513114 4.808526 2.595698 1.470995 1.576550 22 C 6.628352 6.181036 3.869447 2.619280 2.688815 23 C 8.499575 8.397463 6.063951 4.791381 4.901579 24 C 8.811912 8.385907 6.018199 4.834594 4.749608 25 C 10.215440 9.658279 7.290320 6.184933 5.985375 26 C 11.294867 10.883308 8.485623 7.339866 7.199690 27 C 12.588262 12.073456 9.681038 8.584641 8.373848 28 C 12.909647 12.179288 9.843980 8.843320 8.524157 29 C 11.984771 11.104885 8.840734 7.917752 7.532746 30 C 10.620406 9.802194 7.516754 6.550378 6.205311 31 C 14.307136 13.514995 11.199296 10.235780 9.880953 32 H 1.080485 3.134299 4.463472 4.898273 5.531669 33 H 3.148315 1.079842 2.883101 4.049064 4.420977 34 H 5.199405 5.468769 4.173129 2.767750 2.221615 35 H 7.550239 6.961060 6.335666 5.358982 3.802494 36 H 5.990908 4.920182 2.755597 2.180561 2.208130 37 H 9.262751 9.314584 7.004136 5.731684 5.879487 38 H 11.217454 11.002308 8.604396 7.405415 7.370695 39 H 13.435945 13.014324 10.604726 9.483074 9.309742 40 H 12.417726 11.380682 9.210515 8.390050 7.932077 41 H 9.948841 8.986734 6.786685 5.913586 5.501538 42 H 4.146601 2.668468 1.085590 2.172690 2.892509 43 H 3.888874 3.185799 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061696 3.635576 2.647831 22 C 3.126720 4.172562 4.688122 4.609441 3.885941 23 C 4.788988 5.656714 6.388804 6.668649 6.161771 24 C 4.881495 5.633271 6.062122 6.221289 5.788947 25 C 6.133648 6.713282 6.954216 7.133641 6.847717 26 C 7.192544 7.748864 8.099866 8.398751 8.144049 27 C 8.398801 8.854474 9.072065 9.367146 9.201474 28 C 8.691154 9.058945 9.053573 9.246733 9.154675 29 C 7.844288 8.196952 8.049613 8.119183 8.028279 30 C 6.538608 6.990699 6.940325 6.985958 6.796456 31 C 10.052827 10.349834 10.260934 10.456583 10.431958 32 H 5.707291 6.396436 7.105496 6.703240 5.843655 33 H 5.499248 6.099103 5.993754 4.899128 3.900058 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387564 4.376973 3.700229 2.720747 37 H 5.620607 6.437069 7.257039 7.639041 7.172958 38 H 7.232996 7.853220 8.386972 8.761693 8.454711 39 H 9.252373 9.702921 9.991444 10.350719 10.192309 40 H 8.343400 8.616005 8.291097 8.269838 8.245876 41 H 5.998861 6.436881 6.242897 6.143949 5.941632 42 H 4.295639 5.226572 5.241830 4.225632 2.928674 43 H 4.685114 5.877656 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472915 5.509851 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704826 4.230439 32 H 6.346465 7.349428 9.047314 9.483745 10.918717 33 H 5.014462 6.460420 8.787085 8.611535 9.788020 34 H 2.965860 3.099623 4.347836 4.738505 6.080127 35 H 4.882073 5.318207 6.780140 6.366889 7.077236 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853569 2.728393 2.737251 2.159563 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206920 7.346632 43 H 3.051540 4.062906 6.029329 6.066407 7.330792 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254925 13.654643 12.787389 11.411860 33 H 11.073931 12.193845 12.177024 11.026339 9.779116 34 H 6.997241 8.275413 8.737821 8.029922 6.705454 35 H 8.162119 9.020700 8.931280 7.955791 6.972172 36 H 6.257555 7.314511 7.289796 6.190093 4.902506 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624317 9.729925 9.737915 8.631982 7.368876 43 H 8.451762 9.652884 9.877451 8.943530 7.634841 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464035 4.163097 0.000000 34 H 10.130252 5.620924 6.059281 0.000000 35 H 10.053593 8.144768 6.989114 4.186854 0.000000 36 H 8.603520 6.919805 4.897449 3.974545 5.127158 37 H 6.632546 9.730291 9.760057 5.053164 7.592929 38 H 4.580538 11.775566 11.293628 6.878032 8.504245 39 H 2.671745 14.059967 13.175709 9.049520 9.917656 40 H 2.673083 13.269103 11.201515 8.647803 8.139723 41 H 4.596757 10.792081 8.889413 6.311543 6.322112 42 H 11.039106 5.196736 2.577365 4.781785 6.217930 43 H 11.230188 4.791361 3.556572 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621717 2.248050 0.000000 39 H 8.318563 4.700132 2.453234 0.000000 40 H 6.499437 6.335959 4.949131 4.294179 0.000000 41 H 4.083137 4.785243 4.287364 4.948672 2.478736 42 H 2.504246 7.485123 8.874393 10.706401 8.879198 43 H 3.185300 6.905717 8.515488 10.536019 9.359238 41 42 43 41 H 0.000000 42 H 6.531315 0.000000 43 H 6.982089 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572416249 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2327 1843. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2848 1711. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 2 cycles NFock= 2 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 -0.000000812 0.000000149 -0.000000262 2 9 0.000000337 0.000001399 -0.000000257 3 9 0.000000914 -0.000000263 0.000000358 4 8 -0.000000482 -0.000000128 -0.000000102 5 1 -0.000000475 -0.000000126 -0.000000098 6 7 0.000000379 -0.000000444 0.000000270 7 7 -0.000000086 -0.000000438 0.000000049 8 7 0.000000161 -0.000000534 0.000000170 9 7 -0.000000092 -0.000000078 -0.000000019 10 7 -0.000000110 0.000000060 0.000000085 11 6 0.000000035 -0.000000339 0.000000087 12 6 0.000000396 -0.000000637 0.000000253 13 6 0.000000066 -0.000000698 0.000000197 14 6 -0.000000070 -0.000000236 0.000000059 15 6 0.000000328 0.000000169 0.000000040 16 6 0.000000204 0.000000605 -0.000000082 17 6 0.000000458 0.000000904 -0.000000076 18 6 0.000000971 0.000000943 0.000000023 19 6 0.000001253 0.000000410 0.000000225 20 6 0.000000740 0.000000126 0.000000200 21 6 0.000000075 -0.000000231 0.000000090 22 6 -0.000000250 -0.000000083 -0.000000086 23 6 -0.000000873 0.000000169 -0.000000322 24 6 -0.000000496 0.000000007 -0.000000158 25 6 -0.000000409 0.000000053 -0.000000134 26 6 -0.000000817 0.000000167 -0.000000190 27 6 -0.000000640 0.000000418 -0.000000168 28 6 -0.000000272 0.000000071 0.000000047 29 6 0.000000010 -0.000000229 0.000000248 30 6 0.000000035 -0.000000025 0.000000089 31 6 -0.000000055 -0.000000158 -0.000000518 32 1 -0.000000173 -0.000000169 -0.000000018 33 1 0.000000768 -0.000000819 0.000000427 34 1 -0.000000183 0.000000659 -0.000000224 35 1 0.000001097 0.000001172 0.000000072 36 1 0.000000297 -0.000000472 0.000000190 37 1 -0.000001169 0.000000311 -0.000000413 38 1 -0.000001090 0.000000273 -0.000000407 39 1 -0.000000923 0.000000280 -0.000000398 40 1 0.000000448 -0.000000253 0.000000144 41 1 0.000000304 -0.000000200 0.000000113 42 1 0.000000395 -0.000000827 0.000000320 43 1 -0.000000193 -0.000000958 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001399 RMS 0.000000461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000068 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 73 DE= -5.64D-11 DEPred=-6.85D-12 R= 8.23D+00 Trust test= 8.23D+00 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00059 0.00261 0.00415 0.00765 0.01084 Eigenvalues --- 0.01308 0.01540 0.01624 0.01682 0.01823 Eigenvalues --- 0.01908 0.01951 0.01982 0.02102 0.02113 Eigenvalues --- 0.02126 0.02171 0.02200 0.02204 0.02224 Eigenvalues --- 0.02232 0.02238 0.02248 0.02396 0.02470 Eigenvalues --- 0.02514 0.02543 0.02581 0.02627 0.02655 Eigenvalues --- 0.02862 0.03803 0.04401 0.05269 0.05705 Eigenvalues --- 0.05816 0.05880 0.06593 0.06632 0.07472 Eigenvalues --- 0.08212 0.08466 0.09280 0.10382 0.12384 Eigenvalues --- 0.13157 0.14119 0.15762 0.15899 0.15990 Eigenvalues --- 0.15999 0.16001 0.16010 0.16029 0.16091 Eigenvalues --- 0.16676 0.17908 0.18844 0.19678 0.21011 Eigenvalues --- 0.21991 0.22552 0.22839 0.22919 0.23853 Eigenvalues --- 0.23955 0.24244 0.24339 0.24522 0.25000 Eigenvalues --- 0.25163 0.25778 0.25909 0.26967 0.28119 Eigenvalues --- 0.29096 0.29737 0.30755 0.31797 0.32715 Eigenvalues --- 0.33233 0.34188 0.34377 0.35004 0.35108 Eigenvalues --- 0.35220 0.35337 0.35368 0.35435 0.35470 Eigenvalues --- 0.35502 0.35615 0.35642 0.35750 0.35883 Eigenvalues --- 0.36106 0.36245 0.36728 0.41608 0.42666 Eigenvalues --- 0.42909 0.43410 0.44564 0.46130 0.46843 Eigenvalues --- 0.46949 0.48292 0.48470 0.49062 0.49671 Eigenvalues --- 0.50225 0.51378 0.51799 0.53222 0.53944 Eigenvalues --- 0.54571 0.56413 0.57125 0.58941 0.60491 Eigenvalues --- 0.64924 0.67891 1.32861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-9.73733910D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45828 0.54172 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 -0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.033098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681363 5.296136 7.291138 2 9 0 -1.137527 7.905039 3.756133 3 9 0 3.818376 9.714338 3.895166 4 8 0 3.133387 5.687220 4.876692 5 1 0 3.391141 5.429055 3.965713 6 7 0 5.358894 7.366253 0.981253 7 7 0 4.540804 5.973080 2.545045 8 7 0 5.011681 7.104851 3.122682 9 7 0 2.004544 7.550153 8.468184 10 7 0 -0.402239 9.353911 15.460037 11 6 0 4.769144 6.181531 1.262315 12 6 0 5.489057 7.920787 2.171437 13 6 0 4.924410 7.275526 4.563123 14 6 0 3.515672 7.001724 5.052188 15 6 0 2.372615 8.051837 4.905976 16 6 0 1.032754 7.532449 4.538637 17 6 0 0.076649 8.366373 4.096372 18 6 0 0.271846 9.799011 4.214812 19 6 0 1.548664 10.216419 4.189292 20 6 0 2.585995 9.405635 4.365753 21 6 0 3.013393 7.630609 6.283466 22 6 0 2.262689 6.939591 7.351493 23 6 0 1.047635 5.496003 8.873042 24 6 0 1.313243 6.747718 9.348475 25 6 0 0.937734 7.291093 10.666803 26 6 0 0.270499 6.511183 11.617388 27 6 0 -0.076360 7.036758 12.849119 28 6 0 0.242486 8.363434 13.153811 29 6 0 0.909714 9.151788 12.212984 30 6 0 1.251802 8.616346 10.983068 31 6 0 -0.114386 8.912070 14.430058 32 1 0 4.500578 5.453278 0.510672 33 1 0 5.907928 8.892235 2.387987 34 1 0 0.829457 6.475491 4.642596 35 1 0 -0.577641 10.416253 4.500408 36 1 0 3.614112 8.436798 6.691005 37 1 0 0.524766 4.685891 9.358416 38 1 0 0.017956 5.479826 11.399626 39 1 0 -0.593017 6.424973 13.579481 40 1 0 1.156579 10.180320 12.449765 41 1 0 1.768515 9.220242 10.247967 42 1 0 5.254255 8.281107 4.805019 43 1 0 5.585833 6.551661 5.046407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220036 0.000000 3 F 5.968245 5.277676 0.000000 4 O 2.844446 4.941162 4.201223 0.000000 5 H 3.741585 5.165584 4.307105 0.981309 0.000000 6 N 7.591065 7.084754 4.046923 4.790248 4.065930 7 N 5.582119 6.119040 4.042491 2.738452 1.906827 8 N 5.633693 6.233324 2.971553 2.934999 2.478940 9 N 2.563294 5.674678 5.374585 4.200431 5.166619 10 N 9.356166 11.816144 12.316239 11.745317 12.724531 11 C 6.831179 6.639154 4.507393 3.997969 3.126255 12 C 6.899179 6.813452 2.996539 4.225684 3.718791 13 C 4.677328 6.147731 2.759942 2.414291 2.473310 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709544 3.696591 2.424019 2.484158 2.966559 16 C 3.605281 2.336933 3.596439 2.816347 3.211619 17 C 4.712535 1.342690 3.982211 4.138889 4.430662 18 C 5.632619 2.404963 3.561912 5.053051 5.374808 19 C 5.817924 3.570116 2.343115 4.847423 5.134546 20 C 5.124862 4.060547 1.354810 3.793059 4.076944 21 C 2.870447 4.867532 3.270153 2.402118 3.218930 22 C 1.744284 5.041842 4.697401 2.907093 3.875387 23 C 1.715803 6.063098 7.088766 4.511956 5.438601 24 C 2.544649 6.214496 6.694408 4.943119 5.918670 25 C 3.990984 7.241616 7.747598 6.396772 7.375025 26 C 4.709917 8.107078 9.081869 7.369670 8.334119 27 C 6.083626 9.195781 10.124805 8.699616 9.670738 28 C 6.771235 9.509517 10.016708 9.166795 10.146219 29 C 6.299688 8.789989 8.829658 8.412439 9.382627 30 C 4.983840 7.644831 7.617824 7.029080 7.998678 31 C 8.201455 10.770033 11.273606 10.593134 11.572494 32 H 7.344888 6.952149 5.484235 4.581055 3.628877 33 H 7.405178 7.244640 2.704380 4.915674 4.562571 34 H 3.021820 2.588137 4.470169 2.446276 2.848758 35 H 6.253548 2.678359 4.492657 6.023045 6.396036 36 H 3.736232 5.610197 3.080673 3.329115 4.064904 37 H 2.446172 6.671709 8.122822 5.281422 6.152206 38 H 4.436253 8.101839 9.417601 7.231708 8.163579 39 H 6.781618 9.949133 11.138503 9.495731 10.454181 40 H 7.123348 9.274646 8.971258 9.024808 9.977320 41 H 4.914167 7.233170 6.693589 6.572345 7.514834 42 H 5.277915 6.488179 2.223451 3.351338 3.508536 43 H 4.675472 6.978539 3.801550 2.605868 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633502 6.149436 0.000000 10 N 15.709126 14.235895 13.659397 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439640 12 C 1.319465 2.198255 1.341084 7.206124 14.606441 13 C 3.609266 2.432315 1.453140 4.883701 12.305917 14 C 4.483622 2.897373 2.443701 3.775355 11.366887 15 C 4.979090 3.820506 3.322889 3.616143 10.990151 16 C 5.603399 4.325790 4.244953 4.047966 11.164852 17 C 6.213398 5.297466 5.185948 4.847239 11.416542 18 C 6.500175 5.970752 5.560331 5.113782 11.274200 19 C 5.738712 5.446318 4.776191 5.062185 11.470817 20 C 4.827307 4.349562 3.566901 4.539915 11.489793 21 C 5.803854 4.365339 3.776259 2.407746 9.942121 22 C 7.095666 5.406098 5.046495 1.298624 8.870134 23 C 9.185050 7.243852 7.167197 2.301982 7.770076 24 C 9.314520 7.569932 7.250275 1.377212 6.861947 25 C 10.647168 8.982329 8.575867 2.457462 5.387563 26 C 11.821603 10.041538 9.746348 3.742173 4.826969 27 C 13.057442 11.341233 10.977084 4.877123 3.506036 28 C 13.241721 11.693385 11.178229 5.071625 2.591407 29 C 12.212089 10.805464 10.180849 4.217513 3.507909 30 C 10.884266 9.434226 8.843471 2.833378 4.829400 31 C 14.601942 13.098168 12.545890 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130206 7.348904 14.522736 34 H 5.891917 4.292579 4.494133 4.143772 11.261412 35 H 7.545158 7.054340 6.641087 5.534026 11.012393 36 H 6.065608 4.910972 4.057119 2.556406 9.688555 37 H 10.036433 8.012955 8.054077 3.344586 7.738186 38 H 11.858614 9.955053 9.802337 4.101968 5.627791 39 H 13.965193 12.178633 11.883582 5.842834 3.485909 40 H 12.534161 11.280839 10.550583 4.846629 3.489212 41 H 10.109406 8.807080 8.109420 2.452047 5.647629 42 H 3.933078 3.308094 2.067046 4.951130 12.110996 43 H 4.152173 2.771941 2.082400 5.052838 12.335043 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610769 1.516144 0.000000 15 C 4.745277 4.148143 2.689212 1.559069 0.000000 16 C 5.149744 5.060936 3.900204 2.590422 1.483215 17 C 5.901264 5.761778 4.990850 3.821352 2.454761 18 C 6.482985 5.909518 5.304305 4.364450 2.818431 19 C 5.934560 4.986819 4.492690 3.866262 2.424448 20 C 4.979188 3.930339 3.169306 2.667261 1.473139 21 C 5.513116 4.808524 2.595698 1.470995 1.576550 22 C 6.628352 6.181034 3.869446 2.619280 2.688815 23 C 8.499573 8.397460 6.063950 4.791381 4.901579 24 C 8.811912 8.385904 6.018197 4.834593 4.749610 25 C 10.215440 9.658276 7.290318 6.184933 5.985378 26 C 11.294867 10.883306 8.485621 7.339866 7.199692 27 C 12.588262 12.073453 9.681035 8.584640 8.373851 28 C 12.909648 12.179286 9.843977 8.843319 8.524162 29 C 11.984773 11.104883 8.840730 7.917752 7.532751 30 C 10.620407 9.802193 7.516750 6.550377 6.205315 31 C 14.307136 13.514992 11.199292 10.235780 9.880957 32 H 1.080485 3.134299 4.463472 4.898275 5.531675 33 H 3.148315 1.079842 2.883102 4.049060 4.420970 34 H 5.199408 5.468764 4.173129 2.767750 2.221615 35 H 7.550247 6.961055 6.335666 5.358982 3.802494 36 H 5.990910 4.920181 2.755597 2.180561 2.208130 37 H 9.262749 9.314581 7.004135 5.731684 5.879487 38 H 11.217453 11.002306 8.604394 7.405414 7.370696 39 H 13.435944 13.014321 10.604723 9.483074 9.309745 40 H 12.417728 11.380681 9.210510 8.390050 7.932083 41 H 9.948843 8.986732 6.786681 5.913586 5.501543 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185801 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061696 3.635576 2.647831 22 C 3.126720 4.172563 4.688123 4.609441 3.885941 23 C 4.788988 5.656714 6.388805 6.668649 6.161772 24 C 4.881498 5.633275 6.062127 6.221293 5.788949 25 C 6.133653 6.713289 6.954225 7.133647 6.847721 26 C 7.192548 7.748870 8.099873 8.398756 8.144052 27 C 8.398807 8.854482 9.072075 9.367153 9.201478 28 C 8.691162 9.058957 9.053587 9.246744 9.154681 29 C 7.844297 8.196966 8.049629 8.119195 8.028287 30 C 6.538616 6.990711 6.940338 6.985969 6.796462 31 C 10.052835 10.349847 10.260950 10.456594 10.431965 32 H 5.707298 6.396446 7.105507 6.703250 5.843664 33 H 5.499239 6.099092 5.993743 4.899117 3.900048 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387564 4.376973 3.700229 2.720747 37 H 5.620607 6.437069 7.257039 7.639042 7.172958 38 H 7.232998 7.853223 8.386976 8.761696 8.454713 39 H 9.252378 9.702929 9.991453 10.350725 10.192313 40 H 8.343411 8.616021 8.291115 8.269852 8.245885 41 H 5.998870 6.436895 6.242912 6.143960 5.941640 42 H 4.295639 5.226572 5.241830 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472915 5.509851 4.953686 3.761356 2.419432 30 C 5.114796 4.125741 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346467 7.349429 9.047313 9.483746 10.918718 33 H 5.014458 6.460416 8.787081 8.611532 9.788017 34 H 2.965861 3.099623 4.347836 4.738507 6.080132 35 H 4.882073 5.318208 6.780141 6.366894 7.077246 36 H 1.084846 2.122314 4.471730 3.899889 4.927738 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853568 2.728393 2.737251 2.159563 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719562 4.034854 2.670156 2.141784 42 H 2.762321 4.151344 6.480839 6.206919 7.346631 43 H 3.051539 4.062904 6.029328 6.066403 7.330786 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717997 2.453081 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654645 12.787392 11.411863 33 H 11.073928 12.193842 12.177021 11.026336 9.779113 34 H 6.997245 8.275418 8.737829 8.029931 6.705462 35 H 8.162127 9.020712 8.931296 7.955810 6.972188 36 H 6.257555 7.314510 7.289795 6.190091 4.902504 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624316 9.729923 9.737912 8.631979 7.368874 43 H 8.451757 9.652878 9.877443 8.943521 7.634833 31 32 33 34 35 31 C 0.000000 32 H 15.066866 0.000000 33 H 13.464031 4.163096 0.000000 34 H 10.130260 5.620929 6.059272 0.000000 35 H 10.053612 8.144779 6.989103 4.186854 0.000000 36 H 8.603518 6.919807 4.897446 3.974545 5.127158 37 H 6.632545 9.730289 9.760054 5.053164 7.592930 38 H 4.580538 11.775565 11.293625 6.878033 8.504249 39 H 2.671744 14.059967 13.175705 9.049525 9.917667 40 H 2.673083 13.269107 11.201512 8.647812 8.139746 41 H 4.596757 10.792085 8.889410 6.311551 6.322130 42 H 11.039103 5.196736 2.577366 4.781785 6.217930 43 H 11.230179 4.791358 3.556576 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621717 2.248050 0.000000 39 H 8.318562 4.700132 2.453234 0.000000 40 H 6.499435 6.335959 4.949131 4.294179 0.000000 41 H 4.083135 4.785244 4.287364 4.948671 2.478736 42 H 2.504247 7.485123 8.874393 10.706400 8.879194 43 H 3.185298 6.905716 8.515484 10.536013 9.359228 41 42 43 41 H 0.000000 42 H 6.531312 0.000000 43 H 6.982081 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185735 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3570341876 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000007 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1164 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3286 1791. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 Conv=0.12D-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 -0.000000812 0.000000104 -0.000000249 2 9 0.000000356 0.000001401 -0.000000234 3 9 0.000000918 -0.000000268 0.000000365 4 8 -0.000000458 -0.000000170 -0.000000148 5 1 -0.000000494 -0.000000122 -0.000000075 6 7 0.000000420 -0.000000494 0.000000190 7 7 -0.000000197 -0.000000327 0.000000007 8 7 0.000000119 -0.000000589 0.000000170 9 7 -0.000000152 -0.000000115 0.000000021 10 7 -0.000000092 -0.000000003 -0.000000107 11 6 -0.000000040 -0.000000351 0.000000110 12 6 0.000000519 -0.000000668 0.000000359 13 6 0.000000109 -0.000000702 0.000000186 14 6 -0.000000033 -0.000000232 0.000000029 15 6 0.000000322 0.000000112 0.000000038 16 6 0.000000135 0.000000630 -0.000000114 17 6 0.000000515 0.000000983 -0.000000088 18 6 0.000000947 0.000000861 0.000000079 19 6 0.000001103 0.000000499 0.000000210 20 6 0.000000858 0.000000123 0.000000166 21 6 0.000000057 -0.000000227 0.000000109 22 6 -0.000000238 -0.000000075 -0.000000058 23 6 -0.000000828 0.000000208 -0.000000283 24 6 -0.000000500 0.000000065 -0.000000137 25 6 -0.000000390 0.000000047 -0.000000131 26 6 -0.000000718 0.000000175 -0.000000333 27 6 -0.000000696 0.000000053 -0.000000255 28 6 -0.000000251 0.000000018 -0.000000090 29 6 0.000000160 -0.000000013 -0.000000036 30 6 0.000000021 -0.000000168 -0.000000020 31 6 -0.000000223 0.000000129 0.000000167 32 1 -0.000000199 -0.000000150 -0.000000023 33 1 0.000000804 -0.000000796 0.000000435 34 1 -0.000000188 0.000000651 -0.000000218 35 1 0.000001140 0.000001152 0.000000056 36 1 0.000000303 -0.000000448 0.000000200 37 1 -0.000001172 0.000000304 -0.000000417 38 1 -0.000001071 0.000000288 -0.000000373 39 1 -0.000000943 0.000000267 -0.000000317 40 1 0.000000416 -0.000000184 0.000000183 41 1 0.000000270 -0.000000191 0.000000133 42 1 0.000000396 -0.000000816 0.000000318 43 1 -0.000000194 -0.000000961 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001401 RMS 0.000000457 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 0.000000024 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 74 DE= 2.91D-11 DEPred=-1.03D-11 R=-2.82D+00 Trust test=-2.82D+00 RLast= 2.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00077 0.00252 0.00337 0.00748 0.01109 Eigenvalues --- 0.01331 0.01539 0.01583 0.01677 0.01819 Eigenvalues --- 0.01903 0.01948 0.01994 0.02109 0.02115 Eigenvalues --- 0.02126 0.02171 0.02199 0.02207 0.02224 Eigenvalues --- 0.02233 0.02241 0.02282 0.02395 0.02467 Eigenvalues --- 0.02482 0.02542 0.02565 0.02618 0.02665 Eigenvalues --- 0.02870 0.03738 0.04158 0.05128 0.05703 Eigenvalues --- 0.05823 0.05887 0.06587 0.06639 0.07472 Eigenvalues --- 0.08274 0.08479 0.09284 0.10514 0.12298 Eigenvalues --- 0.13063 0.14070 0.15791 0.15891 0.15990 Eigenvalues --- 0.16000 0.16001 0.16010 0.16026 0.16094 Eigenvalues --- 0.16773 0.17861 0.18830 0.19671 0.20999 Eigenvalues --- 0.21990 0.22460 0.22804 0.22905 0.23828 Eigenvalues --- 0.23882 0.24261 0.24311 0.24544 0.24998 Eigenvalues --- 0.25196 0.25830 0.26028 0.26764 0.28137 Eigenvalues --- 0.28949 0.29745 0.30801 0.31834 0.32702 Eigenvalues --- 0.33237 0.34176 0.34376 0.34995 0.35091 Eigenvalues --- 0.35218 0.35336 0.35367 0.35436 0.35469 Eigenvalues --- 0.35501 0.35609 0.35639 0.35746 0.35883 Eigenvalues --- 0.36108 0.36251 0.36737 0.41554 0.42337 Eigenvalues --- 0.42783 0.43181 0.44697 0.46128 0.46734 Eigenvalues --- 0.46912 0.48245 0.48479 0.49128 0.49609 Eigenvalues --- 0.50270 0.51393 0.51803 0.53208 0.53946 Eigenvalues --- 0.54552 0.56345 0.57314 0.58946 0.60655 Eigenvalues --- 0.64909 0.67850 1.32316 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-5.22719656D-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= 7.72590235D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 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2.09413 A7 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28238 A8 1.95571 0.00000 0.00000 0.00000 0.00000 1.95571 A9 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A10 2.15801 -0.00000 0.00000 0.00000 0.00000 2.15801 A11 2.12562 0.00000 0.00000 0.00000 0.00000 2.12562 A12 1.92730 -0.00000 0.00000 0.00000 0.00000 1.92730 A13 2.21085 0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 -0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 -0.00000 0.00000 -0.00000 -0.00000 1.93301 A16 1.88749 -0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A21 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A22 2.01142 -0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 0.00000 0.00000 0.00000 0.00000 2.00318 A24 2.12862 0.00000 0.00000 -0.00000 -0.00000 2.12862 A25 2.10606 0.00000 0.00000 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0.00000 0.00000 3.14116 D97 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D101 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D103 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D104 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D105 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D106 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D108 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.497874D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681376 5.296131 7.291143 2 9 0 -1.137528 7.905032 3.756144 3 9 0 3.818372 9.714337 3.895165 4 8 0 3.133392 5.687219 4.876692 5 1 0 3.391142 5.429056 3.965712 6 7 0 5.358892 7.366258 0.981249 7 7 0 4.540796 5.973087 2.545039 8 7 0 5.011679 7.104855 3.122678 9 7 0 2.004548 7.550152 8.468184 10 7 0 -0.402251 9.353918 15.460030 11 6 0 4.769136 6.181538 1.262310 12 6 0 5.489059 7.920789 2.171434 13 6 0 4.924411 7.275527 4.563120 14 6 0 3.515675 7.001723 5.052188 15 6 0 2.372616 8.051834 4.905978 16 6 0 1.032755 7.532445 4.538642 17 6 0 0.076648 8.366368 4.096380 18 6 0 0.271843 9.799005 4.214820 19 6 0 1.548660 10.216416 4.189296 20 6 0 2.585993 9.405632 4.365755 21 6 0 3.013398 7.630607 6.283467 22 6 0 2.262696 6.939589 7.351495 23 6 0 1.047646 5.495999 8.873047 24 6 0 1.313249 6.747716 9.348476 25 6 0 0.937736 7.291093 10.666803 26 6 0 0.270486 6.511188 11.617382 27 6 0 -0.076377 7.036765 12.849111 28 6 0 0.242480 8.363437 13.153807 29 6 0 0.909723 9.151786 12.212986 30 6 0 1.251815 8.616342 10.983072 31 6 0 -0.114395 8.912075 14.430053 32 1 0 4.500565 5.453288 0.510666 33 1 0 5.907936 8.892235 2.387985 34 1 0 0.829460 6.475486 4.642602 35 1 0 -0.577644 10.416246 4.500418 36 1 0 3.614116 8.436797 6.691005 37 1 0 0.524781 4.685886 9.358422 38 1 0 0.017932 5.479835 11.399616 39 1 0 -0.593046 6.424985 13.579468 40 1 0 1.156597 10.180315 12.449770 41 1 0 1.768539 9.220234 10.247975 42 1 0 5.254256 8.281108 4.805016 43 1 0 5.585836 6.551663 5.046402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220039 0.000000 3 F 5.968246 5.277676 0.000000 4 O 2.844446 4.941162 4.201223 0.000000 5 H 3.741585 5.165581 4.307103 0.981309 0.000000 6 N 7.591067 7.084758 4.046923 4.790250 4.065933 7 N 5.582119 6.119032 4.042485 2.738451 1.906826 8 N 5.633693 6.233323 2.971551 2.934999 2.478942 9 N 2.563294 5.674673 5.374585 4.200432 5.166619 10 N 9.356166 11.816127 12.316236 11.745318 12.724532 11 C 6.831181 6.639150 4.507387 3.997970 3.126256 12 C 6.899181 6.813459 2.996541 4.225687 3.718794 13 C 4.677327 6.147731 2.759942 2.414291 2.473311 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484158 2.966557 16 C 3.605284 2.336933 3.596439 2.816347 3.211616 17 C 4.712538 1.342690 3.982211 4.138890 4.430659 18 C 5.632621 2.404963 3.561912 5.053051 5.374806 19 C 5.817926 3.570116 2.343115 4.847423 5.134544 20 C 5.124863 4.060547 1.354810 3.793060 4.076942 21 C 2.870447 4.867531 3.270153 2.402118 3.218930 22 C 1.744284 5.041841 4.697401 2.907093 3.875387 23 C 1.715803 6.063095 7.088766 4.511956 5.438602 24 C 2.544649 6.214489 6.694407 4.943120 5.918670 25 C 3.990984 7.241606 7.747597 6.396772 7.375025 26 C 4.709917 8.107057 9.081867 7.369671 8.334120 27 C 6.083626 9.195759 10.124802 8.699618 9.670739 28 C 6.771235 9.509503 10.016706 9.166796 10.146219 29 C 6.299688 8.789984 8.829658 8.412440 9.382627 30 C 4.983840 7.644829 7.617823 7.029080 7.998678 31 C 8.201456 10.770017 11.273604 10.593135 11.572495 32 H 7.344889 6.952142 5.484228 4.581056 3.628877 33 H 7.405182 7.244653 2.704389 4.915677 4.562574 34 H 3.021822 2.588137 4.470169 2.446276 2.848756 35 H 6.253550 2.678360 4.492657 6.023045 6.396033 36 H 3.736232 5.610196 3.080674 3.329115 4.064904 37 H 2.446172 6.671709 8.122822 5.281422 6.152207 38 H 4.436253 8.101811 9.417598 7.231710 8.163581 39 H 6.781618 9.949106 11.138500 9.495733 10.454182 40 H 7.123348 9.274647 8.971257 9.024807 9.977319 41 H 4.914167 7.233178 6.693590 6.572344 7.514832 42 H 5.277914 6.488179 2.223452 3.351337 3.508537 43 H 4.675471 6.978539 3.801550 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633501 6.149436 0.000000 10 N 15.709127 14.235895 13.659399 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206127 14.606443 13 C 3.609266 2.432315 1.453140 4.883702 12.305921 14 C 4.483623 2.897371 2.443701 3.775356 11.366888 15 C 4.979092 3.820500 3.322888 3.616141 10.990147 16 C 5.603403 4.325783 4.244953 4.047962 11.164843 17 C 6.213402 5.297458 5.185947 4.847234 11.416529 18 C 6.500178 5.970743 5.560330 5.113777 11.274185 19 C 5.738713 5.446310 4.776189 5.062182 11.470806 20 C 4.827307 4.349554 3.566899 4.539914 11.489788 21 C 5.803856 4.365336 3.776259 2.407746 9.942121 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185052 7.243852 7.167197 2.301982 7.770077 24 C 9.314522 7.569932 7.250276 1.377212 6.861947 25 C 10.647169 8.982328 8.575868 2.457462 5.387564 26 C 11.821605 10.041539 9.746351 3.742174 4.826969 27 C 13.057445 11.341234 10.977087 4.877123 3.506036 28 C 13.241722 11.693385 11.178231 5.071625 2.591407 29 C 12.212090 10.805462 10.180848 4.217513 3.507909 30 C 10.884266 9.434224 8.843470 2.833377 4.829400 31 C 14.601943 13.098168 12.545892 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209133 33 H 2.146849 3.227252 2.130206 7.348908 14.522739 34 H 5.891921 4.292574 4.494133 4.143769 11.261405 35 H 7.545160 7.054332 6.641086 5.534020 11.012374 36 H 6.065609 4.910971 4.057118 2.556407 9.688556 37 H 10.036436 8.012955 8.054078 3.344586 7.738187 38 H 11.858618 9.955055 9.802342 4.101969 5.627791 39 H 13.965195 12.178636 11.883586 5.842834 3.485909 40 H 12.534161 11.280836 10.550581 4.846628 3.489213 41 H 10.109405 8.807076 8.109417 2.452046 5.647629 42 H 3.933077 3.308093 2.067046 4.951131 12.110999 43 H 4.152172 2.771944 2.082400 5.052841 12.335051 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610772 1.516144 0.000000 15 C 4.745274 4.148147 2.689212 1.559069 0.000000 16 C 5.149741 5.060942 3.900204 2.590422 1.483215 17 C 5.901260 5.761784 4.990850 3.821352 2.454761 18 C 6.482980 5.909524 5.304304 4.364450 2.818431 19 C 5.934555 4.986824 4.492690 3.866262 2.424448 20 C 4.979183 3.930343 3.169306 2.667261 1.473139 21 C 5.513115 4.808526 2.595698 1.470995 1.576550 22 C 6.628352 6.181036 3.869447 2.619280 2.688815 23 C 8.499574 8.397463 6.063951 4.791381 4.901579 24 C 8.811912 8.385907 6.018199 4.834594 4.749608 25 C 10.215440 9.658279 7.290320 6.184933 5.985375 26 C 11.294868 10.883309 8.485626 7.339867 7.199687 27 C 12.588263 12.073457 9.681040 8.584642 8.373846 28 C 12.909648 12.179288 9.843980 8.843320 8.524158 29 C 11.984771 11.104884 8.840731 7.917751 7.532750 30 C 10.620406 9.802193 7.516750 6.550377 6.205315 31 C 14.307136 13.514995 11.199296 10.235780 9.880953 32 H 1.080485 3.134299 4.463472 4.898273 5.531670 33 H 3.148315 1.079842 2.883101 4.049064 4.420978 34 H 5.199406 5.468769 4.173129 2.767750 2.221615 35 H 7.550242 6.961061 6.335666 5.358982 3.802494 36 H 5.990909 4.920183 2.755597 2.180561 2.208130 37 H 9.262751 9.314583 7.004135 5.731684 5.879487 38 H 11.217455 11.002311 8.604402 7.405417 7.370689 39 H 13.435946 13.014326 10.604730 9.483075 9.309738 40 H 12.417726 11.380680 9.210509 8.390049 7.932083 41 H 9.948841 8.986732 6.786678 5.913584 5.501545 42 H 4.146601 2.668468 1.085590 2.172690 2.892509 43 H 3.888874 3.185799 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061696 3.635576 2.647831 22 C 3.126719 4.172562 4.688122 4.609441 3.885941 23 C 4.788987 5.656713 6.388804 6.668648 6.161772 24 C 4.881494 5.633270 6.062122 6.221289 5.788948 25 C 6.133648 6.713281 6.954216 7.133641 6.847718 26 C 7.192537 7.748854 8.099856 8.398744 8.144046 27 C 8.398796 8.854465 9.072056 9.367140 9.201472 28 C 8.691154 9.058946 9.053575 9.246734 9.154676 29 C 7.844295 8.196962 8.049624 8.119192 8.028285 30 C 6.538616 6.990710 6.940336 6.985967 6.796462 31 C 10.052828 10.349835 10.260936 10.456584 10.431960 32 H 5.707292 6.396438 7.105498 6.703241 5.843656 33 H 5.499249 6.099104 5.993755 4.899128 3.900058 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376973 3.700229 2.720747 37 H 5.620606 6.437069 7.257038 7.639041 7.172958 38 H 7.232983 7.853201 8.386954 8.761680 8.454705 39 H 9.252364 9.702907 9.991430 10.350709 10.192304 40 H 8.343411 8.616021 8.291115 8.269852 8.245885 41 H 5.998875 6.436902 6.242919 6.143966 5.941643 42 H 4.295639 5.226572 5.241830 4.225632 2.928674 43 H 4.685114 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346465 7.349428 9.047314 9.483745 10.918717 33 H 5.014462 6.460420 8.787085 8.611535 9.788021 34 H 2.965860 3.099623 4.347835 4.738504 6.080126 35 H 4.882072 5.318206 6.780139 6.366888 7.077235 36 H 1.084846 2.122314 4.471730 3.899890 4.927739 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141513 5.894713 4.628747 3.402129 41 H 4.449035 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206920 7.346633 43 H 3.051539 4.062905 6.029329 6.066406 7.330791 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254924 13.654643 12.787389 11.411861 33 H 11.073933 12.193847 12.177025 11.026338 9.779115 34 H 6.997235 8.275408 8.737822 8.029928 6.705461 35 H 8.162106 9.020689 8.931280 7.955804 6.972185 36 H 6.257557 7.314513 7.289796 6.190091 4.902503 37 H 2.915355 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624321 9.729928 9.737915 8.631979 7.368872 43 H 8.451767 9.652888 9.877449 8.943523 7.634834 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464035 4.163096 0.000000 34 H 10.130253 5.620925 6.059281 0.000000 35 H 10.053595 8.144771 6.989115 4.186854 0.000000 36 H 8.603519 6.919805 4.897449 3.974545 5.127157 37 H 6.632546 9.730290 9.760057 5.053163 7.592929 38 H 4.580538 11.775565 11.293631 6.878019 8.504222 39 H 2.671745 14.059966 13.175711 9.049511 9.917638 40 H 2.673083 13.269104 11.201513 8.647813 8.139745 41 H 4.596757 10.792082 8.889411 6.311555 6.322138 42 H 11.039106 5.196736 2.577365 4.781785 6.217930 43 H 11.230186 4.791361 3.556572 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621721 2.248049 0.000000 39 H 8.318565 4.700131 2.453234 0.000000 40 H 6.499433 6.335960 4.949131 4.294179 0.000000 41 H 4.083132 4.785244 4.287364 4.948672 2.478736 42 H 2.504246 7.485123 8.874399 10.706406 8.879192 43 H 3.185299 6.905717 8.515498 10.536026 9.359228 41 42 43 41 H 0.000000 42 H 6.531307 0.000000 43 H 6.982077 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571954586 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000020 -0.000013 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3013. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2082 300. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3013. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1189 250. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000786 0.000000156 -0.000000269 2 9 0.000000277 0.000001393 -0.000000265 3 9 0.000000887 -0.000000279 0.000000350 4 8 -0.000000468 -0.000000123 -0.000000107 5 1 -0.000000494 -0.000000115 -0.000000095 6 7 0.000000391 -0.000000483 0.000000260 7 7 -0.000000173 -0.000000425 0.000000033 8 7 0.000000163 -0.000000540 0.000000217 9 7 -0.000000108 -0.000000074 -0.000000095 10 7 -0.000000086 0.000000005 -0.000000062 11 6 0.000000000 -0.000000298 0.000000061 12 6 0.000000479 -0.000000651 0.000000242 13 6 0.000000054 -0.000000703 0.000000224 14 6 -0.000000096 -0.000000173 0.000000073 15 6 0.000000289 0.000000135 -0.000000038 16 6 0.000000274 0.000000606 -0.000000032 17 6 0.000000514 0.000000868 -0.000000060 18 6 0.000000931 0.000000932 0.000000025 19 6 0.000001218 0.000000540 0.000000178 20 6 0.000000835 -0.000000002 0.000000293 21 6 0.000000085 -0.000000265 0.000000114 22 6 -0.000000246 -0.000000055 -0.000000091 23 6 -0.000000886 0.000000144 -0.000000348 24 6 -0.000000458 0.000000026 -0.000000130 25 6 -0.000000415 0.000000054 -0.000000131 26 6 -0.000000755 0.000000150 -0.000000190 27 6 -0.000000638 0.000000279 -0.000000194 28 6 -0.000000230 0.000000007 -0.000000131 29 6 0.000000031 -0.000000142 0.000000127 30 6 -0.000000009 -0.000000019 0.000000063 31 6 -0.000000163 0.000000022 -0.000000090 32 1 -0.000000182 -0.000000159 -0.000000009 33 1 0.000000790 -0.000000814 0.000000436 34 1 -0.000000185 0.000000711 -0.000000230 35 1 0.000001101 0.000001171 0.000000067 36 1 0.000000290 -0.000000489 0.000000184 37 1 -0.000001174 0.000000300 -0.000000403 38 1 -0.000001052 0.000000256 -0.000000380 39 1 -0.000000907 0.000000266 -0.000000344 40 1 0.000000410 -0.000000218 0.000000157 41 1 0.000000279 -0.000000186 0.000000107 42 1 0.000000395 -0.000000846 0.000000312 43 1 -0.000000182 -0.000000964 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001393 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000031 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 75 DE= -3.32D-11 DEPred=-1.50D-12 R= 2.22D+01 Trust test= 2.22D+01 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00086 0.00287 0.00308 0.00744 0.01104 Eigenvalues --- 0.01314 0.01538 0.01596 0.01679 0.01821 Eigenvalues --- 0.01907 0.01949 0.01988 0.02105 0.02113 Eigenvalues --- 0.02126 0.02171 0.02200 0.02211 0.02224 Eigenvalues --- 0.02233 0.02242 0.02274 0.02393 0.02474 Eigenvalues --- 0.02482 0.02540 0.02573 0.02621 0.02663 Eigenvalues --- 0.02844 0.03738 0.04259 0.05189 0.05707 Eigenvalues --- 0.05818 0.05879 0.06586 0.06639 0.07471 Eigenvalues --- 0.08244 0.08533 0.09285 0.10519 0.12398 Eigenvalues --- 0.13096 0.14119 0.15782 0.15901 0.15990 Eigenvalues --- 0.15999 0.16001 0.16010 0.16028 0.16094 Eigenvalues --- 0.16750 0.17891 0.18827 0.19655 0.21009 Eigenvalues --- 0.21993 0.22495 0.22828 0.22917 0.23841 Eigenvalues --- 0.23928 0.24257 0.24341 0.24542 0.24998 Eigenvalues --- 0.25186 0.25817 0.25959 0.26844 0.28136 Eigenvalues --- 0.29049 0.29742 0.30747 0.31815 0.32715 Eigenvalues --- 0.33253 0.34207 0.34377 0.34998 0.35102 Eigenvalues --- 0.35242 0.35345 0.35371 0.35439 0.35471 Eigenvalues --- 0.35502 0.35619 0.35641 0.35743 0.35882 Eigenvalues --- 0.36108 0.36256 0.36747 0.41575 0.42712 Eigenvalues --- 0.43042 0.43121 0.44644 0.46127 0.46787 Eigenvalues --- 0.46926 0.48340 0.48563 0.49113 0.49668 Eigenvalues --- 0.50258 0.51411 0.51805 0.53247 0.53856 Eigenvalues --- 0.54585 0.56375 0.57182 0.58967 0.60575 Eigenvalues --- 0.64923 0.67967 1.32699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.41582651D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.63341175D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 -0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R20 2.06580 0.00000 0.00000 0.00000 0.00000 2.06580 R21 2.94621 -0.00000 0.00000 0.00000 0.00000 2.94621 R22 2.77978 -0.00000 0.00000 -0.00000 -0.00000 2.77978 R23 2.80287 -0.00000 0.00000 -0.00000 -0.00000 2.80287 R24 2.78383 -0.00000 0.00000 -0.00000 -0.00000 2.78383 R25 2.97925 -0.00000 0.00000 -0.00000 -0.00000 2.97925 R26 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74146 0.00000 0.00000 -0.00000 -0.00000 2.74146 R29 2.53896 0.00000 0.00000 0.00000 0.00000 2.53896 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51026 -0.00000 0.00000 0.00000 0.00000 2.51026 R32 2.79126 -0.00000 0.00000 -0.00000 -0.00000 2.79126 R33 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R34 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78647 0.00000 0.00000 0.00000 0.00000 2.78647 R37 2.64364 0.00000 0.00000 0.00000 0.00000 2.64364 R38 2.64221 0.00000 0.00000 0.00000 0.00000 2.64221 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R41 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R44 2.71040 -0.00000 0.00000 0.00000 0.00000 2.71040 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R47 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A1 1.55224 0.00000 0.00000 -0.00000 -0.00000 1.55224 A2 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A3 1.79634 0.00000 0.00000 -0.00000 -0.00000 1.79634 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.90655 -0.00000 0.00000 0.00000 0.00000 1.90655 A6 2.09413 0.00000 0.00000 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D77 1.21497 0.00000 0.00000 0.00000 0.00000 1.21497 D78 -1.95158 -0.00000 0.00000 0.00000 0.00000 -1.95158 D79 -2.71208 0.00000 0.00000 0.00000 0.00000 -2.71208 D80 0.40456 -0.00000 0.00000 0.00000 0.00000 0.40456 D81 0.00756 0.00000 0.00000 0.00000 0.00000 0.00756 D82 -3.13545 0.00000 0.00000 -0.00000 -0.00000 -3.13545 D83 -3.13925 -0.00000 0.00000 0.00001 0.00001 -3.13924 D84 0.00093 0.00000 0.00000 0.00001 0.00001 0.00093 D85 -3.10785 0.00000 0.00000 0.00008 0.00008 -3.10776 D86 0.03387 0.00000 0.00000 0.00008 0.00008 0.03395 D87 0.03523 0.00000 0.00000 0.00009 0.00009 0.03532 D88 -3.10624 0.00000 0.00000 0.00009 0.00009 -3.10616 D89 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 D90 0.00379 -0.00000 0.00000 0.00001 0.00001 0.00380 D91 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00142 D92 -3.13792 0.00000 0.00000 0.00001 0.00001 -3.13791 D93 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D94 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D95 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D96 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D97 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13839 -0.00000 0.00000 -0.00001 -0.00001 3.13838 D100 -0.00201 -0.00000 0.00000 -0.00001 -0.00001 -0.00202 D101 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D103 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D104 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D105 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D106 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.432264D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681354 5.296136 7.291134 2 9 0 -1.137521 7.905081 3.756136 3 9 0 3.818399 9.714331 3.895176 4 8 0 3.133372 5.687218 4.876686 5 1 0 3.391121 5.429055 3.965706 6 7 0 5.358895 7.366246 0.981253 7 7 0 4.540786 5.973077 2.545037 8 7 0 5.011679 7.104838 3.122681 9 7 0 2.004545 7.550149 8.468184 10 7 0 -0.402256 9.353913 15.460030 11 6 0 4.769129 6.181530 1.262309 12 6 0 5.489066 7.920772 2.171439 13 6 0 4.924409 7.275507 4.563122 14 6 0 3.515670 7.001717 5.052187 15 6 0 2.372622 8.051842 4.905980 16 6 0 1.032757 7.532468 4.538640 17 6 0 0.076660 8.366403 4.096377 18 6 0 0.271870 9.799038 4.214819 19 6 0 1.548693 10.216434 4.189300 20 6 0 2.586016 9.405639 4.365761 21 6 0 3.013397 7.630602 6.283468 22 6 0 2.262687 6.939587 7.351492 23 6 0 1.047627 5.496002 8.873040 24 6 0 1.313242 6.747715 9.348474 25 6 0 0.937733 7.291090 10.666802 26 6 0 0.270567 6.511156 11.617417 27 6 0 -0.076297 7.036733 12.849146 28 6 0 0.242477 8.363433 13.153807 29 6 0 0.909639 9.151810 12.212952 30 6 0 1.251732 8.616366 10.983038 31 6 0 -0.114399 8.912070 14.430053 32 1 0 4.500553 5.453285 0.510662 33 1 0 5.907950 8.892213 2.387994 34 1 0 0.829449 6.475512 4.642598 35 1 0 -0.577611 10.416288 4.500415 36 1 0 3.614124 8.436784 6.691009 37 1 0 0.524748 4.685894 9.358409 38 1 0 0.018085 5.479779 11.399680 39 1 0 -0.592900 6.424930 13.579530 40 1 0 1.156449 10.180360 12.449710 41 1 0 1.768395 9.220280 10.247916 42 1 0 5.254265 8.281083 4.805023 43 1 0 5.585826 6.551633 5.046403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220044 0.000000 3 F 5.968245 5.277676 0.000000 4 O 2.844444 4.941161 4.201222 0.000000 5 H 3.741583 5.165580 4.307103 0.981309 0.000000 6 N 7.591065 7.084754 4.046923 4.790249 4.065932 7 N 5.582118 6.119034 4.042487 2.738451 1.906827 8 N 5.633691 6.233323 2.971552 2.934999 2.478941 9 N 2.563294 5.674676 5.374584 4.200431 5.166618 10 N 9.356166 11.816127 12.316236 11.745318 12.724532 11 C 6.831179 6.639150 4.507389 3.997970 3.126256 12 C 6.899179 6.813455 2.996540 4.225686 3.718793 13 C 4.677325 6.147730 2.759941 2.414291 2.473311 14 C 3.359554 4.914061 2.964557 1.380167 1.915521 15 C 3.709546 3.696591 2.424019 2.484159 2.966558 16 C 3.605286 2.336933 3.596439 2.816347 3.211617 17 C 4.712543 1.342690 3.982211 4.138889 4.430659 18 C 5.632627 2.404963 3.561912 5.053051 5.374805 19 C 5.817930 3.570116 2.343114 4.847423 5.134544 20 C 5.124865 4.060547 1.354810 3.793059 4.076943 21 C 2.870447 4.867532 3.270152 2.402118 3.218930 22 C 1.744284 5.041843 4.697400 2.907092 3.875387 23 C 1.715803 6.063104 7.088766 4.511955 5.438600 24 C 2.544649 6.214497 6.694407 4.943118 5.918669 25 C 3.990984 7.241614 7.747597 6.396771 7.375024 26 C 4.709917 8.107125 9.081875 7.369666 8.334116 27 C 6.083626 9.195817 10.124809 8.699614 9.670735 28 C 6.771235 9.509506 10.016706 9.166796 10.146219 29 C 6.299688 8.789934 8.829650 8.412443 9.382630 30 C 4.983840 7.644774 7.617814 7.029083 7.998681 31 C 8.201455 10.770019 11.273604 10.593135 11.572495 32 H 7.344888 6.952142 5.484231 4.581056 3.628877 33 H 7.405179 7.244647 2.704385 4.915676 4.562573 34 H 3.021823 2.588137 4.470170 2.446276 2.848758 35 H 6.253559 2.678359 4.492657 6.023045 6.396033 36 H 3.736231 5.610198 3.080672 3.329114 4.064904 37 H 2.446172 6.671714 8.122822 5.281421 6.152206 38 H 4.436253 8.101930 9.417611 7.231701 8.163573 39 H 6.781617 9.949197 11.138512 9.495727 10.454177 40 H 7.123348 9.274558 8.971244 9.024813 9.977324 41 H 4.914168 7.233070 6.693572 6.572351 7.514838 42 H 5.277912 6.488179 2.223450 3.351337 3.508537 43 H 4.675467 6.978538 3.801549 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633502 6.149436 0.000000 10 N 15.709127 14.235897 13.659400 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439641 12 C 1.319465 2.198255 1.341084 7.206125 14.606444 13 C 3.609266 2.432315 1.453140 4.883702 12.305923 14 C 4.483623 2.897372 2.443701 3.775355 11.366889 15 C 4.979091 3.820504 3.322889 3.616141 10.990146 16 C 5.603401 4.325786 4.244953 4.047962 11.164841 17 C 6.213398 5.297460 5.185946 4.847237 11.416530 18 C 6.500173 5.970745 5.560330 5.113783 11.274190 19 C 5.738709 5.446311 4.776189 5.062186 11.470810 20 C 4.827306 4.349557 3.566900 4.539914 11.489789 21 C 5.803855 4.365337 3.776259 2.407746 9.942122 22 C 7.095667 5.406097 5.046495 1.298624 8.870134 23 C 9.185050 7.243851 7.167196 2.301982 7.770076 24 C 9.314520 7.569932 7.250275 1.377211 6.861947 25 C 10.647168 8.982328 8.575867 2.457463 5.387563 26 C 11.821601 10.041533 9.746340 3.742173 4.826969 27 C 13.057441 11.341229 10.977079 4.877123 3.506036 28 C 13.241722 11.693386 11.178232 5.071625 2.591407 29 C 12.212092 10.805469 10.180858 4.217514 3.507909 30 C 10.884269 9.434231 8.843480 2.833379 4.829400 31 C 14.601943 13.098169 12.545893 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348906 14.522740 34 H 5.891922 4.292578 4.494135 4.143767 11.261400 35 H 7.545155 7.054333 6.641085 5.534029 11.012382 36 H 6.065608 4.910971 4.057118 2.556407 9.688558 37 H 10.036434 8.012954 8.054077 3.344586 7.738185 38 H 11.858611 9.955043 9.802322 4.101966 5.627792 39 H 13.965190 12.178627 11.883572 5.842833 3.485909 40 H 12.534166 11.280848 10.550598 4.846631 3.489212 41 H 10.109411 8.807089 8.109437 2.452050 5.647629 42 H 3.933077 3.308094 2.067046 4.951131 12.111002 43 H 4.152173 2.771943 2.082400 5.052839 12.335052 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745276 4.148146 2.689213 1.559069 0.000000 16 C 5.149743 5.060940 3.900204 2.590422 1.483215 17 C 5.901260 5.761780 4.990850 3.821352 2.454761 18 C 6.482978 5.909519 5.304304 4.364450 2.818432 19 C 5.934554 4.986820 4.492690 3.866262 2.424448 20 C 4.979184 3.930341 3.169306 2.667261 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576549 22 C 6.628352 6.181035 3.869446 2.619280 2.688815 23 C 8.499573 8.397460 6.063948 4.791380 4.901581 24 C 8.811912 8.385905 6.018196 4.834593 4.749609 25 C 10.215440 9.658277 7.290318 6.184933 5.985376 26 C 11.294865 10.883301 8.485609 7.339863 7.199704 27 C 12.588261 12.073450 9.681026 8.584638 8.373860 28 C 12.909648 12.179288 9.843980 8.843320 8.524158 29 C 11.984774 11.104890 8.840746 7.917756 7.532735 30 C 10.620409 9.802200 7.516767 6.550381 6.205297 31 C 14.307137 13.514995 11.199297 10.235781 9.880953 32 H 1.080485 3.134299 4.463472 4.898274 5.531673 33 H 3.148314 1.079842 2.883101 4.049062 4.420975 34 H 5.199409 5.468769 4.173130 2.767750 2.221615 35 H 7.550240 6.961056 6.335666 5.358983 3.802495 36 H 5.990909 4.920181 2.755597 2.180561 2.208130 37 H 9.262750 9.314581 7.004134 5.731683 5.879487 38 H 11.217449 11.002296 8.604370 7.405408 7.370719 39 H 13.435942 13.014315 10.604706 9.483070 9.309761 40 H 12.417731 11.380692 9.210536 8.390056 7.932057 41 H 9.948846 8.986745 6.786711 5.913593 5.501511 42 H 4.146601 2.668467 1.085590 2.172690 2.892509 43 H 3.888874 3.185800 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343558 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061699 3.635578 2.647831 22 C 3.126719 4.172564 4.688126 4.609444 3.885941 23 C 4.788991 5.656720 6.388813 6.668655 6.161774 24 C 4.881497 5.633277 6.062132 6.221296 5.788950 25 C 6.133650 6.713288 6.954227 7.133649 6.847720 26 C 7.192572 7.748909 8.099915 8.398786 8.144068 27 C 8.398825 8.854512 9.072108 9.367177 9.201491 28 C 8.691154 9.058949 9.053582 9.246740 9.154678 29 C 7.844265 8.196921 8.049583 8.119163 8.028267 30 C 6.538582 6.990664 6.940290 6.985934 6.796442 31 C 10.052826 10.349837 10.260942 10.456589 10.431961 32 H 5.707295 6.396439 7.105498 6.703242 5.843658 33 H 5.499245 6.099098 5.993748 4.899122 3.900054 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387565 4.376976 3.700231 2.720747 37 H 5.620608 6.437073 7.257045 7.639046 7.172960 38 H 7.233047 7.853297 8.387052 8.761749 8.454742 39 H 9.252410 9.702980 9.991509 10.350765 10.192334 40 H 8.343360 8.615948 8.291039 8.269796 8.245853 41 H 5.998809 6.436809 6.242821 6.143893 5.941600 42 H 4.295639 5.226572 5.241830 4.225632 2.928674 43 H 4.685114 5.877656 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101417 4.727601 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214921 4.270555 2.796157 29 C 6.472917 5.509852 4.953685 3.761356 2.419432 30 C 5.114798 4.125742 3.772323 2.483433 1.398198 31 C 8.819984 7.723163 6.625724 5.704825 4.230439 32 H 6.346466 7.349428 9.047313 9.483745 10.918718 33 H 5.014460 6.460418 8.787082 8.611533 9.788019 34 H 2.965859 3.099621 4.347836 4.738504 6.080126 35 H 4.882076 5.318212 6.780151 6.366901 7.077250 36 H 1.084846 2.122314 4.471729 3.899889 4.927740 37 H 4.931526 3.482425 1.079472 2.207471 2.944400 38 H 6.306629 4.853567 2.728394 2.737250 2.159562 39 H 8.227488 6.870787 5.070039 4.651817 3.402507 40 H 6.926187 6.141514 5.894712 4.628747 3.402129 41 H 4.449040 3.719564 4.034853 2.670157 2.141784 42 H 2.762320 4.151344 6.480837 6.206918 7.346631 43 H 3.051539 4.062904 6.029324 6.066402 7.330787 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654644 12.787390 11.411861 33 H 11.073923 12.193839 12.177025 11.026346 9.779123 34 H 6.997265 8.275432 8.737819 8.029899 6.705428 35 H 8.162180 9.020754 8.931291 7.955756 6.972131 36 H 6.257549 7.314506 7.289798 6.190102 4.902516 37 H 2.915357 4.251228 5.292355 5.314223 4.314688 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624303 9.729913 9.737916 8.631996 7.368891 43 H 8.451736 9.652862 9.877449 8.943549 7.634862 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464036 4.163096 0.000000 34 H 10.130249 5.620929 6.059279 0.000000 35 H 10.053604 8.144770 6.989108 4.186854 0.000000 36 H 8.603522 6.919805 4.897447 3.974543 5.127162 37 H 6.632544 9.730290 9.760055 5.053163 7.592939 38 H 4.580539 11.775565 11.293613 6.878078 8.504342 39 H 2.671745 14.059967 13.175698 9.049552 9.917737 40 H 2.673083 13.269105 11.201527 8.647765 8.139651 41 H 4.596757 10.792083 8.889427 6.311495 6.322021 42 H 11.039108 5.196736 2.577365 4.781785 6.217931 43 H 11.230187 4.791360 3.556574 4.774094 7.295314 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621704 2.248054 0.000000 39 H 8.318554 4.700133 2.453235 0.000000 40 H 6.499451 6.335957 4.949131 4.294179 0.000000 41 H 4.083157 4.785241 4.287365 4.948672 2.478736 42 H 2.504246 7.485121 8.874367 10.706383 8.879222 43 H 3.185298 6.905714 8.515441 10.535984 9.359273 41 42 43 41 H 0.000000 42 H 6.531345 0.000000 43 H 6.982133 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185737 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571283414 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000065 0.000049 -0.000033 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 5.07D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3237. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1168 228. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 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 -0.000000813 0.000000074 -0.000000189 2 9 0.000000472 0.000001443 -0.000000205 3 9 0.000001134 -0.000000224 0.000000290 4 8 -0.000000440 -0.000000190 -0.000000257 5 1 -0.000000504 -0.000000103 -0.000000004 6 7 0.000000457 -0.000000435 0.000000236 7 7 -0.000000183 -0.000000347 -0.000000045 8 7 0.000000150 -0.000000490 0.000000235 9 7 -0.000000135 -0.000000114 -0.000000005 10 7 -0.000000131 0.000000054 0.000000058 11 6 -0.000000090 -0.000000475 0.000000148 12 6 0.000000492 -0.000000658 0.000000303 13 6 0.000000117 -0.000000723 0.000000122 14 6 -0.000000116 -0.000000115 0.000000095 15 6 0.000000427 -0.000000044 -0.000000028 16 6 0.000000082 0.000000695 -0.000000137 17 6 0.000000405 0.000000965 -0.000000130 18 6 0.000001029 0.000000873 0.000000156 19 6 0.000000945 0.000000572 0.000000167 20 6 0.000000664 0.000000046 0.000000259 21 6 0.000000077 -0.000000251 0.000000122 22 6 -0.000000224 -0.000000021 -0.000000055 23 6 -0.000000825 0.000000210 -0.000000330 24 6 -0.000000526 0.000000022 -0.000000097 25 6 -0.000000399 0.000000043 -0.000000125 26 6 -0.000000702 0.000000189 -0.000000349 27 6 -0.000000705 0.000000165 -0.000000194 28 6 -0.000000281 0.000000037 0.000000016 29 6 0.000000134 -0.000000042 0.000000054 30 6 0.000000009 -0.000000179 -0.000000004 31 6 -0.000000122 -0.000000016 -0.000000224 32 1 -0.000000207 -0.000000164 -0.000000040 33 1 0.000000796 -0.000000785 0.000000462 34 1 -0.000000182 0.000000618 -0.000000215 35 1 0.000001184 0.000001100 0.000000027 36 1 0.000000304 -0.000000445 0.000000206 37 1 -0.000001171 0.000000322 -0.000000406 38 1 -0.000001096 0.000000301 -0.000000384 39 1 -0.000000948 0.000000286 -0.000000353 40 1 0.000000431 -0.000000218 0.000000179 41 1 0.000000293 -0.000000201 0.000000135 42 1 0.000000404 -0.000000809 0.000000333 43 1 -0.000000207 -0.000000969 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001443 RMS 0.000000460 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 0.000000042 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 76 DE= 7.59D-11 DEPred=-1.43D-11 R=-5.30D+00 Trust test=-5.30D+00 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00084 0.00272 0.00312 0.00745 0.01103 Eigenvalues --- 0.01326 0.01541 0.01604 0.01666 0.01820 Eigenvalues --- 0.01906 0.01953 0.01986 0.02107 0.02112 Eigenvalues --- 0.02126 0.02171 0.02199 0.02207 0.02224 Eigenvalues --- 0.02233 0.02241 0.02269 0.02394 0.02475 Eigenvalues --- 0.02492 0.02543 0.02567 0.02617 0.02675 Eigenvalues --- 0.02843 0.03762 0.04317 0.05264 0.05705 Eigenvalues --- 0.05818 0.05876 0.06581 0.06640 0.07477 Eigenvalues --- 0.08245 0.08488 0.09291 0.10448 0.12290 Eigenvalues --- 0.13104 0.14326 0.15767 0.15892 0.15990 Eigenvalues --- 0.16000 0.16001 0.16010 0.16027 0.16094 Eigenvalues --- 0.16742 0.17881 0.18851 0.19689 0.21001 Eigenvalues --- 0.21981 0.22518 0.22821 0.22916 0.23842 Eigenvalues --- 0.23943 0.24259 0.24322 0.24539 0.24999 Eigenvalues --- 0.25193 0.25814 0.25994 0.26959 0.28137 Eigenvalues --- 0.29175 0.29730 0.30722 0.31822 0.32724 Eigenvalues --- 0.33236 0.34238 0.34377 0.35003 0.35114 Eigenvalues --- 0.35229 0.35337 0.35370 0.35437 0.35469 Eigenvalues --- 0.35500 0.35619 0.35640 0.35742 0.35894 Eigenvalues --- 0.36109 0.36256 0.36751 0.41564 0.42693 Eigenvalues --- 0.43028 0.43365 0.44584 0.46128 0.46775 Eigenvalues --- 0.46936 0.48320 0.48524 0.49080 0.49707 Eigenvalues --- 0.50414 0.51408 0.51843 0.53252 0.53985 Eigenvalues --- 0.54590 0.56409 0.57315 0.58972 0.60553 Eigenvalues --- 0.64922 0.67888 1.33174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.00251099D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40640 0.59360 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 -0.00000 -0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R17 2.04061 0.00000 0.00000 -0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05147 0.00000 0.00000 -0.00000 0.00000 2.05147 R20 2.06580 -0.00000 -0.00000 -0.00000 -0.00000 2.06580 R21 2.94621 -0.00000 -0.00000 -0.00000 -0.00000 2.94621 R22 2.77978 0.00000 0.00000 -0.00000 -0.00000 2.77978 R23 2.80287 0.00000 0.00000 -0.00000 0.00000 2.80287 R24 2.78383 0.00000 0.00000 -0.00000 -0.00000 2.78383 R25 2.97925 0.00000 0.00000 0.00000 0.00000 2.97925 R26 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.74146 -0.00000 0.00000 0.00000 0.00000 2.74146 R29 2.53896 -0.00000 -0.00000 0.00000 0.00000 2.53896 R30 2.05640 -0.00000 -0.00000 0.00000 -0.00000 2.05640 R31 2.51026 0.00000 -0.00000 0.00000 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0.00000 -0.00087 D109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.122962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681363 5.296135 7.291138 2 9 0 -1.137525 7.905051 3.756136 3 9 0 3.818382 9.714336 3.895170 4 8 0 3.133384 5.687219 4.876690 5 1 0 3.391136 5.429055 3.965711 6 7 0 5.358892 7.366252 0.981252 7 7 0 4.540798 5.973080 2.545041 8 7 0 5.011680 7.104848 3.122681 9 7 0 2.004545 7.550151 8.468184 10 7 0 -0.402247 9.353913 15.460033 11 6 0 4.769138 6.181532 1.262312 12 6 0 5.489059 7.920784 2.171437 13 6 0 4.924410 7.275520 4.563122 14 6 0 3.515673 7.001721 5.052188 15 6 0 2.372618 8.051837 4.905977 16 6 0 1.032756 7.532454 4.538638 17 6 0 0.076653 8.366381 4.096376 18 6 0 0.271853 9.799018 4.214817 19 6 0 1.548672 10.216423 4.189296 20 6 0 2.586001 9.405635 4.365756 21 6 0 3.013396 7.630606 6.283467 22 6 0 2.262690 6.939589 7.351493 23 6 0 1.047634 5.496002 8.873042 24 6 0 1.313244 6.747717 9.348475 25 6 0 0.937734 7.291092 10.666803 26 6 0 0.270517 6.511176 11.617396 27 6 0 -0.076345 7.036752 12.849125 28 6 0 0.242482 8.363435 13.153809 29 6 0 0.909693 9.151795 12.212974 30 6 0 1.251783 8.616351 10.983059 31 6 0 -0.114392 8.912072 14.430055 32 1 0 4.500569 5.453281 0.510668 33 1 0 5.907933 8.892230 2.387988 34 1 0 0.829456 6.475496 4.642597 35 1 0 -0.577633 10.416262 4.500413 36 1 0 3.614116 8.436793 6.691006 37 1 0 0.524763 4.685891 9.358415 38 1 0 0.017989 5.479814 11.399640 39 1 0 -0.592988 6.424963 13.579493 40 1 0 1.156544 10.180331 12.449749 41 1 0 1.768484 9.220252 10.247953 42 1 0 5.254258 8.281100 4.805020 43 1 0 5.585832 6.551653 5.046404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220039 0.000000 3 F 5.968245 5.277676 0.000000 4 O 2.844445 4.941162 4.201223 0.000000 5 H 3.741585 5.165583 4.307104 0.981309 0.000000 6 N 7.591065 7.084753 4.046923 4.790249 4.065931 7 N 5.582119 6.119037 4.042490 2.738452 1.906827 8 N 5.633693 6.233323 2.971552 2.934999 2.478941 9 N 2.563294 5.674676 5.374584 4.200431 5.166619 10 N 9.356166 11.816134 12.316236 11.745317 12.724532 11 C 6.831180 6.639152 4.507392 3.997970 3.126256 12 C 6.899179 6.813453 2.996539 4.225685 3.718792 13 C 4.677327 6.147731 2.759942 2.414291 2.473310 14 C 3.359556 4.914062 2.964557 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484158 2.966558 16 C 3.605283 2.336933 3.596439 2.816347 3.211618 17 C 4.712538 1.342690 3.982211 4.138889 4.430661 18 C 5.632621 2.404963 3.561912 5.053051 5.374808 19 C 5.817926 3.570116 2.343115 4.847423 5.134546 20 C 5.124863 4.060547 1.354810 3.793059 4.076944 21 C 2.870447 4.867532 3.270152 2.402118 3.218930 22 C 1.744284 5.041842 4.697400 2.907093 3.875387 23 C 1.715803 6.063098 7.088766 4.511956 5.438601 24 C 2.544649 6.214494 6.694407 4.943119 5.918670 25 C 3.990984 7.241613 7.747596 6.396772 7.375025 26 C 4.709917 8.107087 9.081869 7.369669 8.334119 27 C 6.083626 9.195786 10.124804 8.699616 9.670738 28 C 6.771235 9.509510 10.016706 9.166796 10.146219 29 C 6.299688 8.789971 8.829654 8.412440 9.382628 30 C 4.983840 7.644813 7.617819 7.029081 7.998679 31 C 8.201456 10.770025 11.273604 10.593135 11.572495 32 H 7.344889 6.952147 5.484233 4.581056 3.628877 33 H 7.405179 7.244642 2.704381 4.915674 4.562572 34 H 3.021822 2.588137 4.470169 2.446276 2.848758 35 H 6.253551 2.678359 4.492657 6.023045 6.396035 36 H 3.736232 5.610197 3.080672 3.329115 4.064904 37 H 2.446172 6.671710 8.122821 5.281422 6.152206 38 H 4.436253 8.101860 9.417603 7.231707 8.163578 39 H 6.781618 9.949146 11.138504 9.495730 10.454180 40 H 7.123348 9.274619 8.971252 9.024809 9.977321 41 H 4.914167 7.233141 6.693583 6.572346 7.514835 42 H 5.277914 6.488179 2.223450 3.351337 3.508536 43 H 4.675471 6.978539 3.801550 2.605868 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633502 6.149436 0.000000 10 N 15.709126 14.235896 13.659398 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206124 14.606442 13 C 3.609266 2.432315 1.453140 4.883701 12.305920 14 C 4.483622 2.897373 2.443701 3.775355 11.366888 15 C 4.979090 3.820505 3.322888 3.616142 10.990149 16 C 5.603399 4.325788 4.244953 4.047964 11.164847 17 C 6.213398 5.297464 5.185947 4.847237 11.416535 18 C 6.500174 5.970749 5.560330 5.113781 11.274192 19 C 5.738711 5.446315 4.776190 5.062184 11.470812 20 C 4.827306 4.349560 3.566900 4.539914 11.489790 21 C 5.803854 4.365338 3.776259 2.407746 9.942121 22 C 7.095667 5.406098 5.046495 1.298624 8.870134 23 C 9.185050 7.243852 7.167197 2.301982 7.770076 24 C 9.314520 7.569933 7.250275 1.377212 6.861947 25 C 10.647168 8.982329 8.575867 2.457462 5.387563 26 C 11.821602 10.041537 9.746346 3.742173 4.826969 27 C 13.057442 11.341232 10.977083 4.877123 3.506036 28 C 13.241721 11.693386 11.178230 5.071625 2.591407 29 C 12.212090 10.805465 10.180851 4.217513 3.507909 30 C 10.884266 9.434227 8.843473 2.833378 4.829400 31 C 14.601942 13.098168 12.545891 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130206 7.348904 14.522736 34 H 5.891918 4.292578 4.494133 4.143771 11.261408 35 H 7.545156 7.054337 6.641086 5.534025 11.012384 36 H 6.065608 4.910972 4.057118 2.556406 9.688556 37 H 10.036434 8.012956 8.054077 3.344586 7.738186 38 H 11.858614 9.955051 9.802334 4.101968 5.627791 39 H 13.965192 12.178632 11.883580 5.842834 3.485909 40 H 12.534162 11.280841 10.550587 4.846629 3.489213 41 H 10.109406 8.807082 8.109424 2.452048 5.647629 42 H 3.933078 3.308094 2.067046 4.951130 12.110998 43 H 4.152173 2.771941 2.082400 5.052839 12.335048 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610770 1.516144 0.000000 15 C 4.745276 4.148143 2.689212 1.559069 0.000000 16 C 5.149743 5.060937 3.900204 2.590422 1.483215 17 C 5.901262 5.761778 4.990850 3.821352 2.454760 18 C 6.482982 5.909518 5.304304 4.364450 2.818431 19 C 5.934558 4.986819 4.492690 3.866262 2.424448 20 C 4.979186 3.930339 3.169306 2.667260 1.473139 21 C 5.513115 4.808524 2.595698 1.470995 1.576550 22 C 6.628352 6.181034 3.869446 2.619280 2.688815 23 C 8.499574 8.397460 6.063950 4.791381 4.901580 24 C 8.811912 8.385905 6.018197 4.834593 4.749609 25 C 10.215440 9.658277 7.290318 6.184933 5.985377 26 C 11.294867 10.883305 8.485619 7.339865 7.199695 27 C 12.588262 12.073453 9.681033 8.584640 8.373853 28 C 12.909648 12.179286 9.843978 8.843320 8.524160 29 C 11.984773 11.104884 8.840735 7.917753 7.532746 30 C 10.620407 9.802194 7.516755 6.550378 6.205310 31 C 14.307137 13.514993 11.199294 10.235780 9.880955 32 H 1.080485 3.134299 4.463472 4.898274 5.531674 33 H 3.148315 1.079842 2.883102 4.049061 4.420971 34 H 5.199407 5.468765 4.173129 2.767750 2.221615 35 H 7.550244 6.961055 6.335666 5.358982 3.802494 36 H 5.990909 4.920181 2.755597 2.180561 2.208130 37 H 9.262750 9.314581 7.004135 5.731684 5.879487 38 H 11.217453 11.002303 8.604389 7.405413 7.370702 39 H 13.435944 13.014320 10.604720 9.483073 9.309748 40 H 12.417728 11.380683 9.210517 8.390051 7.932075 41 H 9.948843 8.986735 6.786689 5.913587 5.501534 42 H 4.146602 2.668468 1.085590 2.172690 2.892509 43 H 3.888873 3.185801 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755341 2.366037 1.343558 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061697 3.635577 2.647831 22 C 3.126720 4.172563 4.688123 4.609442 3.885941 23 C 4.788989 5.656715 6.388806 6.668650 6.161772 24 C 4.881497 5.633274 6.062126 6.221292 5.788949 25 C 6.133651 6.713287 6.954222 7.133646 6.847719 26 C 7.192553 7.748878 8.099881 8.398762 8.144055 27 C 8.398810 8.854487 9.072080 9.367157 9.201480 28 C 8.691158 9.058952 9.053582 9.246739 9.154678 29 C 7.844287 8.196951 8.049613 8.119184 8.028280 30 C 6.538606 6.990696 6.940322 6.985957 6.796455 31 C 10.052831 10.349841 10.260943 10.456589 10.431962 32 H 5.707297 6.396443 7.105504 6.703247 5.843661 33 H 5.499240 6.099093 5.993744 4.899118 3.900049 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387564 4.376973 3.700229 2.720747 37 H 5.620607 6.437070 7.257040 7.639042 7.172958 38 H 7.233010 7.853241 8.386993 8.761708 8.454719 39 H 9.252385 9.702940 9.991464 10.350733 10.192317 40 H 8.343396 8.615998 8.291091 8.269834 8.245874 41 H 5.998852 6.436870 6.242885 6.143940 5.941627 42 H 4.295639 5.226572 5.241830 4.225632 2.928674 43 H 4.685114 5.877656 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472916 5.509851 4.953685 3.761356 2.419432 30 C 5.114796 4.125741 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346466 7.349428 9.047314 9.483746 10.918718 33 H 5.014459 6.460417 8.787081 8.611532 9.788017 34 H 2.965860 3.099623 4.347836 4.738506 6.080130 35 H 4.882073 5.318208 6.780142 6.366894 7.077244 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306631 4.853568 2.728393 2.737251 2.159563 39 H 8.227489 6.870788 5.070039 4.651817 3.402507 40 H 6.926185 6.141513 5.894713 4.628747 3.402129 41 H 4.449037 3.719562 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480838 6.206919 7.346631 43 H 3.051539 4.062905 6.029328 6.066404 7.330788 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654644 12.787391 11.411862 33 H 11.073926 12.193841 12.177022 11.026338 9.779115 34 H 6.997250 8.275421 8.737825 8.029921 6.705452 35 H 8.162137 9.020718 8.931290 7.955791 6.972169 36 H 6.257553 7.314509 7.289796 6.190094 4.902507 37 H 2.915356 4.251228 5.292356 5.314224 4.314689 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624313 9.729921 9.737914 8.631984 7.368878 43 H 8.451753 9.652876 9.877446 8.943530 7.634843 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464032 4.163096 0.000000 34 H 10.130256 5.620928 6.059274 0.000000 35 H 10.053604 8.144776 6.989104 4.186854 0.000000 36 H 8.603519 6.919806 4.897446 3.974544 5.127158 37 H 6.632545 9.730290 9.760054 5.053164 7.592931 38 H 4.580538 11.775566 11.293622 6.878045 8.504270 39 H 2.671744 14.059967 13.175703 9.049531 9.917680 40 H 2.673083 13.269106 11.201515 8.647799 8.139716 41 H 4.596757 10.792084 8.889414 6.311535 6.322097 42 H 11.039105 5.196736 2.577366 4.781785 6.217930 43 H 11.230183 4.791359 3.556575 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621714 2.248051 0.000000 39 H 8.318560 4.700132 2.453234 0.000000 40 H 6.499439 6.335959 4.949131 4.294179 0.000000 41 H 4.083140 4.785243 4.287364 4.948672 2.478736 42 H 2.504246 7.485123 8.874387 10.706396 8.879202 43 H 3.185299 6.905716 8.515475 10.536008 9.359242 41 42 43 41 H 0.000000 42 H 6.531320 0.000000 43 H 6.982096 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185736 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571307969 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000035 -0.000027 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 78. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2342 1831. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 78. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3286 1791. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 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 -0.000000804 0.000000094 -0.000000269 2 9 0.000000403 0.000001419 -0.000000221 3 9 0.000000897 -0.000000279 0.000000360 4 8 -0.000000477 -0.000000166 -0.000000108 5 1 -0.000000480 -0.000000115 -0.000000112 6 7 0.000000418 -0.000000486 0.000000241 7 7 -0.000000199 -0.000000355 0.000000034 8 7 0.000000127 -0.000000601 0.000000155 9 7 -0.000000162 -0.000000111 0.000000040 10 7 -0.000000111 0.000000033 -0.000000028 11 6 -0.000000015 -0.000000325 0.000000092 12 6 0.000000504 -0.000000645 0.000000311 13 6 0.000000124 -0.000000692 0.000000174 14 6 -0.000000029 -0.000000309 0.000000032 15 6 0.000000354 0.000000189 0.000000096 16 6 0.000000122 0.000000598 -0.000000122 17 6 0.000000431 0.000000966 -0.000000112 18 6 0.000000992 0.000000913 0.000000059 19 6 0.000001138 0.000000368 0.000000241 20 6 0.000000824 0.000000228 0.000000125 21 6 0.000000062 -0.000000203 0.000000089 22 6 -0.000000266 -0.000000084 -0.000000033 23 6 -0.000000847 0.000000219 -0.000000269 24 6 -0.000000476 0.000000051 -0.000000174 25 6 -0.000000395 0.000000035 -0.000000135 26 6 -0.000000744 0.000000189 -0.000000277 27 6 -0.000000670 0.000000156 -0.000000247 28 6 -0.000000250 0.000000038 -0.000000072 29 6 0.000000105 -0.000000097 0.000000038 30 6 0.000000022 -0.000000113 0.000000022 31 6 -0.000000161 0.000000023 -0.000000058 32 1 -0.000000202 -0.000000158 -0.000000024 33 1 0.000000803 -0.000000813 0.000000427 34 1 -0.000000192 0.000000625 -0.000000211 35 1 0.000001124 0.000001155 0.000000058 36 1 0.000000310 -0.000000451 0.000000206 37 1 -0.000001165 0.000000314 -0.000000422 38 1 -0.000001060 0.000000282 -0.000000375 39 1 -0.000000922 0.000000269 -0.000000333 40 1 0.000000407 -0.000000196 0.000000167 41 1 0.000000261 -0.000000193 0.000000129 42 1 0.000000403 -0.000000811 0.000000322 43 1 -0.000000204 -0.000000959 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001419 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000016 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 77 DE= -1.77D-11 DEPred=-2.12D-11 R= 8.35D-01 Trust test= 8.35D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00085 0.00283 0.00317 0.00740 0.01106 Eigenvalues --- 0.01326 0.01539 0.01595 0.01676 0.01820 Eigenvalues --- 0.01906 0.01952 0.01988 0.02107 0.02113 Eigenvalues --- 0.02126 0.02171 0.02200 0.02209 0.02224 Eigenvalues --- 0.02233 0.02242 0.02281 0.02395 0.02475 Eigenvalues --- 0.02483 0.02542 0.02569 0.02617 0.02673 Eigenvalues --- 0.02837 0.03743 0.04260 0.05175 0.05707 Eigenvalues --- 0.05815 0.05884 0.06585 0.06642 0.07473 Eigenvalues --- 0.08297 0.08510 0.09287 0.10512 0.12327 Eigenvalues --- 0.13086 0.14069 0.15786 0.15903 0.15991 Eigenvalues --- 0.16000 0.16001 0.16010 0.16027 0.16095 Eigenvalues --- 0.16754 0.17880 0.18870 0.19681 0.20996 Eigenvalues --- 0.21994 0.22490 0.22804 0.22917 0.23838 Eigenvalues --- 0.23901 0.24259 0.24331 0.24550 0.24998 Eigenvalues --- 0.25196 0.25813 0.25970 0.26816 0.28160 Eigenvalues --- 0.28991 0.29726 0.30811 0.31815 0.32711 Eigenvalues --- 0.33243 0.34182 0.34374 0.34993 0.35107 Eigenvalues --- 0.35206 0.35340 0.35370 0.35438 0.35470 Eigenvalues --- 0.35503 0.35614 0.35639 0.35749 0.35887 Eigenvalues --- 0.36111 0.36259 0.36732 0.41615 0.42632 Eigenvalues --- 0.42861 0.43152 0.44780 0.46131 0.46752 Eigenvalues --- 0.46927 0.48299 0.48488 0.49166 0.49656 Eigenvalues --- 0.50317 0.51397 0.51768 0.53254 0.53962 Eigenvalues --- 0.54572 0.56372 0.57303 0.58967 0.60637 Eigenvalues --- 0.64920 0.67917 1.32620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.58232152D-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: 0.88875 0.11125 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 0.00000 1.85441 R6 2.60814 0.00000 -0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 -0.00000 0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 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-0.00000 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.879037D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681366 5.296134 7.291139 2 9 0 -1.137526 7.905055 3.756143 3 9 0 3.818384 9.714334 3.895168 4 8 0 3.133383 5.687218 4.876689 5 1 0 3.391133 5.429055 3.965709 6 7 0 5.358894 7.366252 0.981250 7 7 0 4.540792 5.973082 2.545038 8 7 0 5.011679 7.104847 3.122679 9 7 0 2.004547 7.550151 8.468184 10 7 0 -0.402254 9.353915 15.460029 11 6 0 4.769133 6.181534 1.262310 12 6 0 5.489062 7.920781 2.171436 13 6 0 4.924410 7.275518 4.563121 14 6 0 3.515673 7.001720 5.052188 15 6 0 2.372619 8.051837 4.905978 16 6 0 1.032756 7.532455 4.538641 17 6 0 0.076653 8.366384 4.096380 18 6 0 0.271855 9.799020 4.214822 19 6 0 1.548675 10.216424 4.189299 20 6 0 2.586003 9.405635 4.365757 21 6 0 3.013398 7.630605 6.283467 22 6 0 2.262692 6.939588 7.351494 23 6 0 1.047637 5.496000 8.873043 24 6 0 1.313246 6.747716 9.348475 25 6 0 0.937735 7.291091 10.666802 26 6 0 0.270523 6.511174 11.617398 27 6 0 -0.076341 7.036751 12.849126 28 6 0 0.242478 8.363436 13.153807 29 6 0 0.909685 9.151797 12.212970 30 6 0 1.251777 8.616353 10.983056 31 6 0 -0.114398 8.912073 14.430052 32 1 0 4.500561 5.453286 0.510664 33 1 0 5.907942 8.892225 2.387989 34 1 0 0.829455 6.475497 4.642599 35 1 0 -0.577629 10.416265 4.500421 36 1 0 3.614120 8.436791 6.691007 37 1 0 0.524765 4.685890 9.358415 38 1 0 0.018001 5.479809 11.399645 39 1 0 -0.592980 6.424960 13.579496 40 1 0 1.156530 10.180336 12.449743 41 1 0 1.768474 9.220255 10.247948 42 1 0 5.254260 8.281097 4.805019 43 1 0 5.585832 6.551650 5.046402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220040 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844445 4.941162 4.201222 0.000000 5 H 3.741584 5.165582 4.307103 0.981309 0.000000 6 N 7.591067 7.084758 4.046922 4.790250 4.065933 7 N 5.582118 6.119034 4.042485 2.738451 1.906827 8 N 5.633692 6.233324 2.971551 2.934999 2.478941 9 N 2.563294 5.674673 5.374586 4.200431 5.166619 10 N 9.356166 11.816124 12.316237 11.745318 12.724532 11 C 6.831180 6.639152 4.507388 3.997970 3.126256 12 C 6.899180 6.813458 2.996540 4.225686 3.718793 13 C 4.677327 6.147731 2.759942 2.414291 2.473311 14 C 3.359555 4.914062 2.964557 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484158 2.966557 16 C 3.605284 2.336933 3.596439 2.816347 3.211617 17 C 4.712539 1.342690 3.982211 4.138890 4.430660 18 C 5.632622 2.404963 3.561912 5.053051 5.374806 19 C 5.817927 3.570116 2.343115 4.847423 5.134544 20 C 5.124864 4.060547 1.354810 3.793059 4.076942 21 C 2.870447 4.867531 3.270153 2.402118 3.218929 22 C 1.744284 5.041841 4.697401 2.907093 3.875387 23 C 1.715803 6.063097 7.088767 4.511956 5.438601 24 C 2.544649 6.214491 6.694408 4.943119 5.918670 25 C 3.990983 7.241607 7.747598 6.396772 7.375025 26 C 4.709917 8.107085 9.081871 7.369669 8.334118 27 C 6.083626 9.195783 10.124806 8.699616 9.670737 28 C 6.771235 9.509502 10.016707 9.166796 10.146219 29 C 6.299688 8.789959 8.829655 8.412441 9.382628 30 C 4.983840 7.644802 7.617820 7.029081 7.998679 31 C 8.201455 10.770015 11.273605 10.593135 11.572495 32 H 7.344888 6.952145 5.484229 4.581056 3.628877 33 H 7.405180 7.244651 2.704386 4.915676 4.562573 34 H 3.021823 2.588137 4.470169 2.446276 2.848756 35 H 6.253552 2.678360 4.492657 6.023045 6.396033 36 H 3.736232 5.610196 3.080674 3.329115 4.064904 37 H 2.446172 6.671708 8.122822 5.281422 6.152206 38 H 4.436253 8.101863 9.417605 7.231706 8.163577 39 H 6.781617 9.949145 11.138506 9.495730 10.454180 40 H 7.123348 9.274604 8.971252 9.024810 9.977322 41 H 4.914167 7.233127 6.693583 6.572347 7.514835 42 H 5.277914 6.488180 2.223451 3.351337 3.508537 43 H 4.675470 6.978539 3.801550 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633501 6.149436 0.000000 10 N 15.709127 14.235896 13.659400 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439641 12 C 1.319465 2.198255 1.341084 7.206126 14.606444 13 C 3.609266 2.432315 1.453140 4.883702 12.305922 14 C 4.483623 2.897372 2.443701 3.775356 11.366888 15 C 4.979092 3.820502 3.322888 3.616141 10.990147 16 C 5.603402 4.325784 4.244953 4.047962 11.164842 17 C 6.213402 5.297460 5.185947 4.847234 11.416527 18 C 6.500177 5.970745 5.560330 5.113778 11.274184 19 C 5.738713 5.446311 4.776189 5.062182 11.470807 20 C 4.827307 4.349556 3.566899 4.539914 11.489788 21 C 5.803855 4.365337 3.776259 2.407746 9.942121 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185051 7.243851 7.167197 2.301982 7.770076 24 C 9.314521 7.569932 7.250275 1.377212 6.861947 25 C 10.647169 8.982328 8.575868 2.457462 5.387563 26 C 11.821604 10.041536 9.746346 3.742173 4.826969 27 C 13.057443 11.341232 10.977084 4.877123 3.506036 28 C 13.241723 11.693385 11.178231 5.071625 2.591407 29 C 12.212091 10.805465 10.180853 4.217513 3.507909 30 C 10.884268 9.434227 8.843475 2.833378 4.829400 31 C 14.601943 13.098168 12.545893 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348907 14.522740 34 H 5.891921 4.292575 4.494134 4.143769 11.261403 35 H 7.545160 7.054334 6.641086 5.534021 11.012373 36 H 6.065609 4.910971 4.057118 2.556407 9.688557 37 H 10.036435 8.012955 8.054078 3.344586 7.738186 38 H 11.858615 9.955049 9.802333 4.101968 5.627791 39 H 13.965193 12.178631 11.883580 5.842834 3.485909 40 H 12.534163 11.280841 10.550589 4.846629 3.489213 41 H 10.109408 8.807082 8.109426 2.452048 5.647629 42 H 3.933077 3.308094 2.067046 4.951131 12.111001 43 H 4.152172 2.771943 2.082400 5.052841 12.335052 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745275 4.148146 2.689212 1.559069 0.000000 16 C 5.149743 5.060941 3.900204 2.590422 1.483215 17 C 5.901262 5.761783 4.990850 3.821352 2.454761 18 C 6.482981 5.909523 5.304304 4.364450 2.818431 19 C 5.934556 4.986823 4.492690 3.866262 2.424448 20 C 4.979184 3.930342 3.169306 2.667260 1.473139 21 C 5.513115 4.808526 2.595698 1.470995 1.576550 22 C 6.628352 6.181036 3.869446 2.619280 2.688815 23 C 8.499574 8.397462 6.063950 4.791381 4.901580 24 C 8.811912 8.385906 6.018198 4.834593 4.749609 25 C 10.215440 9.658279 7.290319 6.184933 5.985375 26 C 11.294866 10.883306 8.485619 7.339865 7.199695 27 C 12.588262 12.073454 9.681034 8.584640 8.373852 28 C 12.909648 12.179288 9.843980 8.843320 8.524158 29 C 11.984773 11.104887 8.840738 7.917753 7.532743 30 C 10.620407 9.802197 7.516758 6.550379 6.205307 31 C 14.307137 13.514995 11.199296 10.235781 9.880953 32 H 1.080485 3.134299 4.463472 4.898274 5.531671 33 H 3.148315 1.079842 2.883101 4.049063 4.420976 34 H 5.199407 5.468769 4.173129 2.767750 2.221615 35 H 7.550243 6.961060 6.335666 5.358982 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004135 5.731684 5.879487 38 H 11.217452 11.002304 8.604388 7.405412 7.370703 39 H 13.435944 13.014321 10.604719 9.483073 9.309748 40 H 12.417728 11.380686 9.210521 8.390052 7.932072 41 H 9.948843 8.986738 6.786693 5.913588 5.501530 42 H 4.146602 2.668468 1.085590 2.172690 2.892509 43 H 3.888874 3.185799 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061696 3.635576 2.647831 22 C 3.126719 4.172562 4.688123 4.609441 3.885941 23 C 4.788988 5.656714 6.388805 6.668650 6.161772 24 C 4.881495 5.633272 6.062124 6.221291 5.788949 25 C 6.133649 6.713282 6.954218 7.133643 6.847719 26 C 7.192552 7.748877 8.099880 8.398762 8.144056 27 C 8.398808 8.854484 9.072077 9.367156 9.201480 28 C 8.691154 9.058945 9.053575 9.246735 9.154677 29 C 7.844281 8.196942 8.049603 8.119177 8.028277 30 C 6.538600 6.990687 6.940313 6.985951 6.796453 31 C 10.052826 10.349833 10.260935 10.456585 10.431961 32 H 5.707294 6.396441 7.105501 6.703243 5.843658 33 H 5.499247 6.099101 5.993753 4.899125 3.900056 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376973 3.700229 2.720747 37 H 5.620606 6.437068 7.257039 7.639042 7.172958 38 H 7.233011 7.853243 8.386996 8.761710 8.454721 39 H 9.252384 9.702939 9.991463 10.350733 10.192318 40 H 8.343388 8.615986 8.291078 8.269825 8.245870 41 H 5.998844 6.436858 6.242872 6.143931 5.941623 42 H 4.295639 5.226572 5.241830 4.225631 2.928674 43 H 4.685114 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214921 4.270555 2.796157 29 C 6.472916 5.509851 4.953685 3.761356 2.419432 30 C 5.114796 4.125741 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704825 4.230439 32 H 6.346465 7.349428 9.047313 9.483745 10.918718 33 H 5.014461 6.460419 8.787083 8.611534 9.788020 34 H 2.965860 3.099622 4.347835 4.738504 6.080127 35 H 4.882072 5.318207 6.780141 6.366890 7.077238 36 H 1.084846 2.122314 4.471730 3.899889 4.927740 37 H 4.931526 3.482425 1.079472 2.207470 2.944401 38 H 6.306631 4.853568 2.728393 2.737251 2.159562 39 H 8.227489 6.870787 5.070038 4.651817 3.402507 40 H 6.926185 6.141513 5.894713 4.628747 3.402129 41 H 4.449037 3.719562 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480838 6.206919 7.346632 43 H 3.051539 4.062905 6.029328 6.066405 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931968 13.254925 13.654644 12.787390 11.411861 33 H 11.073928 12.193844 12.177025 11.026342 9.779119 34 H 6.997249 8.275419 8.737821 8.029915 6.705446 35 H 8.162136 9.020715 8.931281 7.955778 6.972157 36 H 6.257553 7.314510 7.289797 6.190096 4.902509 37 H 2.915356 4.251228 5.292355 5.314224 4.314689 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624313 9.729921 9.737916 8.631987 7.368881 43 H 8.451753 9.652877 9.877450 8.943535 7.634847 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464036 4.163096 0.000000 34 H 10.130251 5.620927 6.059280 0.000000 35 H 10.053594 8.144773 6.989113 4.186854 0.000000 36 H 8.603520 6.919806 4.897448 3.974544 5.127157 37 H 6.632545 9.730290 9.760056 5.053163 7.592930 38 H 4.580538 11.775565 11.293623 6.878046 8.504273 39 H 2.671744 14.059967 13.175705 9.049530 9.917679 40 H 2.673083 13.269105 11.201520 8.647791 8.139698 41 H 4.596757 10.792083 8.889418 6.311528 6.322081 42 H 11.039107 5.196736 2.577365 4.781785 6.217930 43 H 11.230187 4.791360 3.556573 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621713 2.248051 0.000000 39 H 8.318560 4.700132 2.453234 0.000000 40 H 6.499441 6.335958 4.949131 4.294179 0.000000 41 H 4.083143 4.785243 4.287364 4.948672 2.478736 42 H 2.504246 7.485123 8.874385 10.706396 8.879206 43 H 3.185299 6.905716 8.515473 10.536008 9.359249 41 42 43 41 H 0.000000 42 H 6.531325 0.000000 43 H 6.982103 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572116761 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2999. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2336 23. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2999. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3292 2677. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000810 0.000000097 -0.000000265 2 9 0.000000381 0.000001413 -0.000000244 3 9 0.000000855 -0.000000304 0.000000395 4 8 -0.000000490 -0.000000157 -0.000000103 5 1 -0.000000475 -0.000000125 -0.000000108 6 7 0.000000379 -0.000000451 0.000000260 7 7 -0.000000109 -0.000000420 0.000000036 8 7 0.000000146 -0.000000559 0.000000166 9 7 -0.000000152 -0.000000098 0.000000005 10 7 -0.000000099 0.000000042 0.000000027 11 6 -0.000000001 -0.000000338 0.000000093 12 6 0.000000448 -0.000000628 0.000000280 13 6 0.000000101 -0.000000680 0.000000182 14 6 -0.000000041 -0.000000282 0.000000039 15 6 0.000000363 0.000000238 0.000000036 16 6 0.000000174 0.000000567 -0.000000069 17 6 0.000000377 0.000000945 -0.000000109 18 6 0.000001017 0.000000932 0.000000019 19 6 0.000001209 0.000000346 0.000000233 20 6 0.000000817 0.000000226 0.000000154 21 6 0.000000084 -0.000000212 0.000000122 22 6 -0.000000268 -0.000000063 -0.000000064 23 6 -0.000000861 0.000000193 -0.000000293 24 6 -0.000000467 0.000000039 -0.000000178 25 6 -0.000000412 0.000000043 -0.000000145 26 6 -0.000000782 0.000000179 -0.000000222 27 6 -0.000000666 0.000000292 -0.000000215 28 6 -0.000000259 0.000000054 -0.000000022 29 6 0.000000068 -0.000000169 0.000000150 30 6 0.000000027 -0.000000060 0.000000064 31 6 -0.000000117 -0.000000061 -0.000000283 32 1 -0.000000177 -0.000000167 -0.000000021 33 1 0.000000775 -0.000000815 0.000000424 34 1 -0.000000187 0.000000637 -0.000000218 35 1 0.000001093 0.000001171 0.000000067 36 1 0.000000300 -0.000000467 0.000000193 37 1 -0.000001161 0.000000308 -0.000000418 38 1 -0.000001100 0.000000285 -0.000000397 39 1 -0.000000947 0.000000283 -0.000000374 40 1 0.000000455 -0.000000235 0.000000169 41 1 0.000000311 -0.000000203 0.000000135 42 1 0.000000395 -0.000000827 0.000000317 43 1 -0.000000197 -0.000000966 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001413 RMS 0.000000459 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 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 78 Trust test= 0.00D+00 RLast= 1.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00064 0.00279 0.00419 0.00750 0.01086 Eigenvalues --- 0.01308 0.01544 0.01612 0.01668 0.01822 Eigenvalues --- 0.01908 0.01952 0.01983 0.02105 0.02113 Eigenvalues --- 0.02126 0.02171 0.02200 0.02202 0.02225 Eigenvalues --- 0.02231 0.02236 0.02249 0.02395 0.02478 Eigenvalues --- 0.02505 0.02544 0.02579 0.02623 0.02673 Eigenvalues --- 0.02857 0.03799 0.04337 0.05260 0.05704 Eigenvalues --- 0.05818 0.05888 0.06590 0.06635 0.07483 Eigenvalues --- 0.08255 0.08477 0.09287 0.10382 0.12293 Eigenvalues --- 0.13126 0.14221 0.15752 0.15895 0.15991 Eigenvalues --- 0.16000 0.16001 0.16010 0.16028 0.16095 Eigenvalues --- 0.16668 0.17898 0.18882 0.19711 0.20989 Eigenvalues --- 0.21986 0.22566 0.22815 0.22919 0.23853 Eigenvalues --- 0.23949 0.24255 0.24330 0.24536 0.24999 Eigenvalues --- 0.25195 0.25835 0.25989 0.26932 0.28150 Eigenvalues --- 0.29107 0.29722 0.30791 0.31808 0.32716 Eigenvalues --- 0.33215 0.34256 0.34376 0.34990 0.35117 Eigenvalues --- 0.35253 0.35341 0.35373 0.35438 0.35469 Eigenvalues --- 0.35504 0.35614 0.35643 0.35750 0.35890 Eigenvalues --- 0.36111 0.36260 0.36755 0.41598 0.42707 Eigenvalues --- 0.43052 0.43328 0.44814 0.46133 0.46829 Eigenvalues --- 0.46946 0.48363 0.48501 0.49085 0.49689 Eigenvalues --- 0.50324 0.51370 0.51766 0.53267 0.54010 Eigenvalues --- 0.54574 0.56376 0.57264 0.58970 0.60541 Eigenvalues --- 0.64924 0.67943 1.32770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-8.01097069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04340 0.95660 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 -0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 -0.00000 0.00000 -0.00000 2.74604 R13 2.45404 0.00000 -0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 0.00000 -0.00000 0.00000 -0.00000 2.18665 R16 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 R17 2.04061 -0.00000 -0.00000 0.00000 -0.00000 2.04061 R18 2.86510 0.00000 -0.00000 0.00000 0.00000 2.86510 R19 2.05147 -0.00000 -0.00000 0.00000 -0.00000 2.05147 R20 2.06580 0.00000 -0.00000 0.00000 -0.00000 2.06580 R21 2.94621 -0.00000 0.00000 -0.00000 -0.00000 2.94621 R22 2.77978 -0.00000 -0.00000 0.00000 0.00000 2.77978 R23 2.80287 0.00000 -0.00000 0.00000 0.00000 2.80287 R24 2.78383 -0.00000 -0.00000 0.00000 0.00000 2.78383 R25 2.97925 0.00000 0.00000 -0.00000 0.00000 2.97925 R26 2.53897 0.00000 0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74146 0.00000 -0.00000 0.00000 0.00000 2.74146 R29 2.53896 0.00000 0.00000 -0.00000 -0.00000 2.53896 R30 2.05640 0.00000 -0.00000 0.00000 0.00000 2.05640 R31 2.51026 -0.00000 0.00000 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-0.00000 -0.00000 -0.00087 D109 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.566254D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681365 5.296134 7.291138 2 9 0 -1.137526 7.905051 3.756141 3 9 0 3.818382 9.714335 3.895167 4 8 0 3.133384 5.687219 4.876690 5 1 0 3.391135 5.429055 3.965710 6 7 0 5.358894 7.366252 0.981251 7 7 0 4.540795 5.973082 2.545040 8 7 0 5.011680 7.104848 3.122680 9 7 0 2.004546 7.550151 8.468184 10 7 0 -0.402251 9.353914 15.460031 11 6 0 4.769136 6.181533 1.262311 12 6 0 5.489061 7.920782 2.171436 13 6 0 4.924410 7.275520 4.563121 14 6 0 3.515673 7.001721 5.052188 15 6 0 2.372619 8.051837 4.905978 16 6 0 1.032756 7.532454 4.538640 17 6 0 0.076652 8.366381 4.096379 18 6 0 0.271853 9.799018 4.214820 19 6 0 1.548672 10.216423 4.189298 20 6 0 2.586002 9.405635 4.365756 21 6 0 3.013397 7.630606 6.283467 22 6 0 2.262692 6.939589 7.351493 23 6 0 1.047636 5.496001 8.873042 24 6 0 1.313245 6.747716 9.348475 25 6 0 0.937735 7.291092 10.666802 26 6 0 0.270517 6.511176 11.617396 27 6 0 -0.076345 7.036752 12.849125 28 6 0 0.242480 8.363435 13.153808 29 6 0 0.909691 9.151795 12.212973 30 6 0 1.251782 8.616351 10.983059 31 6 0 -0.114395 8.912072 14.430054 32 1 0 4.500565 5.453283 0.510666 33 1 0 5.907939 8.892227 2.387988 34 1 0 0.829456 6.475496 4.642598 35 1 0 -0.577632 10.416262 4.500419 36 1 0 3.614118 8.436793 6.691006 37 1 0 0.524764 4.685891 9.358415 38 1 0 0.017991 5.479813 11.399641 39 1 0 -0.592988 6.424963 13.579493 40 1 0 1.156541 10.180332 12.449748 41 1 0 1.768483 9.220252 10.247952 42 1 0 5.254259 8.281100 4.805019 43 1 0 5.585832 6.551653 5.046403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220038 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844445 4.941163 4.201223 0.000000 5 H 3.741584 5.165583 4.307103 0.981309 0.000000 6 N 7.591066 7.084758 4.046922 4.790250 4.065932 7 N 5.582119 6.119036 4.042487 2.738451 1.906827 8 N 5.633692 6.233324 2.971551 2.934999 2.478941 9 N 2.563294 5.674674 5.374586 4.200431 5.166619 10 N 9.356166 11.816128 12.316238 11.745317 12.724532 11 C 6.831180 6.639153 4.507389 3.997970 3.126256 12 C 6.899180 6.813457 2.996539 4.225686 3.718793 13 C 4.677327 6.147731 2.759942 2.414291 2.473311 14 C 3.359555 4.914062 2.964558 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484158 2.966558 16 C 3.605283 2.336933 3.596439 2.816347 3.211618 17 C 4.712537 1.342690 3.982211 4.138890 4.430661 18 C 5.632621 2.404963 3.561912 5.053051 5.374807 19 C 5.817926 3.570116 2.343115 4.847423 5.134545 20 C 5.124863 4.060547 1.354810 3.793059 4.076943 21 C 2.870447 4.867531 3.270154 2.402118 3.218930 22 C 1.744284 5.041841 4.697401 2.907093 3.875387 23 C 1.715803 6.063096 7.088767 4.511956 5.438601 24 C 2.544649 6.214491 6.694408 4.943119 5.918670 25 C 3.990983 7.241609 7.747598 6.396772 7.375025 26 C 4.709917 8.107083 9.081871 7.369669 8.334118 27 C 6.083626 9.195782 10.124806 8.699616 9.670737 28 C 6.771235 9.509505 10.016708 9.166796 10.146219 29 C 6.299688 8.789965 8.829657 8.412441 9.382628 30 C 4.983840 7.644808 7.617822 7.029081 7.998679 31 C 8.201455 10.770019 11.273606 10.593135 11.572494 32 H 7.344888 6.952147 5.484230 4.581056 3.628877 33 H 7.405180 7.244649 2.704385 4.915676 4.562573 34 H 3.021822 2.588137 4.470169 2.446276 2.848757 35 H 6.253550 2.678360 4.492657 6.023045 6.396034 36 H 3.736232 5.610196 3.080674 3.329115 4.064904 37 H 2.446172 6.671707 8.122822 5.281422 6.152206 38 H 4.436253 8.101857 9.417604 7.231706 8.163577 39 H 6.781617 9.949142 11.138506 9.495730 10.454180 40 H 7.123348 9.274613 8.971254 9.024809 9.977321 41 H 4.914167 7.233136 6.693585 6.572347 7.514835 42 H 5.277914 6.488179 2.223451 3.351338 3.508537 43 H 4.675471 6.978539 3.801550 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633502 6.149436 0.000000 10 N 15.709127 14.235896 13.659399 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439641 12 C 1.319465 2.198255 1.341084 7.206126 14.606443 13 C 3.609266 2.432315 1.453140 4.883702 12.305921 14 C 4.483623 2.897372 2.443701 3.775356 11.366888 15 C 4.979091 3.820503 3.322888 3.616142 10.990148 16 C 5.603402 4.325786 4.244953 4.047963 11.164844 17 C 6.213402 5.297462 5.185948 4.847235 11.416530 18 C 6.500178 5.970747 5.560331 5.113779 11.274187 19 C 5.738713 5.446313 4.776190 5.062183 11.470809 20 C 4.827307 4.349557 3.566900 4.539915 11.489790 21 C 5.803855 4.365337 3.776259 2.407746 9.942121 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185051 7.243852 7.167197 2.301982 7.770076 24 C 9.314521 7.569932 7.250275 1.377212 6.861947 25 C 10.647169 8.982328 8.575868 2.457462 5.387563 26 C 11.821603 10.041536 9.746346 3.742173 4.826969 27 C 13.057443 11.341232 10.977084 4.877123 3.506036 28 C 13.241722 11.693385 11.178231 5.071625 2.591407 29 C 12.212091 10.805465 10.180852 4.217513 3.507909 30 C 10.884267 9.434227 8.843474 2.833378 4.829400 31 C 14.601943 13.098168 12.545892 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348906 14.522739 34 H 5.891920 4.292576 4.494134 4.143770 11.261405 35 H 7.545160 7.054336 6.641086 5.534022 11.012377 36 H 6.065609 4.910971 4.057118 2.556407 9.688557 37 H 10.036435 8.012955 8.054077 3.344586 7.738186 38 H 11.858615 9.955050 9.802334 4.101968 5.627791 39 H 13.965193 12.178632 11.883580 5.842834 3.485909 40 H 12.534163 11.280841 10.550588 4.846629 3.489213 41 H 10.109408 8.807082 8.109425 2.452048 5.647629 42 H 3.933077 3.308094 2.067046 4.951131 12.111000 43 H 4.152173 2.771943 2.082400 5.052840 12.335050 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745276 4.148145 2.689212 1.559069 0.000000 16 C 5.149743 5.060940 3.900204 2.590422 1.483216 17 C 5.901263 5.761782 4.990850 3.821352 2.454761 18 C 6.482982 5.909522 5.304304 4.364450 2.818431 19 C 5.934557 4.986822 4.492690 3.866261 2.424448 20 C 4.979185 3.930341 3.169306 2.667260 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576550 22 C 6.628352 6.181035 3.869446 2.619280 2.688815 23 C 8.499574 8.397461 6.063950 4.791381 4.901579 24 C 8.811912 8.385906 6.018198 4.834593 4.749609 25 C 10.215440 9.658278 7.290319 6.184933 5.985376 26 C 11.294866 10.883306 8.485619 7.339865 7.199694 27 C 12.588262 12.073454 9.681034 8.584640 8.373852 28 C 12.909648 12.179288 9.843979 8.843320 8.524159 29 C 11.984773 11.104886 8.840736 7.917753 7.532745 30 C 10.620407 9.802196 7.516756 6.550379 6.205309 31 C 14.307137 13.514995 11.199295 10.235780 9.880954 32 H 1.080485 3.134299 4.463472 4.898274 5.531672 33 H 3.148315 1.079842 2.883101 4.049063 4.420974 34 H 5.199407 5.468768 4.173129 2.767750 2.221615 35 H 7.550245 6.961059 6.335666 5.358982 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004135 5.731684 5.879486 38 H 11.217452 11.002304 8.604389 7.405413 7.370701 39 H 13.435944 13.014321 10.604720 9.483073 9.309748 40 H 12.417728 11.380685 9.210519 8.390052 7.932074 41 H 9.948843 8.986737 6.786690 5.913588 5.501533 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185799 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061696 3.635576 2.647831 22 C 3.126719 4.172562 4.688122 4.609441 3.885941 23 C 4.788988 5.656713 6.388805 6.668649 6.161772 24 C 4.881496 5.633272 6.062124 6.221291 5.788949 25 C 6.133650 6.713284 6.954219 7.133644 6.847719 26 C 7.192551 7.748875 8.099878 8.398760 8.144055 27 C 8.398808 8.854484 9.072076 9.367155 9.201480 28 C 8.691155 9.058948 9.053577 9.246737 9.154678 29 C 7.844285 8.196947 8.049608 8.119181 8.028279 30 C 6.538604 6.990692 6.940318 6.985955 6.796455 31 C 10.052829 10.349836 10.260938 10.456587 10.431962 32 H 5.707296 6.396443 7.105503 6.703245 5.843659 33 H 5.499245 6.099099 5.993751 4.899124 3.900054 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376973 3.700229 2.720747 37 H 5.620606 6.437068 7.257038 7.639041 7.172958 38 H 7.233008 7.853238 8.386991 8.761707 8.454720 39 H 9.252383 9.702936 9.991461 10.350731 10.192317 40 H 8.343393 8.615994 8.291086 8.269831 8.245874 41 H 5.998850 6.436866 6.242880 6.143937 5.941627 42 H 4.295639 5.226572 5.241830 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472916 5.509851 4.953685 3.761356 2.419432 30 C 5.114796 4.125741 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346466 7.349428 9.047313 9.483745 10.918718 33 H 5.014461 6.460418 8.787083 8.611534 9.788020 34 H 2.965860 3.099623 4.347835 4.738505 6.080128 35 H 4.882072 5.318206 6.780140 6.366890 7.077239 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306631 4.853568 2.728393 2.737251 2.159562 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926185 6.141513 5.894713 4.628747 3.402129 41 H 4.449037 3.719562 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480838 6.206919 7.346632 43 H 3.051539 4.062905 6.029328 6.066404 7.330789 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931968 13.254925 13.654644 12.787390 11.411862 33 H 11.073928 12.193843 12.177024 11.026341 9.779117 34 H 6.997248 8.275419 8.737823 8.029919 6.705450 35 H 8.162133 9.020713 8.931284 7.955784 6.972163 36 H 6.257554 7.314510 7.289796 6.190095 4.902508 37 H 2.915356 4.251228 5.292355 5.314224 4.314689 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624314 9.729922 9.737915 8.631985 7.368880 43 H 8.451754 9.652877 9.877448 8.943532 7.634844 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464035 4.163096 0.000000 34 H 10.130254 5.620927 6.059278 0.000000 35 H 10.053598 8.144775 6.989111 4.186854 0.000000 36 H 8.603520 6.919806 4.897448 3.974545 5.127157 37 H 6.632545 9.730290 9.760056 5.053163 7.592928 38 H 4.580538 11.775565 11.293623 6.878043 8.504267 39 H 2.671744 14.059967 13.175705 9.049529 9.917676 40 H 2.673083 13.269105 11.201518 8.647796 8.139708 41 H 4.596757 10.792083 8.889417 6.311533 6.322091 42 H 11.039106 5.196736 2.577365 4.781785 6.217930 43 H 11.230185 4.791360 3.556573 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621714 2.248051 0.000000 39 H 8.318560 4.700132 2.453234 0.000000 40 H 6.499440 6.335958 4.949131 4.294179 0.000000 41 H 4.083141 4.785243 4.287364 4.948672 2.478736 42 H 2.504246 7.485123 8.874387 10.706397 8.879204 43 H 3.185299 6.905717 8.515475 10.536009 9.359244 41 42 43 41 H 0.000000 42 H 6.531322 0.000000 43 H 6.982098 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185737 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571770909 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2169. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1777 1281. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2169. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2156 396. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 3 cycles NFock= 3 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 -0.000000794 0.000000111 -0.000000259 2 9 0.000000374 0.000001417 -0.000000231 3 9 0.000000958 -0.000000269 0.000000339 4 8 -0.000000478 -0.000000126 -0.000000099 5 1 -0.000000481 -0.000000130 -0.000000124 6 7 0.000000409 -0.000000485 0.000000237 7 7 -0.000000198 -0.000000360 0.000000036 8 7 0.000000156 -0.000000583 0.000000189 9 7 -0.000000155 -0.000000109 -0.000000019 10 7 -0.000000100 0.000000017 -0.000000067 11 6 -0.000000031 -0.000000321 0.000000071 12 6 0.000000507 -0.000000656 0.000000308 13 6 0.000000084 -0.000000688 0.000000190 14 6 -0.000000041 -0.000000266 0.000000049 15 6 0.000000330 0.000000123 0.000000044 16 6 0.000000166 0.000000593 -0.000000093 17 6 0.000000464 0.000000998 -0.000000100 18 6 0.000000961 0.000000876 0.000000061 19 6 0.000001058 0.000000479 0.000000206 20 6 0.000000829 0.000000111 0.000000221 21 6 0.000000080 -0.000000226 0.000000092 22 6 -0.000000260 -0.000000058 -0.000000061 23 6 -0.000000859 0.000000181 -0.000000287 24 6 -0.000000469 0.000000056 -0.000000150 25 6 -0.000000407 0.000000038 -0.000000127 26 6 -0.000000711 0.000000170 -0.000000268 27 6 -0.000000666 0.000000093 -0.000000257 28 6 -0.000000242 0.000000026 -0.000000110 29 6 0.000000111 -0.000000058 -0.000000013 30 6 -0.000000001 -0.000000100 0.000000004 31 6 -0.000000200 0.000000080 0.000000076 32 1 -0.000000196 -0.000000155 -0.000000021 33 1 0.000000806 -0.000000816 0.000000427 34 1 -0.000000184 0.000000670 -0.000000215 35 1 0.000001145 0.000001145 0.000000053 36 1 0.000000302 -0.000000464 0.000000196 37 1 -0.000001163 0.000000309 -0.000000417 38 1 -0.000001062 0.000000284 -0.000000369 39 1 -0.000000933 0.000000268 -0.000000319 40 1 0.000000413 -0.000000187 0.000000180 41 1 0.000000271 -0.000000191 0.000000135 42 1 0.000000402 -0.000000831 0.000000317 43 1 -0.000000195 -0.000000964 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001417 RMS 0.000000455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000018 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 79 DE= -4.09D-12 DEPred=-5.57D-12 R= 7.35D-01 Trust test= 7.35D-01 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00087 0.00253 0.00337 0.00744 0.01116 Eigenvalues --- 0.01331 0.01537 0.01580 0.01676 0.01820 Eigenvalues --- 0.01904 0.01950 0.01994 0.02108 0.02114 Eigenvalues --- 0.02126 0.02171 0.02200 0.02210 0.02225 Eigenvalues --- 0.02233 0.02243 0.02307 0.02394 0.02473 Eigenvalues --- 0.02481 0.02542 0.02567 0.02618 0.02672 Eigenvalues --- 0.02845 0.03736 0.04149 0.05116 0.05704 Eigenvalues --- 0.05823 0.05884 0.06585 0.06646 0.07476 Eigenvalues --- 0.08301 0.08518 0.09283 0.10529 0.12308 Eigenvalues --- 0.13065 0.13965 0.15793 0.15904 0.15991 Eigenvalues --- 0.16000 0.16001 0.16011 0.16025 0.16097 Eigenvalues --- 0.16786 0.17871 0.18863 0.19669 0.21002 Eigenvalues --- 0.21993 0.22430 0.22814 0.22920 0.23818 Eigenvalues --- 0.23888 0.24267 0.24334 0.24557 0.24998 Eigenvalues --- 0.25210 0.25836 0.26005 0.26772 0.28179 Eigenvalues --- 0.28886 0.29722 0.30842 0.31815 0.32698 Eigenvalues --- 0.33235 0.34160 0.34376 0.34972 0.35099 Eigenvalues --- 0.35180 0.35341 0.35371 0.35440 0.35470 Eigenvalues --- 0.35502 0.35610 0.35641 0.35751 0.35884 Eigenvalues --- 0.36113 0.36258 0.36738 0.41602 0.42311 Eigenvalues --- 0.42774 0.43215 0.44791 0.46130 0.46752 Eigenvalues --- 0.46915 0.48332 0.48539 0.49189 0.49635 Eigenvalues --- 0.50392 0.51424 0.51809 0.53273 0.53963 Eigenvalues --- 0.54585 0.56330 0.57284 0.58965 0.60671 Eigenvalues --- 0.64922 0.67991 1.32142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-7.44501723D-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: 0.78775 0.21225 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 -0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 -0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 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-0.00000 -0.00000 D110 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.589370D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681367 5.296133 7.291139 2 9 0 -1.137525 7.905053 3.756142 3 9 0 3.818383 9.714334 3.895169 4 8 0 3.133384 5.687218 4.876690 5 1 0 3.391134 5.429055 3.965710 6 7 0 5.358892 7.366253 0.981250 7 7 0 4.540793 5.973082 2.545039 8 7 0 5.011679 7.104848 3.122679 9 7 0 2.004547 7.550151 8.468184 10 7 0 -0.402254 9.353916 15.460029 11 6 0 4.769133 6.181534 1.262310 12 6 0 5.489060 7.920783 2.171435 13 6 0 4.924411 7.275519 4.563120 14 6 0 3.515674 7.001720 5.052188 15 6 0 2.372619 8.051837 4.905979 16 6 0 1.032756 7.532454 4.538641 17 6 0 0.076653 8.366382 4.096380 18 6 0 0.271854 9.799019 4.214821 19 6 0 1.548674 10.216423 4.189299 20 6 0 2.586003 9.405635 4.365757 21 6 0 3.013398 7.630605 6.283467 22 6 0 2.262693 6.939588 7.351494 23 6 0 1.047638 5.496000 8.873043 24 6 0 1.313246 6.747716 9.348475 25 6 0 0.937735 7.291091 10.666802 26 6 0 0.270519 6.511175 11.617396 27 6 0 -0.076345 7.036752 12.849125 28 6 0 0.242478 8.363436 13.153807 29 6 0 0.909689 9.151796 12.212972 30 6 0 1.251781 8.616352 10.983058 31 6 0 -0.114398 8.912073 14.430052 32 1 0 4.500561 5.453286 0.510665 33 1 0 5.907939 8.892227 2.387988 34 1 0 0.829456 6.475496 4.642600 35 1 0 -0.577630 10.416263 4.500420 36 1 0 3.614120 8.436792 6.691006 37 1 0 0.524767 4.685889 9.358416 38 1 0 0.017994 5.479812 11.399642 39 1 0 -0.592987 6.424963 13.579493 40 1 0 1.156537 10.180334 12.449746 41 1 0 1.768481 9.220253 10.247951 42 1 0 5.254260 8.281098 4.805019 43 1 0 5.585832 6.551651 5.046402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220040 0.000000 3 F 5.968246 5.277676 0.000000 4 O 2.844445 4.941162 4.201223 0.000000 5 H 3.741584 5.165582 4.307103 0.981309 0.000000 6 N 7.591066 7.084756 4.046922 4.790250 4.065932 7 N 5.582119 6.119035 4.042486 2.738451 1.906827 8 N 5.633692 6.233323 2.971551 2.934999 2.478941 9 N 2.563294 5.674673 5.374585 4.200431 5.166619 10 N 9.356166 11.816125 12.316237 11.745318 12.724532 11 C 6.831180 6.639151 4.507388 3.997970 3.126256 12 C 6.899180 6.813456 2.996539 4.225686 3.718793 13 C 4.677327 6.147731 2.759942 2.414291 2.473311 14 C 3.359555 4.914062 2.964557 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484158 2.966558 16 C 3.605284 2.336933 3.596439 2.816347 3.211617 17 C 4.712539 1.342690 3.982211 4.138890 4.430660 18 C 5.632623 2.404963 3.561912 5.053051 5.374806 19 C 5.817927 3.570116 2.343115 4.847423 5.134544 20 C 5.124864 4.060547 1.354810 3.793059 4.076943 21 C 2.870447 4.867531 3.270153 2.402118 3.218930 22 C 1.744284 5.041841 4.697401 2.907093 3.875387 23 C 1.715803 6.063097 7.088766 4.511956 5.438601 24 C 2.544649 6.214491 6.694408 4.943119 5.918670 25 C 3.990983 7.241607 7.747597 6.396772 7.375025 26 C 4.709917 8.107083 9.081870 7.369669 8.334118 27 C 6.083626 9.195780 10.124805 8.699616 9.670737 28 C 6.771235 9.509502 10.016706 9.166796 10.146219 29 C 6.299688 8.789962 8.829655 8.412441 9.382628 30 C 4.983840 7.644805 7.617820 7.029081 7.998679 31 C 8.201456 10.770016 11.273604 10.593135 11.572495 32 H 7.344888 6.952144 5.484229 4.581056 3.628877 33 H 7.405180 7.244648 2.704385 4.915676 4.562573 34 H 3.021823 2.588137 4.470169 2.446276 2.848757 35 H 6.253552 2.678360 4.492657 6.023045 6.396034 36 H 3.736232 5.610197 3.080673 3.329115 4.064904 37 H 2.446172 6.671709 8.122822 5.281422 6.152206 38 H 4.436253 8.101858 9.417603 7.231706 8.163578 39 H 6.781618 9.949141 11.138505 9.495730 10.454180 40 H 7.123348 9.274609 8.971252 9.024810 9.977321 41 H 4.914167 7.233132 6.693583 6.572347 7.514835 42 H 5.277914 6.488180 2.223451 3.351337 3.508537 43 H 4.675470 6.978539 3.801550 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633502 6.149436 0.000000 10 N 15.709127 14.235896 13.659400 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206126 14.606444 13 C 3.609266 2.432315 1.453140 4.883702 12.305922 14 C 4.483623 2.897372 2.443701 3.775356 11.366888 15 C 4.979091 3.820502 3.322888 3.616141 10.990147 16 C 5.603401 4.325785 4.244953 4.047962 11.164842 17 C 6.213400 5.297461 5.185947 4.847234 11.416528 18 C 6.500176 5.970746 5.560330 5.113778 11.274185 19 C 5.738711 5.446312 4.776189 5.062183 11.470807 20 C 4.827306 4.349556 3.566899 4.539914 11.489788 21 C 5.803855 4.365337 3.776259 2.407746 9.942121 22 C 7.095667 5.406097 5.046495 1.298624 8.870134 23 C 9.185051 7.243852 7.167197 2.301982 7.770076 24 C 9.314521 7.569932 7.250276 1.377211 6.861947 25 C 10.647169 8.982328 8.575868 2.457462 5.387564 26 C 11.821603 10.041537 9.746347 3.742173 4.826969 27 C 13.057443 11.341232 10.977084 4.877123 3.506036 28 C 13.241722 11.693386 11.178231 5.071625 2.591407 29 C 12.212090 10.805465 10.180852 4.217513 3.507909 30 C 10.884267 9.434227 8.843474 2.833378 4.829400 31 C 14.601943 13.098169 12.545893 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348906 14.522739 34 H 5.891920 4.292576 4.494134 4.143769 11.261403 35 H 7.545158 7.054334 6.641086 5.534022 11.012374 36 H 6.065608 4.910971 4.057118 2.556407 9.688557 37 H 10.036435 8.012955 8.054077 3.344586 7.738186 38 H 11.858614 9.955050 9.802334 4.101968 5.627791 39 H 13.965193 12.178632 11.883581 5.842834 3.485909 40 H 12.534163 11.280841 10.550588 4.846629 3.489213 41 H 10.109407 8.807082 8.109425 2.452048 5.647629 42 H 3.933077 3.308094 2.067046 4.951131 12.111001 43 H 4.152173 2.771943 2.082400 5.052841 12.335052 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745275 4.148145 2.689212 1.559069 0.000000 16 C 5.149742 5.060940 3.900204 2.590422 1.483215 17 C 5.901261 5.761781 4.990850 3.821352 2.454761 18 C 6.482980 5.909521 5.304304 4.364450 2.818431 19 C 5.934556 4.986821 4.492690 3.866262 2.424448 20 C 4.979184 3.930341 3.169306 2.667261 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576550 22 C 6.628352 6.181035 3.869447 2.619280 2.688815 23 C 8.499574 8.397461 6.063950 4.791381 4.901580 24 C 8.811912 8.385906 6.018198 4.834593 4.749609 25 C 10.215440 9.658278 7.290320 6.184933 5.985375 26 C 11.294866 10.883306 8.485619 7.339865 7.199694 27 C 12.588262 12.073454 9.681035 8.584640 8.373852 28 C 12.909648 12.179288 9.843980 8.843320 8.524158 29 C 11.984773 11.104886 8.840738 7.917753 7.532744 30 C 10.620407 9.802196 7.516757 6.550379 6.205308 31 C 14.307137 13.514995 11.199297 10.235781 9.880953 32 H 1.080485 3.134299 4.463472 4.898274 5.531672 33 H 3.148315 1.079842 2.883101 4.049062 4.420974 34 H 5.199407 5.468768 4.173129 2.767750 2.221615 35 H 7.550242 6.961058 6.335666 5.358982 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004135 5.731684 5.879487 38 H 11.217452 11.002304 8.604389 7.405413 7.370701 39 H 13.435944 13.014321 10.604721 9.483073 9.309747 40 H 12.417728 11.380685 9.210520 8.390052 7.932073 41 H 9.948843 8.986737 6.786692 5.913588 5.501531 42 H 4.146602 2.668468 1.085590 2.172690 2.892509 43 H 3.888874 3.185800 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061696 3.635576 2.647831 22 C 3.126719 4.172562 4.688123 4.609441 3.885941 23 C 4.788988 5.656714 6.388806 6.668650 6.161772 24 C 4.881495 5.633272 6.062124 6.221291 5.788948 25 C 6.133648 6.713282 6.954219 7.133643 6.847719 26 C 7.192551 7.748875 8.099878 8.398760 8.144055 27 C 8.398807 8.854483 9.072075 9.367154 9.201479 28 C 8.691153 9.058945 9.053575 9.246736 9.154677 29 C 7.844282 8.196944 8.049605 8.119179 8.028278 30 C 6.538601 6.990690 6.940316 6.985953 6.796454 31 C 10.052826 10.349834 10.260936 10.456585 10.431960 32 H 5.707294 6.396440 7.105500 6.703243 5.843658 33 H 5.499245 6.099099 5.993750 4.899123 3.900053 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387564 4.376973 3.700229 2.720747 37 H 5.620606 6.437069 7.257040 7.639042 7.172959 38 H 7.233008 7.853239 8.386992 8.761707 8.454720 39 H 9.252382 9.702936 9.991460 10.350731 10.192316 40 H 8.343390 8.615990 8.291082 8.269828 8.245872 41 H 5.998847 6.436863 6.242877 6.143935 5.941625 42 H 4.295639 5.226572 5.241830 4.225631 2.928674 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472916 5.509851 4.953685 3.761356 2.419432 30 C 5.114796 4.125741 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704825 4.230439 32 H 6.346466 7.349428 9.047313 9.483745 10.918718 33 H 5.014461 6.460418 8.787083 8.611534 9.788020 34 H 2.965860 3.099622 4.347835 4.738504 6.080126 35 H 4.882073 5.318207 6.780142 6.366891 7.077239 36 H 1.084846 2.122314 4.471730 3.899890 4.927740 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306631 4.853568 2.728393 2.737251 2.159562 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926185 6.141513 5.894713 4.628747 3.402129 41 H 4.449037 3.719562 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480838 6.206920 7.346633 43 H 3.051539 4.062905 6.029328 6.066405 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931968 13.254925 13.654644 12.787390 11.411861 33 H 11.073928 12.193843 12.177024 11.026341 9.779117 34 H 6.997247 8.275417 8.737820 8.029916 6.705448 35 H 8.162133 9.020713 8.931282 7.955782 6.972161 36 H 6.257554 7.314510 7.289797 6.190096 4.902509 37 H 2.915356 4.251228 5.292355 5.314224 4.314689 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624314 9.729922 9.737916 8.631986 7.368881 43 H 8.451755 9.652878 9.877450 8.943534 7.634846 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464035 4.163096 0.000000 34 H 10.130251 5.620927 6.059278 0.000000 35 H 10.053595 8.144772 6.989110 4.186854 0.000000 36 H 8.603520 6.919806 4.897448 3.974544 5.127158 37 H 6.632545 9.730290 9.760056 5.053163 7.592931 38 H 4.580538 11.775565 11.293623 6.878043 8.504269 39 H 2.671745 14.059967 13.175705 9.049528 9.917676 40 H 2.673083 13.269105 11.201518 8.647793 8.139704 41 H 4.596757 10.792083 8.889417 6.311531 6.322088 42 H 11.039107 5.196736 2.577365 4.781785 6.217930 43 H 11.230187 4.791360 3.556573 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621714 2.248051 0.000000 39 H 8.318561 4.700132 2.453234 0.000000 40 H 6.499441 6.335958 4.949131 4.294179 0.000000 41 H 4.083142 4.785243 4.287364 4.948672 2.478736 42 H 2.504246 7.485123 8.874387 10.706397 8.879205 43 H 3.185299 6.905716 8.515475 10.536010 9.359247 41 42 43 41 H 0.000000 42 H 6.531323 0.000000 43 H 6.982100 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572137046 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3220. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3078 1127. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3220. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2536 1372. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 1 cycles NFock= 1 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 -0.000000833 0.000000163 -0.000000280 2 9 0.000000372 0.000001391 -0.000000246 3 9 0.000001101 -0.000000197 0.000000255 4 8 -0.000000447 -0.000000088 -0.000000091 5 1 -0.000000462 -0.000000135 -0.000000112 6 7 0.000000486 -0.000000553 0.000000213 7 7 -0.000000183 -0.000000357 0.000000049 8 7 0.000000080 -0.000000548 0.000000204 9 7 -0.000000055 -0.000000129 -0.000000015 10 7 -0.000000026 -0.000000018 0.000000027 11 6 0.000000080 -0.000000382 0.000000079 12 6 0.000000410 -0.000000610 0.000000294 13 6 0.000000014 -0.000000683 0.000000201 14 6 -0.000000084 -0.000000208 0.000000066 15 6 0.000000292 -0.000000067 0.000000050 16 6 0.000000139 0.000000647 -0.000000139 17 6 0.000000601 0.000001025 -0.000000065 18 6 0.000000909 0.000000838 0.000000117 19 6 0.000000866 0.000000610 0.000000163 20 6 0.000000807 -0.000000021 0.000000332 21 6 0.000000057 -0.000000243 0.000000066 22 6 -0.000000258 -0.000000060 -0.000000067 23 6 -0.000000910 0.000000174 -0.000000330 24 6 -0.000000473 0.000000057 -0.000000131 25 6 -0.000000427 0.000000056 -0.000000119 26 6 -0.000000810 0.000000200 -0.000000296 27 6 -0.000000695 0.000000181 -0.000000249 28 6 -0.000000232 0.000000037 -0.000000057 29 6 0.000000159 -0.000000124 0.000000078 30 6 0.000000043 -0.000000102 0.000000039 31 6 -0.000000202 0.000000048 -0.000000122 32 1 -0.000000166 -0.000000169 -0.000000011 33 1 0.000000793 -0.000000790 0.000000427 34 1 -0.000000167 0.000000707 -0.000000224 35 1 0.000001203 0.000001110 0.000000032 36 1 0.000000297 -0.000000454 0.000000200 37 1 -0.000001180 0.000000312 -0.000000416 38 1 -0.000001104 0.000000293 -0.000000394 39 1 -0.000000947 0.000000277 -0.000000345 40 1 0.000000453 -0.000000217 0.000000187 41 1 0.000000292 -0.000000199 0.000000137 42 1 0.000000398 -0.000000823 0.000000313 43 1 -0.000000190 -0.000000948 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001391 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000100 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 80 Trust test= 0.00D+00 RLast= 5.19D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00056 0.00251 0.00487 0.00723 0.01092 Eigenvalues --- 0.01286 0.01541 0.01625 0.01691 0.01838 Eigenvalues --- 0.01914 0.01957 0.01983 0.02100 0.02113 Eigenvalues --- 0.02134 0.02171 0.02202 0.02205 0.02229 Eigenvalues --- 0.02232 0.02238 0.02246 0.02405 0.02480 Eigenvalues --- 0.02520 0.02542 0.02591 0.02626 0.02723 Eigenvalues --- 0.02885 0.03898 0.04372 0.05264 0.05721 Eigenvalues --- 0.05841 0.05927 0.06600 0.06658 0.07491 Eigenvalues --- 0.08228 0.08513 0.09287 0.10425 0.12262 Eigenvalues --- 0.13154 0.14184 0.15741 0.15894 0.15992 Eigenvalues --- 0.15999 0.16001 0.16010 0.16029 0.16096 Eigenvalues --- 0.16648 0.17895 0.18859 0.19732 0.21040 Eigenvalues --- 0.21979 0.22543 0.22835 0.22922 0.23860 Eigenvalues --- 0.23965 0.24252 0.24347 0.24522 0.25001 Eigenvalues --- 0.25204 0.25805 0.25996 0.26965 0.28157 Eigenvalues --- 0.29116 0.29703 0.30751 0.31795 0.32738 Eigenvalues --- 0.33216 0.34252 0.34378 0.34998 0.35107 Eigenvalues --- 0.35204 0.35338 0.35373 0.35436 0.35469 Eigenvalues --- 0.35495 0.35610 0.35641 0.35768 0.35889 Eigenvalues --- 0.36112 0.36263 0.36755 0.41561 0.42717 Eigenvalues --- 0.43153 0.43327 0.44267 0.46128 0.46797 Eigenvalues --- 0.46933 0.48385 0.48664 0.49062 0.49702 Eigenvalues --- 0.50354 0.51401 0.51768 0.53300 0.53920 Eigenvalues --- 0.54636 0.56382 0.57090 0.58993 0.60476 Eigenvalues --- 0.64924 0.68011 1.32821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.47832431D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17991 0.82009 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 -0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 -0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 0.00000 0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 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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=-8.748690D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681359 5.296137 7.291136 2 9 0 -1.137528 7.905051 3.756137 3 9 0 3.818379 9.714335 3.895162 4 8 0 3.133383 5.687220 4.876690 5 1 0 3.391135 5.429056 3.965711 6 7 0 5.358903 7.366248 0.981254 7 7 0 4.540797 5.973082 2.545042 8 7 0 5.011682 7.104848 3.122682 9 7 0 2.004543 7.550153 8.468183 10 7 0 -0.402240 9.353910 15.460036 11 6 0 4.769142 6.181531 1.262314 12 6 0 5.489067 7.920780 2.171439 13 6 0 4.924409 7.275522 4.563123 14 6 0 3.515671 7.001722 5.052187 15 6 0 2.372616 8.051838 4.905975 16 6 0 1.032754 7.532454 4.538637 17 6 0 0.076650 8.366381 4.096376 18 6 0 0.271850 9.799018 4.214818 19 6 0 1.548669 10.216423 4.189295 20 6 0 2.585999 9.405635 4.365753 21 6 0 3.013393 7.630608 6.283466 22 6 0 2.262687 6.939591 7.351492 23 6 0 1.047631 5.496003 8.873041 24 6 0 1.313241 6.747718 9.348474 25 6 0 0.937733 7.291092 10.666802 26 6 0 0.270518 6.511175 11.617396 27 6 0 -0.076342 7.036751 12.849126 28 6 0 0.242484 8.363434 13.153810 29 6 0 0.909693 9.151795 12.212975 30 6 0 1.251781 8.616352 10.983059 31 6 0 -0.114387 8.912069 14.430057 32 1 0 4.500573 5.453281 0.510669 33 1 0 5.907946 8.892225 2.387991 34 1 0 0.829454 6.475496 4.642594 35 1 0 -0.577635 10.416261 4.500417 36 1 0 3.614113 8.436795 6.691005 37 1 0 0.524759 4.685893 9.358413 38 1 0 0.017992 5.479813 11.399641 39 1 0 -0.592983 6.424961 13.579495 40 1 0 1.156543 10.180332 12.449749 41 1 0 1.768480 9.220253 10.247952 42 1 0 5.254256 8.281102 4.805020 43 1 0 5.585830 6.551656 5.046408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220036 0.000000 3 F 5.968246 5.277674 0.000000 4 O 2.844445 4.941164 4.201223 0.000000 5 H 3.741584 5.165584 4.307102 0.981309 0.000000 6 N 7.591067 7.084766 4.046923 4.790250 4.065933 7 N 5.582118 6.119038 4.042485 2.738451 1.906826 8 N 5.633693 6.233327 2.971551 2.934999 2.478941 9 N 2.563294 5.674675 5.374588 4.200431 5.166618 10 N 9.356166 11.816137 12.316243 11.745317 12.724531 11 C 6.831180 6.639159 4.507388 3.997970 3.126256 12 C 6.899181 6.813464 2.996542 4.225687 3.718794 13 C 4.677327 6.147732 2.759942 2.414291 2.473311 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709544 3.696591 2.424019 2.484158 2.966557 16 C 3.605281 2.336933 3.596438 2.816348 3.211618 17 C 4.712535 1.342690 3.982210 4.138891 4.430662 18 C 5.632618 2.404963 3.561912 5.053052 5.374808 19 C 5.817923 3.570115 2.343115 4.847423 5.134545 20 C 5.124862 4.060547 1.354810 3.793059 4.076943 21 C 2.870447 4.867531 3.270155 2.402118 3.218930 22 C 1.744284 5.041840 4.697403 2.907093 3.875387 23 C 1.715803 6.063096 7.088768 4.511956 5.438601 24 C 2.544649 6.214493 6.694411 4.943119 5.918670 25 C 3.990983 7.241612 7.747601 6.396771 7.375024 26 C 4.709917 8.107088 9.081874 7.369669 8.334118 27 C 6.083626 9.195788 10.124810 8.699615 9.670737 28 C 6.771235 9.509511 10.016712 9.166795 10.146218 29 C 6.299688 8.789971 8.829661 8.412440 9.382628 30 C 4.983840 7.644812 7.617825 7.029081 7.998679 31 C 8.201456 10.770027 11.273611 10.593134 11.572494 32 H 7.344889 6.952152 5.484229 4.581056 3.628877 33 H 7.405182 7.244656 2.704390 4.915677 4.562574 34 H 3.021821 2.588137 4.470168 2.446277 2.848757 35 H 6.253546 2.678360 4.492657 6.023045 6.396035 36 H 3.736232 5.610196 3.080677 3.329115 4.064904 37 H 2.446172 6.671707 8.122824 5.281422 6.152206 38 H 4.436253 8.101861 9.417607 7.231706 8.163577 39 H 6.781617 9.949148 11.138509 9.495730 10.454179 40 H 7.123348 9.274619 8.971259 9.024809 9.977321 41 H 4.914167 7.233139 6.693589 6.572347 7.514835 42 H 5.277915 6.488179 2.223452 3.351338 3.508537 43 H 4.675471 6.978540 3.801551 2.605868 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206075 6.633501 6.149436 0.000000 10 N 15.709129 14.235895 13.659398 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439641 12 C 1.319465 2.198255 1.341084 7.206127 14.606444 13 C 3.609266 2.432316 1.453140 4.883701 12.305918 14 C 4.483624 2.897372 2.443701 3.775356 11.366888 15 C 4.979094 3.820503 3.322889 3.616143 10.990151 16 C 5.603407 4.325786 4.244955 4.047965 11.164850 17 C 6.213409 5.297464 5.185950 4.847236 11.416538 18 C 6.500186 5.970749 5.560334 5.113778 11.274194 19 C 5.738720 5.446314 4.776192 5.062183 11.470814 20 C 4.827311 4.349557 3.566901 4.539916 11.489794 21 C 5.803857 4.365337 3.776259 2.407746 9.942121 22 C 7.095669 5.406097 5.046495 1.298624 8.870134 23 C 9.185052 7.243851 7.167197 2.301982 7.770076 24 C 9.314522 7.569931 7.250275 1.377211 6.861947 25 C 10.647170 8.982327 8.575867 2.457462 5.387564 26 C 11.821604 10.041535 9.746345 3.742173 4.826969 27 C 13.057444 11.341231 10.977083 4.877123 3.506036 28 C 13.241724 11.693384 11.178230 5.071625 2.591407 29 C 12.212092 10.805464 10.180851 4.217513 3.507909 30 C 10.884269 9.434226 8.843473 2.833378 4.829401 31 C 14.601945 13.098167 12.545891 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130206 7.348908 14.522740 34 H 5.891923 4.292576 4.494134 4.143772 11.261412 35 H 7.545169 7.054338 6.641089 5.534021 11.012385 36 H 6.065610 4.910971 4.057119 2.556406 9.688555 37 H 10.036436 8.012954 8.054077 3.344586 7.738186 38 H 11.858615 9.955049 9.802333 4.101968 5.627791 39 H 13.965194 12.178631 11.883579 5.842834 3.485909 40 H 12.534165 11.280840 10.550587 4.846629 3.489213 41 H 10.109410 8.807081 8.109425 2.452048 5.647629 42 H 3.933077 3.308094 2.067046 4.951130 12.110997 43 H 4.152172 2.771944 2.082400 5.052837 12.335043 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610772 1.516144 0.000000 15 C 4.745277 4.148148 2.689212 1.559068 0.000000 16 C 5.149746 5.060944 3.900204 2.590422 1.483216 17 C 5.901268 5.761789 4.990851 3.821352 2.454761 18 C 6.482988 5.909529 5.304305 4.364450 2.818431 19 C 5.934561 4.986828 4.492690 3.866261 2.424448 20 C 4.979187 3.930346 3.169306 2.667260 1.473139 21 C 5.513116 4.808527 2.595698 1.470995 1.576550 22 C 6.628353 6.181037 3.869446 2.619280 2.688815 23 C 8.499574 8.397462 6.063950 4.791381 4.901580 24 C 8.811913 8.385907 6.018197 4.834593 4.749610 25 C 10.215441 9.658279 7.290317 6.184933 5.985378 26 C 11.294867 10.883306 8.485617 7.339865 7.199696 27 C 12.588262 12.073455 9.681032 8.584640 8.373855 28 C 12.909649 12.179288 9.843977 8.843320 8.524162 29 C 11.984773 11.104887 8.840734 7.917753 7.532748 30 C 10.620408 9.802197 7.516754 6.550379 6.205311 31 C 14.307137 13.514995 11.199293 10.235780 9.880958 32 H 1.080485 3.134299 4.463472 4.898274 5.531674 33 H 3.148315 1.079842 2.883101 4.049064 4.420979 34 H 5.199409 5.468771 4.173130 2.767750 2.221615 35 H 7.550250 6.961066 6.335666 5.358981 3.802494 36 H 5.990910 4.920184 2.755597 2.180561 2.208130 37 H 9.262750 9.314583 7.004135 5.731684 5.879487 38 H 11.217453 11.002305 8.604387 7.405413 7.370703 39 H 13.435944 13.014322 10.604717 9.483073 9.309750 40 H 12.417729 11.380686 9.210516 8.390052 7.932077 41 H 9.948844 8.986738 6.786689 5.913588 5.501535 42 H 4.146601 2.668468 1.085590 2.172690 2.892508 43 H 3.888874 3.185798 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635575 2.647831 22 C 3.126719 4.172561 4.688121 4.609439 3.885941 23 C 4.788988 5.656713 6.388803 6.668648 6.161772 24 C 4.881497 5.633273 6.062124 6.221291 5.788950 25 C 6.133653 6.713286 6.954221 7.133645 6.847721 26 C 7.192555 7.748879 8.099881 8.398762 8.144058 27 C 8.398813 8.854488 9.072080 9.367158 9.201483 28 C 8.691160 9.058953 9.053582 9.246741 9.154681 29 C 7.844289 8.196952 8.049612 8.119184 8.028283 30 C 6.538607 6.990695 6.940320 6.985957 6.796458 31 C 10.052834 10.349843 10.260944 10.456591 10.431966 32 H 5.707298 6.396447 7.105508 6.703249 5.843661 33 H 5.499250 6.099107 5.993759 4.899132 3.900060 34 H 1.081341 2.107253 3.397016 3.836311 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376971 3.700228 2.720748 37 H 5.620606 6.437067 7.257037 7.639040 7.172958 38 H 7.233011 7.853241 8.386993 8.761708 8.454722 39 H 9.252388 9.702941 9.991465 10.350735 10.192320 40 H 8.343398 8.615999 8.291090 8.269835 8.245877 41 H 5.998853 6.436868 6.242882 6.143939 5.941630 42 H 4.295639 5.226572 5.241829 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519404 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472916 5.509851 4.953685 3.761356 2.419432 30 C 5.114796 4.125741 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704825 4.230439 32 H 6.346466 7.349429 9.047314 9.483746 10.918718 33 H 5.014463 6.460420 8.787085 8.611536 9.788021 34 H 2.965861 3.099623 4.347837 4.738508 6.080132 35 H 4.882070 5.318204 6.780138 6.366889 7.077240 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306631 4.853568 2.728393 2.737251 2.159562 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926185 6.141514 5.894713 4.628747 3.402129 41 H 4.449037 3.719562 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480838 6.206918 7.346630 43 H 3.051538 4.062904 6.029326 6.066402 7.330785 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254926 13.654645 12.787391 11.411863 33 H 11.073929 12.193844 12.177025 11.026342 9.779119 34 H 6.997253 8.275424 8.737828 8.029924 6.705454 35 H 8.162135 9.020717 8.931288 7.955788 6.972165 36 H 6.257553 7.314509 7.289795 6.190094 4.902507 37 H 2.915356 4.251228 5.292355 5.314224 4.314689 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624312 9.729919 9.737912 8.631983 7.368878 43 H 8.451750 9.652872 9.877442 8.943527 7.634840 31 32 33 34 35 31 C 0.000000 32 H 15.066866 0.000000 33 H 13.464036 4.163096 0.000000 34 H 10.130260 5.620929 6.059282 0.000000 35 H 10.053604 8.144781 6.989119 4.186854 0.000000 36 H 8.603519 6.919806 4.897450 3.974545 5.127155 37 H 6.632545 9.730290 9.760057 5.053164 7.592926 38 H 4.580538 11.775565 11.293624 6.878047 8.504269 39 H 2.671745 14.059967 13.175706 9.049535 9.917680 40 H 2.673083 13.269106 11.201519 8.647801 8.139713 41 H 4.596757 10.792084 8.889419 6.311537 6.322092 42 H 11.039103 5.196736 2.577365 4.781785 6.217929 43 H 11.230179 4.791360 3.556572 4.774095 7.295312 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621713 2.248051 0.000000 39 H 8.318559 4.700132 2.453234 0.000000 40 H 6.499439 6.335958 4.949131 4.294179 0.000000 41 H 4.083141 4.785243 4.287364 4.948672 2.478736 42 H 2.504246 7.485123 8.874385 10.706394 8.879201 43 H 3.185297 6.905715 8.515471 10.536003 9.359239 41 42 43 41 H 0.000000 42 H 6.531320 0.000000 43 H 6.982094 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185735 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3569789699 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2109. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1043 321. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2637. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3286 1791. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 2 cycles NFock= 2 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 -0.000000760 0.000000157 -0.000000239 2 9 0.000000342 0.000001398 -0.000000233 3 9 0.000001213 -0.000000163 0.000000279 4 8 -0.000000458 -0.000000062 -0.000000143 5 1 -0.000000487 -0.000000123 -0.000000095 6 7 0.000000310 -0.000000451 0.000000208 7 7 -0.000000128 -0.000000426 0.000000003 8 7 0.000000176 -0.000000565 0.000000245 9 7 -0.000000126 -0.000000096 -0.000000105 10 7 -0.000000184 0.000000082 0.000000020 11 6 -0.000000059 -0.000000316 0.000000082 12 6 0.000000525 -0.000000665 0.000000269 13 6 0.000000058 -0.000000740 0.000000228 14 6 -0.000000076 -0.000000216 0.000000097 15 6 0.000000265 -0.000000114 0.000000019 16 6 0.000000133 0.000000673 -0.000000112 17 6 0.000000671 0.000001108 -0.000000055 18 6 0.000000871 0.000000707 0.000000123 19 6 0.000000854 0.000000789 0.000000121 20 6 0.000000710 -0.000000164 0.000000374 21 6 0.000000054 -0.000000283 0.000000029 22 6 -0.000000194 -0.000000063 -0.000000059 23 6 -0.000000838 0.000000131 -0.000000323 24 6 -0.000000494 0.000000062 -0.000000108 25 6 -0.000000385 0.000000058 -0.000000098 26 6 -0.000000737 0.000000167 -0.000000236 27 6 -0.000000660 0.000000297 -0.000000185 28 6 -0.000000281 0.000000069 -0.000000003 29 6 0.000000033 -0.000000144 0.000000143 30 6 0.000000019 -0.000000089 0.000000059 31 6 -0.000000049 -0.000000106 -0.000000331 32 1 -0.000000208 -0.000000143 -0.000000011 33 1 0.000000798 -0.000000785 0.000000446 34 1 -0.000000177 0.000000736 -0.000000209 35 1 0.000001239 0.000001100 0.000000006 36 1 0.000000290 -0.000000451 0.000000198 37 1 -0.000001182 0.000000300 -0.000000401 38 1 -0.000001072 0.000000272 -0.000000386 39 1 -0.000000933 0.000000283 -0.000000369 40 1 0.000000411 -0.000000231 0.000000151 41 1 0.000000289 -0.000000197 0.000000120 42 1 0.000000408 -0.000000826 0.000000319 43 1 -0.000000181 -0.000000968 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001398 RMS 0.000000461 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 0.000000069 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 81 DE= -3.59D-11 DEPred=-8.75D-12 R= 4.11D+00 Trust test= 4.11D+00 RLast= 1.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00078 0.00226 0.00366 0.00752 0.01140 Eigenvalues --- 0.01362 0.01543 0.01583 0.01657 0.01827 Eigenvalues --- 0.01904 0.01966 0.01994 0.02109 0.02112 Eigenvalues --- 0.02133 0.02171 0.02200 0.02205 0.02225 Eigenvalues --- 0.02233 0.02242 0.02335 0.02406 0.02480 Eigenvalues --- 0.02491 0.02544 0.02576 0.02619 0.02826 Eigenvalues --- 0.02881 0.03766 0.04092 0.05128 0.05704 Eigenvalues --- 0.05818 0.05875 0.06572 0.06638 0.07485 Eigenvalues --- 0.08276 0.08407 0.09273 0.10402 0.12347 Eigenvalues --- 0.13069 0.13803 0.15793 0.15872 0.15992 Eigenvalues --- 0.16000 0.16001 0.16010 0.16026 0.16098 Eigenvalues --- 0.16789 0.17881 0.18892 0.19694 0.20976 Eigenvalues --- 0.21972 0.22347 0.22801 0.22901 0.23799 Eigenvalues --- 0.23885 0.24280 0.24318 0.24588 0.24998 Eigenvalues --- 0.25191 0.25768 0.25964 0.26875 0.28225 Eigenvalues --- 0.28881 0.29683 0.30767 0.31798 0.32770 Eigenvalues --- 0.33209 0.34208 0.34382 0.35006 0.35098 Eigenvalues --- 0.35174 0.35341 0.35373 0.35438 0.35469 Eigenvalues --- 0.35507 0.35592 0.35643 0.35738 0.35890 Eigenvalues --- 0.36113 0.36257 0.36722 0.41355 0.41933 Eigenvalues --- 0.42769 0.43126 0.44567 0.46129 0.46838 Eigenvalues --- 0.46958 0.48299 0.48531 0.49212 0.49628 Eigenvalues --- 0.50347 0.51489 0.51751 0.53298 0.54144 Eigenvalues --- 0.54661 0.56335 0.57443 0.59031 0.60622 Eigenvalues --- 0.64913 0.68004 1.31097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-7.70264026D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.84293338D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 -0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 -0.00000 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0.00000 2.09413 A7 2.28238 0.00000 0.00000 -0.00000 -0.00000 2.28237 A8 1.95571 0.00000 0.00000 0.00000 0.00000 1.95571 A9 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 -0.00000 0.00000 0.00000 0.00000 2.15801 A11 2.12562 -0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 -0.00000 0.00000 -0.00000 -0.00000 1.92730 A13 2.21085 0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 -0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 -0.00000 0.00000 -0.00000 -0.00000 1.93301 A16 1.88749 0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A20 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A21 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A22 2.01142 0.00000 0.00000 -0.00000 -0.00000 2.01142 A23 2.00318 0.00000 0.00000 0.00000 0.00000 2.00318 A24 2.12862 -0.00000 0.00000 -0.00000 -0.00000 2.12862 A25 2.10606 0.00000 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D96 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D97 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00097 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13839 0.00000 0.00000 0.00001 0.00001 3.13839 D100 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D101 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D103 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D104 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D105 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D106 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 0.00000 0.00000 0.00000 0.00000 3.14127 D108 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.800431D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681418 5.296113 7.291159 2 9 0 -1.137520 7.905036 3.756176 3 9 0 3.818386 9.714336 3.895186 4 8 0 3.133398 5.687212 4.876690 5 1 0 3.391132 5.429055 3.965703 6 7 0 5.358857 7.366276 0.981232 7 7 0 4.540766 5.973098 2.545018 8 7 0 5.011669 7.104854 3.122663 9 7 0 2.004568 7.550142 8.468190 10 7 0 -0.402315 9.353945 15.459996 11 6 0 4.769092 6.181560 1.262288 12 6 0 5.489046 7.920793 2.171421 13 6 0 4.924419 7.275515 4.563107 14 6 0 3.515687 7.001714 5.052189 15 6 0 2.372629 8.051831 4.905995 16 6 0 1.032766 7.532446 4.538667 17 6 0 0.076659 8.366370 4.096406 18 6 0 0.271856 9.799006 4.214842 19 6 0 1.548675 10.216415 4.189316 20 6 0 2.586007 9.405630 4.365773 21 6 0 3.013422 7.630594 6.283474 22 6 0 2.262725 6.939575 7.351505 23 6 0 1.047682 5.495983 8.873060 24 6 0 1.313271 6.747706 9.348483 25 6 0 0.937744 7.291089 10.666803 26 6 0 0.270486 6.511188 11.617380 27 6 0 -0.076394 7.036773 12.849101 28 6 0 0.242453 8.363448 13.153792 29 6 0 0.909704 9.151794 12.212973 30 6 0 1.251813 8.616342 10.983066 31 6 0 -0.114442 8.912094 14.430027 32 1 0 4.500504 5.453321 0.510640 33 1 0 5.907935 8.892233 2.387977 34 1 0 0.829466 6.475488 4.642632 35 1 0 -0.577629 10.416250 4.500441 36 1 0 3.614147 8.436780 6.691010 37 1 0 0.524820 4.685868 9.358437 38 1 0 0.017938 5.479832 11.399618 39 1 0 -0.593069 6.424995 13.579456 40 1 0 1.156569 10.180326 12.449752 41 1 0 1.768542 9.220232 10.247971 42 1 0 5.254271 8.281093 4.805008 43 1 0 5.585846 6.551644 5.046376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220057 0.000000 3 F 5.968245 5.277679 0.000000 4 O 2.844445 4.941157 4.201224 0.000000 5 H 3.741584 5.165566 4.307104 0.981310 0.000000 6 N 7.591068 7.084737 4.046920 4.790252 4.065936 7 N 5.582117 6.119005 4.042480 2.738450 1.906827 8 N 5.633691 6.233310 2.971550 2.935000 2.478943 9 N 2.563293 5.674658 5.374573 4.200433 5.166620 10 N 9.356166 11.816060 12.316210 11.745321 12.724535 11 C 6.831181 6.639120 4.507382 3.997971 3.126258 12 C 6.899181 6.813448 2.996542 4.225689 3.718797 13 C 4.677323 6.147726 2.759941 2.414290 2.473312 14 C 3.359554 4.914060 2.964557 1.380167 1.915521 15 C 3.709550 3.696591 2.424019 2.484160 2.966555 16 C 3.605294 2.336933 3.596442 2.816346 3.211609 17 C 4.712555 1.342690 3.982213 4.138887 4.430647 18 C 5.632640 2.404962 3.561913 5.053050 5.374796 19 C 5.817940 3.570116 2.343115 4.847423 5.134537 20 C 5.124870 4.060547 1.354810 3.793060 4.076939 21 C 2.870447 4.867533 3.270147 2.402118 3.218929 22 C 1.744284 5.041842 4.697395 2.907093 3.875387 23 C 1.715803 6.063097 7.088761 4.511957 5.438602 24 C 2.544649 6.214474 6.694396 4.943121 5.918671 25 C 3.990984 7.241575 7.747581 6.396775 7.375027 26 C 4.709918 8.107023 9.081852 7.369675 8.334123 27 C 6.083627 9.195714 10.124784 8.699621 9.670742 28 C 6.771235 9.509450 10.016684 9.166799 10.146221 29 C 6.299687 8.789934 8.829635 8.412442 9.382629 30 C 4.983840 7.644790 7.617804 7.029082 7.998679 31 C 8.201455 10.769956 11.273580 10.593139 11.572497 32 H 7.344889 6.952102 5.484221 4.581056 3.628878 33 H 7.405182 7.244651 2.704394 4.915680 4.562578 34 H 3.021828 2.588136 4.470174 2.446275 2.848752 35 H 6.253574 2.678358 4.492657 6.023045 6.396024 36 H 3.736229 5.610200 3.080664 3.329114 4.064904 37 H 2.446172 6.671712 8.122818 5.281423 6.152207 38 H 4.436254 8.101783 9.417585 7.231714 8.163584 39 H 6.781618 9.949059 11.138482 9.495737 10.454186 40 H 7.123347 9.274592 8.971233 9.024810 9.977321 41 H 4.914167 7.233142 6.693570 6.572345 7.514833 42 H 5.277910 6.488179 2.223449 3.351337 3.508538 43 H 4.675464 6.978534 3.801549 2.605866 2.691622 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206071 6.633501 6.149439 0.000000 10 N 15.709123 14.235900 13.659408 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838407 15.439637 12 C 1.319465 2.198255 1.341084 7.206127 14.606447 13 C 3.609266 2.432316 1.453141 4.883710 12.305940 14 C 4.483622 2.897368 2.443700 3.775357 11.366890 15 C 4.979087 3.820492 3.322886 3.616130 10.990121 16 C 5.603394 4.325768 4.244947 4.047946 11.164800 17 C 6.213382 5.297434 5.185935 4.847221 11.416475 18 C 6.500153 5.970719 5.560318 5.113770 11.274133 19 C 5.738692 5.446289 4.776179 5.062175 11.470765 20 C 4.827296 4.349541 3.566894 4.539904 11.489757 21 C 5.803852 4.365333 3.776258 2.407746 9.942120 22 C 7.095667 5.406095 5.046495 1.298624 8.870133 23 C 9.185052 7.243852 7.167199 2.301982 7.770076 24 C 9.314521 7.569933 7.250279 1.377212 6.861946 25 C 10.647168 8.982330 8.575873 2.457462 5.387563 26 C 11.821605 10.041543 9.746357 3.742174 4.826969 27 C 13.057444 11.341239 10.977095 4.877123 3.506036 28 C 13.241720 11.693389 11.178239 5.071625 2.591407 29 C 12.212086 10.805465 10.180855 4.217513 3.507908 30 C 10.884262 9.434225 8.843475 2.833377 4.829400 31 C 14.601940 13.098172 12.545901 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599358 16.209126 33 H 2.146849 3.227252 2.130206 7.348910 14.522745 34 H 5.891921 4.292567 4.494133 4.143747 11.261358 35 H 7.545133 7.054307 6.641074 5.534017 11.012315 36 H 6.065604 4.910967 4.057117 2.556412 9.688565 37 H 10.036437 8.012956 8.054079 3.344586 7.738188 38 H 11.858619 9.955060 9.802348 4.101969 5.627792 39 H 13.965195 12.178641 11.883595 5.842835 3.485910 40 H 12.534155 11.280838 10.550588 4.846628 3.489211 41 H 10.109400 8.807076 8.109421 2.452046 5.647628 42 H 3.933076 3.308093 2.067045 4.951138 12.111018 43 H 4.152174 2.771948 2.082401 5.052857 12.335091 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075171 3.610772 1.516144 0.000000 15 C 4.745265 4.148146 2.689213 1.559071 0.000000 16 C 5.149726 5.060939 3.900202 2.590421 1.483215 17 C 5.901232 5.761774 4.990847 3.821351 2.454760 18 C 6.482948 5.909511 5.304303 4.364451 2.818432 19 C 5.934529 4.986813 4.492690 3.866264 2.424449 20 C 4.979167 3.930338 3.169306 2.667262 1.473140 21 C 5.513110 4.808525 2.595699 1.470995 1.576549 22 C 6.628350 6.181036 3.869449 2.619281 2.688812 23 C 8.499574 8.397463 6.063953 4.791382 4.901577 24 C 8.811911 8.385908 6.018206 4.834595 4.749599 25 C 10.215438 9.658281 7.290331 6.184935 5.985360 26 C 11.294868 10.883313 8.485638 7.339870 7.199672 27 C 12.588262 12.073461 9.681055 8.584644 8.373828 28 C 12.909645 12.179291 9.843996 8.843322 8.524137 29 C 11.984767 11.104886 8.840747 7.917754 7.532728 30 C 10.620402 9.802195 7.516763 6.550379 6.205296 31 C 14.307134 13.514999 11.199314 10.235783 9.880930 32 H 1.080485 3.134299 4.463472 4.898270 5.531659 33 H 3.148314 1.079842 2.883101 4.049066 4.420981 34 H 5.199400 5.468772 4.173129 2.767749 2.221614 35 H 7.550208 6.961047 6.335666 5.358985 3.802495 36 H 5.990904 4.920180 2.755598 2.180561 2.208128 37 H 9.262751 9.314584 7.004136 5.731684 5.879485 38 H 11.217457 11.002315 8.604412 7.405419 7.370677 39 H 13.435946 13.014331 10.604745 9.483078 9.309720 40 H 12.417721 11.380682 9.210526 8.390051 7.932059 41 H 9.948835 8.986732 6.786690 5.913586 5.501527 42 H 4.146600 2.668466 1.085590 2.172690 2.892511 43 H 3.888878 3.185798 1.093172 2.118526 3.548948 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412704 1.450716 0.000000 19 C 2.755341 2.366037 1.343558 0.000000 20 C 2.439523 2.729367 2.352194 1.328370 0.000000 21 C 2.641399 3.734864 4.061703 3.635582 2.647832 22 C 3.126716 4.172564 4.688129 4.609446 3.885940 23 C 4.788984 5.656715 6.388811 6.668653 6.161771 24 C 4.881479 5.633258 6.062116 6.221284 5.788939 25 C 6.133623 6.713256 6.954197 7.133625 6.847702 26 C 7.192511 7.748827 8.099834 8.398727 8.144030 27 C 8.398764 8.854429 9.072025 9.367116 9.201451 28 C 8.691118 9.058903 9.053535 9.246704 9.154652 29 C 7.844259 8.196921 8.049585 8.119161 8.028260 30 C 6.538585 6.990677 6.940307 6.985944 6.796441 31 C 10.052787 10.349786 10.260889 10.456548 10.431932 32 H 5.707273 6.396403 7.105460 6.703209 5.843637 33 H 5.499251 6.099101 5.993751 4.899125 3.900059 34 H 1.081341 2.107253 3.397014 3.836313 3.427509 35 H 3.303204 2.189370 1.088201 2.158217 3.323865 36 H 3.480508 4.387567 4.376982 3.700237 2.720748 37 H 5.620605 6.437073 7.257047 7.639047 7.172958 38 H 7.232962 7.853180 8.386938 8.761668 8.454693 39 H 9.252332 9.702871 9.991398 10.350684 10.192284 40 H 8.343373 8.615975 8.291071 8.269816 8.245857 41 H 5.998846 6.436871 6.242891 6.143943 5.941622 42 H 4.295640 5.226572 5.241833 4.225635 2.928676 43 H 4.685113 5.877654 6.282937 5.519407 4.196128 21 22 23 24 25 21 C 0.000000 22 C 1.477073 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540080 1.474535 0.000000 26 C 6.101420 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472915 5.509850 4.953686 3.761356 2.419431 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723162 6.625725 5.704825 4.230439 32 H 6.346459 7.349424 9.047313 9.483742 10.918713 33 H 5.014463 6.460421 8.787086 8.611538 9.788024 34 H 2.965856 3.099613 4.347824 4.738482 6.080096 35 H 4.882083 5.318218 6.780152 6.366885 7.077217 36 H 1.084846 2.122315 4.471731 3.899893 4.927745 37 H 4.931526 3.482425 1.079472 2.207471 2.944402 38 H 6.306633 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141512 5.894713 4.628747 3.402129 41 H 4.449035 3.719561 4.034855 2.670156 2.141784 42 H 2.762321 4.151345 6.480840 6.206926 7.346643 43 H 3.051542 4.062911 6.029334 6.066421 7.330814 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781389 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717997 2.453081 1.434282 2.453908 3.719632 32 H 11.931966 13.254921 13.654637 12.787382 11.411854 33 H 11.073937 12.193853 12.177030 11.026343 9.779118 34 H 6.997203 8.275371 8.737781 8.029889 6.705427 35 H 8.162085 9.020656 8.931238 7.955763 6.972156 36 H 6.257563 7.314520 7.289804 6.190099 4.902511 37 H 2.915356 4.251228 5.292357 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865241 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624332 9.729941 9.737931 8.631995 7.368886 43 H 8.451792 9.652918 9.877483 8.943556 7.634862 31 32 33 34 35 31 C 0.000000 32 H 15.066857 0.000000 33 H 13.464041 4.163096 0.000000 34 H 10.130209 5.620916 6.059288 0.000000 35 H 10.053542 8.144728 6.989110 4.186853 0.000000 36 H 8.603528 6.919800 4.897448 3.974540 5.127170 37 H 6.632546 9.730291 9.760058 5.053154 7.592943 38 H 4.580538 11.775565 11.293636 6.877992 8.504208 39 H 2.671744 14.059964 13.175717 9.049474 9.917604 40 H 2.673083 13.269094 11.201517 8.647771 8.139696 41 H 4.596757 10.792074 8.889413 6.311523 6.322111 42 H 11.039124 5.196735 2.577364 4.781786 6.217935 43 H 11.230224 4.791365 3.556569 4.774092 7.295317 36 37 38 39 40 36 H 0.000000 37 H 5.543325 0.000000 38 H 6.621725 2.248049 0.000000 39 H 8.318572 4.700132 2.453234 0.000000 40 H 6.499442 6.335961 4.949131 4.294179 0.000000 41 H 4.083139 4.785245 4.287364 4.948671 2.478735 42 H 2.504246 7.485123 8.874408 10.706420 8.879210 43 H 3.185303 6.905720 8.515519 10.536057 9.359263 41 42 43 41 H 0.000000 42 H 6.531320 0.000000 43 H 6.982103 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185754 0.0636833 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3581940873 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000069 -0.000040 0.000027 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2014. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1769 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1946. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2515 784. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000774 -0.000000095 -0.000000207 2 9 0.000000444 0.000001456 -0.000000224 3 9 0.000000844 -0.000000402 0.000000319 4 8 -0.000000449 -0.000000269 -0.000000447 5 1 -0.000000547 -0.000000030 0.000000174 6 7 0.000000554 -0.000000387 0.000000376 7 7 -0.000000223 -0.000000386 -0.000000166 8 7 0.000000395 -0.000000329 0.000000394 9 7 -0.000000177 -0.000000052 0.000000122 10 7 -0.000000077 -0.000000008 0.000000106 11 6 -0.000000169 -0.000000681 0.000000134 12 6 0.000000337 -0.000000531 0.000000182 13 6 0.000000063 -0.000000612 0.000000024 14 6 -0.000000264 -0.000000006 0.000000218 15 6 0.000000590 0.000000210 -0.000000345 16 6 0.000000181 0.000000697 -0.000000060 17 6 0.000000068 0.000000506 -0.000000150 18 6 0.000001190 0.000001171 0.000000038 19 6 0.000001615 0.000000342 0.000000220 20 6 0.000000515 0.000000187 0.000000298 21 6 0.000000300 -0.000000259 0.000000320 22 6 -0.000000441 -0.000000001 -0.000000102 23 6 -0.000000944 0.000000350 -0.000000493 24 6 -0.000000392 -0.000000022 -0.000000070 25 6 -0.000000428 0.000000024 -0.000000189 26 6 -0.000000674 0.000000161 -0.000000404 27 6 -0.000000718 0.000000118 -0.000000150 28 6 -0.000000265 -0.000000086 -0.000000025 29 6 0.000000152 0.000000068 -0.000000014 30 6 -0.000000039 -0.000000165 -0.000000040 31 6 -0.000000215 0.000000156 -0.000000097 32 1 -0.000000171 -0.000000200 -0.000000057 33 1 0.000000793 -0.000000858 0.000000503 34 1 -0.000000176 0.000000552 -0.000000278 35 1 0.000000962 0.000001187 0.000000130 36 1 0.000000300 -0.000000459 0.000000220 37 1 -0.000001128 0.000000343 -0.000000394 38 1 -0.000001036 0.000000279 -0.000000356 39 1 -0.000000904 0.000000263 -0.000000319 40 1 0.000000431 -0.000000209 0.000000193 41 1 0.000000292 -0.000000200 0.000000125 42 1 0.000000410 -0.000000826 0.000000371 43 1 -0.000000221 -0.000000998 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001615 RMS 0.000000477 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 0.000000091 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 82 DE= 4.77D-11 DEPred=-1.80D-11 R=-2.65D+00 Trust test=-2.65D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00082 0.00277 0.00302 0.00738 0.01122 Eigenvalues --- 0.01319 0.01556 0.01601 0.01662 0.01831 Eigenvalues --- 0.01910 0.01971 0.01980 0.02106 0.02113 Eigenvalues --- 0.02134 0.02172 0.02201 0.02215 0.02230 Eigenvalues --- 0.02233 0.02246 0.02300 0.02399 0.02483 Eigenvalues --- 0.02494 0.02543 0.02582 0.02623 0.02800 Eigenvalues --- 0.02904 0.03770 0.04229 0.05137 0.05713 Eigenvalues --- 0.05838 0.05898 0.06589 0.06650 0.07477 Eigenvalues --- 0.08262 0.08607 0.09298 0.10541 0.12274 Eigenvalues --- 0.13092 0.14222 0.15774 0.15904 0.15993 Eigenvalues --- 0.16000 0.16001 0.16010 0.16027 0.16099 Eigenvalues --- 0.16728 0.17897 0.18877 0.19738 0.21008 Eigenvalues --- 0.21992 0.22556 0.22864 0.22917 0.23831 Eigenvalues --- 0.23935 0.24278 0.24336 0.24578 0.24999 Eigenvalues --- 0.25223 0.25853 0.26032 0.26817 0.28226 Eigenvalues --- 0.28979 0.29738 0.30803 0.31815 0.32763 Eigenvalues --- 0.33219 0.34134 0.34386 0.35016 0.35107 Eigenvalues --- 0.35287 0.35354 0.35374 0.35442 0.35471 Eigenvalues --- 0.35502 0.35610 0.35639 0.35750 0.35893 Eigenvalues --- 0.36113 0.36264 0.36715 0.41640 0.42689 Eigenvalues --- 0.42941 0.43224 0.44763 0.46133 0.46821 Eigenvalues --- 0.46923 0.48366 0.48610 0.49164 0.49680 Eigenvalues --- 0.50419 0.51434 0.51766 0.53322 0.53888 Eigenvalues --- 0.54667 0.56402 0.57234 0.59064 0.60633 Eigenvalues --- 0.64940 0.68046 1.32968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-9.57631123D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.23901935D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R20 2.06580 -0.00000 0.00000 -0.00000 -0.00000 2.06580 R21 2.94622 -0.00000 0.00000 -0.00000 -0.00000 2.94621 R22 2.77978 -0.00000 0.00000 0.00000 0.00000 2.77978 R23 2.80287 0.00000 0.00000 0.00000 0.00000 2.80287 R24 2.78383 -0.00000 0.00000 -0.00000 -0.00000 2.78383 R25 2.97924 0.00000 0.00000 0.00000 0.00000 2.97925 R26 2.53897 0.00000 0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74146 0.00000 0.00000 0.00000 0.00000 2.74146 R29 2.53896 0.00000 0.00000 -0.00000 -0.00000 2.53896 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51026 -0.00000 0.00000 -0.00000 -0.00000 2.51025 R32 2.79126 0.00000 0.00000 -0.00000 -0.00000 2.79126 R33 2.05006 0.00000 0.00000 -0.00000 -0.00000 2.05006 R34 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78647 -0.00000 0.00000 -0.00000 -0.00000 2.78647 R37 2.64364 -0.00000 0.00000 -0.00000 -0.00000 2.64364 R38 2.64221 -0.00000 0.00000 -0.00000 -0.00000 2.64221 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R41 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R44 2.71040 0.00000 0.00000 0.00000 0.00000 2.71040 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R47 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A1 1.55224 -0.00000 0.00000 -0.00000 -0.00000 1.55224 A2 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A3 1.79634 0.00000 0.00000 0.00000 0.00000 1.79634 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.90655 -0.00000 0.00000 -0.00000 -0.00000 1.90655 A6 2.09413 -0.00000 0.00000 -0.00000 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D96 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D97 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13839 -0.00000 0.00000 -0.00001 -0.00001 3.13838 D100 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D101 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D103 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D104 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D105 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D106 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.413362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681363 5.296133 7.291137 2 9 0 -1.137524 7.905071 3.756148 3 9 0 3.818392 9.714331 3.895168 4 8 0 3.133379 5.687217 4.876687 5 1 0 3.391126 5.429054 3.965706 6 7 0 5.358892 7.366249 0.981249 7 7 0 4.540786 5.973080 2.545035 8 7 0 5.011679 7.104842 3.122678 9 7 0 2.004548 7.550149 8.468184 10 7 0 -0.402264 9.353918 15.460025 11 6 0 4.769127 6.181533 1.262307 12 6 0 5.489064 7.920776 2.171436 13 6 0 4.924411 7.275511 4.563120 14 6 0 3.515673 7.001717 5.052187 15 6 0 2.372623 8.051839 4.905980 16 6 0 1.032758 7.532462 4.538643 17 6 0 0.076657 8.366395 4.096386 18 6 0 0.271864 9.799030 4.214831 19 6 0 1.548685 10.216429 4.189307 20 6 0 2.586012 9.405636 4.365761 21 6 0 3.013401 7.630602 6.283468 22 6 0 2.262692 6.939586 7.351493 23 6 0 1.047634 5.496000 8.873042 24 6 0 1.313246 6.747715 9.348475 25 6 0 0.937735 7.291090 10.666802 26 6 0 0.270547 6.511164 11.617407 27 6 0 -0.076319 7.036742 12.849135 28 6 0 0.242474 8.363436 13.153804 29 6 0 0.909657 9.151806 12.212958 30 6 0 1.251752 8.616360 10.983045 31 6 0 -0.114405 8.912074 14.430048 32 1 0 4.500551 5.453287 0.510661 33 1 0 5.907948 8.892217 2.387990 34 1 0 0.829453 6.475504 4.642598 35 1 0 -0.577617 10.416277 4.500433 36 1 0 3.614126 8.436785 6.691008 37 1 0 0.524760 4.685891 9.358413 38 1 0 0.018048 5.479793 11.399664 39 1 0 -0.592940 6.424945 13.579512 40 1 0 1.156482 10.180351 12.449722 41 1 0 1.768431 9.220268 10.247929 42 1 0 5.254264 8.281089 4.805019 43 1 0 5.585831 6.551640 5.046400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220041 0.000000 3 F 5.968247 5.277674 0.000000 4 O 2.844444 4.941163 4.201223 0.000000 5 H 3.741584 5.165582 4.307102 0.981309 0.000000 6 N 7.591066 7.084759 4.046919 4.790250 4.065933 7 N 5.582118 6.119035 4.042484 2.738451 1.906827 8 N 5.633692 6.233325 2.971551 2.934999 2.478942 9 N 2.563294 5.674669 5.374587 4.200431 5.166619 10 N 9.356166 11.816111 12.316239 11.745318 12.724532 11 C 6.831179 6.639152 4.507385 3.997970 3.126256 12 C 6.899180 6.813459 2.996539 4.225686 3.718794 13 C 4.677326 6.147732 2.759942 2.414291 2.473312 14 C 3.359555 4.914062 2.964558 1.380167 1.915521 15 C 3.709546 3.696591 2.424019 2.484158 2.966557 16 C 3.605285 2.336933 3.596438 2.816347 3.211616 17 C 4.712539 1.342690 3.982210 4.138890 4.430660 18 C 5.632622 2.404963 3.561912 5.053052 5.374807 19 C 5.817926 3.570115 2.343115 4.847423 5.134544 20 C 5.124864 4.060547 1.354810 3.793059 4.076942 21 C 2.870447 4.867531 3.270155 2.402118 3.218929 22 C 1.744284 5.041839 4.697402 2.907093 3.875387 23 C 1.715803 6.063096 7.088768 4.511955 5.438600 24 C 2.544649 6.214488 6.694410 4.943119 5.918669 25 C 3.990984 7.241602 7.747599 6.396772 7.375025 26 C 4.709917 8.107098 9.081875 7.369668 8.334117 27 C 6.083626 9.195790 10.124810 8.699615 9.670736 28 C 6.771235 9.509492 10.016708 9.166796 10.146219 29 C 6.299688 8.789934 8.829654 8.412442 9.382629 30 C 4.983840 7.644776 7.617819 7.029083 7.998680 31 C 8.201455 10.770004 11.273606 10.593135 11.572495 32 H 7.344888 6.952145 5.484226 4.581056 3.628877 33 H 7.405180 7.244653 2.704386 4.915677 4.562574 34 H 3.021825 2.588137 4.470168 2.446276 2.848755 35 H 6.253551 2.678360 4.492657 6.023045 6.396034 36 H 3.736231 5.610196 3.080677 3.329115 4.064904 37 H 2.446172 6.671707 8.122824 5.281422 6.152206 38 H 4.436253 8.101892 9.417610 7.231703 8.163575 39 H 6.781617 9.949162 11.138511 9.495728 10.454178 40 H 7.123348 9.274567 8.971250 9.024812 9.977323 41 H 4.914168 7.233087 6.693580 6.572349 7.514837 42 H 5.277913 6.488179 2.223453 3.351338 3.508537 43 H 4.675469 6.978540 3.801551 2.605868 2.691622 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633501 6.149437 0.000000 10 N 15.709127 14.235897 13.659402 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206126 14.606445 13 C 3.609266 2.432316 1.453140 4.883703 12.305925 14 C 4.483623 2.897371 2.443701 3.775356 11.366889 15 C 4.979091 3.820501 3.322888 3.616140 10.990144 16 C 5.603402 4.325784 4.244953 4.047961 11.164836 17 C 6.213402 5.297461 5.185949 4.847230 11.416517 18 C 6.500179 5.970746 5.560332 5.113773 11.274172 19 C 5.738714 5.446311 4.776191 5.062178 11.470798 20 C 4.827306 4.349555 3.566900 4.539913 11.489785 21 C 5.803855 4.365337 3.776259 2.407746 9.942121 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185051 7.243851 7.167197 2.301982 7.770076 24 C 9.314521 7.569931 7.250276 1.377211 6.861947 25 C 10.647169 8.982328 8.575868 2.457462 5.387563 26 C 11.821602 10.041534 9.746344 3.742173 4.826969 27 C 13.057443 11.341230 10.977082 4.877123 3.506036 28 C 13.241723 11.693386 11.178233 5.071625 2.591407 29 C 12.212092 10.805467 10.180857 4.217514 3.507909 30 C 10.884268 9.434229 8.843478 2.833378 4.829400 31 C 14.601944 13.098169 12.545894 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209133 33 H 2.146849 3.227252 2.130206 7.348908 14.522742 34 H 5.891919 4.292574 4.494133 4.143769 11.261399 35 H 7.545162 7.054335 6.641088 5.534014 11.012357 36 H 6.065608 4.910971 4.057119 2.556407 9.688559 37 H 10.036435 8.012954 8.054077 3.344586 7.738185 38 H 11.858613 9.955046 9.802328 4.101967 5.627791 39 H 13.965192 12.178629 11.883577 5.842833 3.485909 40 H 12.534165 11.280845 10.550595 4.846630 3.489213 41 H 10.109409 8.807086 8.109433 2.452049 5.647629 42 H 3.933077 3.308094 2.067046 4.951132 12.111004 43 H 4.152173 2.771944 2.082400 5.052842 12.335057 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745274 4.148146 2.689212 1.559068 0.000000 16 C 5.149742 5.060941 3.900204 2.590422 1.483216 17 C 5.901262 5.761784 4.990850 3.821352 2.454761 18 C 6.482982 5.909525 5.304305 4.364450 2.818432 19 C 5.934556 4.986824 4.492689 3.866261 2.424447 20 C 4.979183 3.930342 3.169305 2.667261 1.473140 21 C 5.513115 4.808526 2.595698 1.470995 1.576550 22 C 6.628352 6.181036 3.869447 2.619280 2.688814 23 C 8.499573 8.397461 6.063950 4.791381 4.901579 24 C 8.811912 8.385906 6.018198 4.834593 4.749608 25 C 10.215440 9.658279 7.290320 6.184933 5.985374 26 C 11.294865 10.883304 8.485615 7.339864 7.199698 27 C 12.588261 12.073453 9.681031 8.584639 8.373855 28 C 12.909648 12.179289 9.843982 8.843321 8.524156 29 C 11.984773 11.104890 8.840744 7.917755 7.532737 30 C 10.620408 9.802199 7.516764 6.550381 6.205300 31 C 14.307137 13.514996 11.199299 10.235781 9.880951 32 H 1.080485 3.134299 4.463472 4.898273 5.531670 33 H 3.148315 1.079842 2.883101 4.049064 4.420977 34 H 5.199405 5.468768 4.173129 2.767750 2.221615 35 H 7.550244 6.961062 6.335666 5.358981 3.802494 36 H 5.990909 4.920183 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004135 5.731684 5.879486 38 H 11.217450 11.002300 8.604379 7.405410 7.370710 39 H 13.435943 13.014319 10.604714 9.483071 9.309753 40 H 12.417729 11.380691 9.210531 8.390055 7.932062 41 H 9.948844 8.986743 6.786704 5.913591 5.501518 42 H 4.146601 2.668467 1.085590 2.172690 2.892508 43 H 3.888875 3.185799 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755339 2.366036 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635575 2.647831 22 C 3.126719 4.172560 4.688120 4.609438 3.885941 23 C 4.788989 5.656713 6.388804 6.668648 6.161772 24 C 4.881494 5.633269 6.062120 6.221288 5.788948 25 C 6.133647 6.713278 6.954213 7.133639 6.847717 26 C 7.192560 7.748886 8.099889 8.398767 8.144060 27 C 8.398814 8.854490 9.072082 9.367159 9.201483 28 C 8.691149 9.058937 9.053565 9.246728 9.154674 29 C 7.844268 8.196921 8.049579 8.119160 8.028268 30 C 6.538586 6.990666 6.940289 6.985933 6.796444 31 C 10.052821 10.349824 10.260924 10.456576 10.431957 32 H 5.707293 6.396441 7.105501 6.703243 5.843657 33 H 5.499248 6.099103 5.993755 4.899128 3.900057 34 H 1.081341 2.107253 3.397016 3.836311 3.427508 35 H 3.303204 2.189372 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376972 3.700228 2.720747 37 H 5.620606 6.437067 7.257037 7.639040 7.172958 38 H 7.233028 7.853266 8.387018 8.761725 8.454731 39 H 9.252395 9.702952 9.991476 10.350742 10.192324 40 H 8.343369 8.615955 8.291043 8.269799 8.245857 41 H 5.998822 6.436823 6.242833 6.143902 5.941608 42 H 4.295639 5.226572 5.241830 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519404 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101418 4.727601 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214921 4.270555 2.796157 29 C 6.472917 5.509851 4.953685 3.761356 2.419432 30 C 5.114797 4.125741 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625724 5.704825 4.230439 32 H 6.346465 7.349427 9.047313 9.483745 10.918717 33 H 5.014462 6.460420 8.787084 8.611535 9.788021 34 H 2.965861 3.099623 4.347837 4.738505 6.080126 35 H 4.882070 5.318203 6.780138 6.366885 7.077230 36 H 1.084846 2.122314 4.471729 3.899889 4.927740 37 H 4.931525 3.482425 1.079472 2.207470 2.944400 38 H 6.306630 4.853567 2.728393 2.737250 2.159562 39 H 8.227488 6.870787 5.070038 4.651817 3.402507 40 H 6.926186 6.141514 5.894712 4.628747 3.402129 41 H 4.449039 3.719563 4.034853 2.670157 2.141784 42 H 2.762320 4.151344 6.480838 6.206920 7.346633 43 H 3.051539 4.062906 6.029327 6.066405 7.330791 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931968 13.254924 13.654643 12.787389 11.411860 33 H 11.073927 12.193843 12.177027 11.026346 9.779122 34 H 6.997258 8.275425 8.737818 8.029905 6.705436 35 H 8.162145 9.020719 8.931267 7.955747 6.972126 36 H 6.257551 7.314508 7.289798 6.190100 4.902513 37 H 2.915356 4.251228 5.292355 5.314223 4.314688 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624309 9.729919 9.737918 8.631994 7.368888 43 H 8.451747 9.652872 9.877453 8.943546 7.634858 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464038 4.163096 0.000000 34 H 10.130248 5.620924 6.059279 0.000000 35 H 10.053579 8.144774 6.989116 4.186854 0.000000 36 H 8.603522 6.919805 4.897449 3.974545 5.127155 37 H 6.632544 9.730290 9.760056 5.053164 7.592926 38 H 4.580539 11.775565 11.293619 6.878064 8.504298 39 H 2.671745 14.059966 13.175703 9.049542 9.917694 40 H 2.673083 13.269104 11.201525 8.647776 8.139653 41 H 4.596757 10.792082 8.889425 6.311510 6.322032 42 H 11.039110 5.196736 2.577365 4.781785 6.217929 43 H 11.230191 4.791361 3.556572 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621708 2.248053 0.000000 39 H 8.318557 4.700132 2.453234 0.000000 40 H 6.499447 6.335957 4.949131 4.294179 0.000000 41 H 4.083151 4.785242 4.287364 4.948672 2.478736 42 H 2.504246 7.485123 8.874377 10.706390 8.879217 43 H 3.185299 6.905716 8.515458 10.535998 9.359265 41 42 43 41 H 0.000000 42 H 6.531337 0.000000 43 H 6.982122 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185740 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3573510102 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000081 0.000052 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2244 190. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2865 1862. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 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 -0.000000810 0.000000135 -0.000000190 2 9 0.000000435 0.000001434 -0.000000227 3 9 0.000001128 -0.000000204 0.000000311 4 8 -0.000000455 -0.000000177 -0.000000175 5 1 -0.000000473 -0.000000113 -0.000000077 6 7 0.000000433 -0.000000448 0.000000237 7 7 -0.000000167 -0.000000350 0.000000035 8 7 0.000000106 -0.000000506 0.000000221 9 7 -0.000000116 -0.000000140 -0.000000116 10 7 -0.000000121 0.000000056 0.000000029 11 6 -0.000000006 -0.000000356 0.000000131 12 6 0.000000460 -0.000000741 0.000000255 13 6 0.000000136 -0.000000763 0.000000117 14 6 -0.000000084 -0.000000189 0.000000112 15 6 0.000000302 0.000000103 -0.000000065 16 6 0.000000184 0.000000647 -0.000000071 17 6 0.000000430 0.000001035 -0.000000107 18 6 0.000000956 0.000000759 0.000000157 19 6 0.000001010 0.000000690 0.000000133 20 6 0.000000658 -0.000000084 0.000000274 21 6 0.000000057 -0.000000254 0.000000123 22 6 -0.000000146 0.000000002 -0.000000053 23 6 -0.000000820 0.000000129 -0.000000295 24 6 -0.000000531 0.000000034 -0.000000140 25 6 -0.000000394 0.000000042 -0.000000112 26 6 -0.000000756 0.000000181 -0.000000262 27 6 -0.000000663 0.000000205 -0.000000201 28 6 -0.000000245 0.000000019 -0.000000072 29 6 0.000000099 -0.000000104 0.000000085 30 6 0.000000020 -0.000000105 0.000000039 31 6 -0.000000137 -0.000000021 -0.000000170 32 1 -0.000000210 -0.000000150 -0.000000027 33 1 0.000000802 -0.000000787 0.000000446 34 1 -0.000000187 0.000000663 -0.000000201 35 1 0.000001175 0.000001123 0.000000014 36 1 0.000000279 -0.000000464 0.000000178 37 1 -0.000001191 0.000000310 -0.000000405 38 1 -0.000001104 0.000000292 -0.000000391 39 1 -0.000000950 0.000000285 -0.000000357 40 1 0.000000426 -0.000000214 0.000000173 41 1 0.000000284 -0.000000194 0.000000125 42 1 0.000000402 -0.000000819 0.000000324 43 1 -0.000000216 -0.000000962 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001434 RMS 0.000000459 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 0.000000034 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 83 DE= -2.09D-11 DEPred=-2.41D-11 R= 8.67D-01 Trust test= 8.67D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00079 0.00274 0.00319 0.00735 0.01113 Eigenvalues --- 0.01359 0.01560 0.01609 0.01660 0.01828 Eigenvalues --- 0.01908 0.01972 0.01986 0.02110 0.02114 Eigenvalues --- 0.02135 0.02172 0.02201 0.02212 0.02229 Eigenvalues --- 0.02233 0.02245 0.02294 0.02404 0.02492 Eigenvalues --- 0.02495 0.02545 0.02577 0.02622 0.02801 Eigenvalues --- 0.02885 0.03768 0.04264 0.05244 0.05712 Eigenvalues --- 0.05842 0.05889 0.06597 0.06644 0.07484 Eigenvalues --- 0.08243 0.08546 0.09296 0.10441 0.12273 Eigenvalues --- 0.13100 0.14329 0.15767 0.15899 0.15993 Eigenvalues --- 0.16000 0.16001 0.16011 0.16029 0.16100 Eigenvalues --- 0.16738 0.17877 0.18909 0.19781 0.21006 Eigenvalues --- 0.21981 0.22533 0.22818 0.22917 0.23856 Eigenvalues --- 0.23940 0.24287 0.24339 0.24562 0.24999 Eigenvalues --- 0.25209 0.25806 0.25998 0.26992 0.28206 Eigenvalues --- 0.29116 0.29712 0.30756 0.31815 0.32744 Eigenvalues --- 0.33214 0.34232 0.34377 0.35010 0.35114 Eigenvalues --- 0.35268 0.35346 0.35375 0.35442 0.35469 Eigenvalues --- 0.35502 0.35610 0.35640 0.35754 0.35893 Eigenvalues --- 0.36113 0.36263 0.36772 0.41611 0.42713 Eigenvalues --- 0.43182 0.43273 0.44720 0.46132 0.46765 Eigenvalues --- 0.46944 0.48408 0.48602 0.49129 0.49705 Eigenvalues --- 0.50435 0.51450 0.51789 0.53322 0.54106 Eigenvalues --- 0.54635 0.56392 0.57337 0.59070 0.60587 Eigenvalues --- 0.64925 0.67993 1.32875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.30266088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44015 0.55985 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 -0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 -0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 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0.00000 -0.00087 D109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.690328D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681372 5.296132 7.291141 2 9 0 -1.137527 7.905046 3.756146 3 9 0 3.818378 9.714335 3.895165 4 8 0 3.133388 5.687218 4.876691 5 1 0 3.391138 5.429055 3.965711 6 7 0 5.358889 7.366254 0.981249 7 7 0 4.540796 5.973083 2.545039 8 7 0 5.011680 7.104850 3.122678 9 7 0 2.004547 7.550151 8.468184 10 7 0 -0.402255 9.353917 15.460028 11 6 0 4.769134 6.181534 1.262310 12 6 0 5.489058 7.920785 2.171433 13 6 0 4.924411 7.275522 4.563120 14 6 0 3.515675 7.001721 5.052188 15 6 0 2.372619 8.051836 4.905978 16 6 0 1.032757 7.532451 4.538642 17 6 0 0.076651 8.366377 4.096383 18 6 0 0.271850 9.799014 4.214825 19 6 0 1.548669 10.216420 4.189301 20 6 0 2.585999 9.405634 4.365757 21 6 0 3.013399 7.630605 6.283467 22 6 0 2.262694 6.939588 7.351494 23 6 0 1.047642 5.495999 8.873044 24 6 0 1.313247 6.747716 9.348475 25 6 0 0.937735 7.291092 10.666802 26 6 0 0.270505 6.511181 11.617389 27 6 0 -0.076359 7.036758 12.849118 28 6 0 0.242478 8.363437 13.153806 29 6 0 0.909702 9.151792 12.212977 30 6 0 1.251795 8.616348 10.983063 31 6 0 -0.114398 8.912074 14.430051 32 1 0 4.500564 5.453284 0.510666 33 1 0 5.907934 8.892231 2.387985 34 1 0 0.829458 6.475492 4.642599 35 1 0 -0.577635 10.416256 4.500426 36 1 0 3.614119 8.436793 6.691006 37 1 0 0.524774 4.685888 9.358418 38 1 0 0.017968 5.479821 11.399630 39 1 0 -0.593013 6.424972 13.579481 40 1 0 1.156561 10.180326 12.449755 41 1 0 1.768505 9.220245 10.247961 42 1 0 5.254259 8.281103 4.805017 43 1 0 5.585835 6.551656 5.046401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220039 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844445 4.941163 4.201223 0.000000 5 H 3.741584 5.165584 4.307103 0.981309 0.000000 6 N 7.591065 7.084757 4.046921 4.790249 4.065932 7 N 5.582119 6.119037 4.042487 2.738451 1.906827 8 N 5.633692 6.233325 2.971551 2.934999 2.478941 9 N 2.563294 5.674670 5.374586 4.200431 5.166619 10 N 9.356166 11.816120 12.316238 11.745318 12.724532 11 C 6.831179 6.639154 4.507388 3.997970 3.126256 12 C 6.899179 6.813457 2.996538 4.225685 3.718793 13 C 4.677327 6.147732 2.759942 2.414291 2.473311 14 C 3.359555 4.914062 2.964558 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484158 2.966557 16 C 3.605284 2.336933 3.596439 2.816347 3.211618 17 C 4.712537 1.342690 3.982211 4.138890 4.430661 18 C 5.632620 2.404963 3.561912 5.053051 5.374808 19 C 5.817925 3.570116 2.343115 4.847423 5.134545 20 C 5.124863 4.060547 1.354810 3.793060 4.076943 21 C 2.870447 4.867531 3.270154 2.402118 3.218930 22 C 1.744284 5.041839 4.697402 2.907093 3.875387 23 C 1.715803 6.063094 7.088767 4.511956 5.438601 24 C 2.544649 6.214487 6.694408 4.943119 5.918670 25 C 3.990984 7.241603 7.747598 6.396772 7.375025 26 C 4.709917 8.107068 9.081870 7.369670 8.334119 27 C 6.083626 9.195767 10.124805 8.699617 9.670738 28 C 6.771235 9.509498 10.016707 9.166796 10.146219 29 C 6.299688 8.789966 8.829657 8.412440 9.382628 30 C 4.983840 7.644811 7.617823 7.029081 7.998679 31 C 8.201456 10.770011 11.273605 10.593135 11.572495 32 H 7.344888 6.952147 5.484229 4.581055 3.628877 33 H 7.405180 7.244648 2.704383 4.915676 4.562573 34 H 3.021824 2.588137 4.470168 2.446276 2.848756 35 H 6.253549 2.678360 4.492657 6.023045 6.396035 36 H 3.736232 5.610196 3.080675 3.329115 4.064904 37 H 2.446172 6.671707 8.122823 5.281422 6.152206 38 H 4.436253 8.101835 9.417602 7.231708 8.163578 39 H 6.781618 9.949122 11.138504 9.495731 10.454181 40 H 7.123348 9.274620 8.971256 9.024809 9.977321 41 H 4.914167 7.233148 6.693588 6.572345 7.514834 42 H 5.277914 6.488180 2.223452 3.351338 3.508537 43 H 4.675470 6.978540 3.801551 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633502 6.149437 0.000000 10 N 15.709126 14.235896 13.659400 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206126 14.606443 13 C 3.609266 2.432315 1.453140 4.883703 12.305922 14 C 4.483622 2.897372 2.443701 3.775356 11.366888 15 C 4.979090 3.820502 3.322888 3.616141 10.990146 16 C 5.603400 4.325786 4.244953 4.047961 11.164841 17 C 6.213401 5.297463 5.185948 4.847231 11.416524 18 C 6.500178 5.970749 5.560332 5.113773 11.274179 19 C 5.738713 5.446314 4.776191 5.062179 11.470802 20 C 4.827306 4.349558 3.566900 4.539913 11.489787 21 C 5.803855 4.365337 3.776259 2.407746 9.942121 22 C 7.095667 5.406097 5.046495 1.298624 8.870134 23 C 9.185050 7.243852 7.167197 2.301982 7.770076 24 C 9.314520 7.569932 7.250276 1.377211 6.861947 25 C 10.647168 8.982329 8.575868 2.457462 5.387564 26 C 11.821603 10.041538 9.746348 3.742173 4.826969 27 C 13.057443 11.341233 10.977086 4.877123 3.506036 28 C 13.241722 11.693386 11.178232 5.071625 2.591407 29 C 12.212090 10.805465 10.180851 4.217513 3.507909 30 C 10.884266 9.434226 8.843473 2.833378 4.829400 31 C 14.601943 13.098169 12.545893 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348906 14.522739 34 H 5.891917 4.292575 4.494133 4.143769 11.261404 35 H 7.545160 7.054337 6.641087 5.534015 11.012366 36 H 6.065608 4.910971 4.057119 2.556407 9.688557 37 H 10.036434 8.012955 8.054077 3.344586 7.738186 38 H 11.858615 9.955052 9.802337 4.101968 5.627791 39 H 13.965193 12.178634 11.883583 5.842834 3.485909 40 H 12.534162 11.280840 10.550586 4.846629 3.489213 41 H 10.109406 8.807080 8.109422 2.452047 5.647629 42 H 3.933077 3.308094 2.067046 4.951132 12.111001 43 H 4.152173 2.771943 2.082400 5.052842 12.335052 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540739 0.000000 14 C 4.075174 3.610770 1.516144 0.000000 15 C 4.745274 4.148144 2.689211 1.559068 0.000000 16 C 5.149742 5.060939 3.900204 2.590422 1.483216 17 C 5.901263 5.761782 4.990850 3.821352 2.454761 18 C 6.482983 5.909522 5.304305 4.364450 2.818431 19 C 5.934558 4.986822 4.492690 3.866261 2.424448 20 C 4.979185 3.930341 3.169306 2.667261 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576550 22 C 6.628352 6.181035 3.869447 2.619280 2.688815 23 C 8.499573 8.397461 6.063951 4.791381 4.901579 24 C 8.811912 8.385906 6.018199 4.834593 4.749608 25 C 10.215440 9.658278 7.290320 6.184933 5.985375 26 C 11.294866 10.883307 8.485623 7.339866 7.199691 27 C 12.588262 12.073455 9.681037 8.584641 8.373849 28 C 12.909648 12.179288 9.843981 8.843320 8.524158 29 C 11.984772 11.104885 8.840735 7.917752 7.532746 30 C 10.620406 9.802195 7.516755 6.550378 6.205311 31 C 14.307136 13.514995 11.199297 10.235781 9.880953 32 H 1.080485 3.134299 4.463472 4.898274 5.531671 33 H 3.148315 1.079842 2.883101 4.049062 4.420973 34 H 5.199405 5.468766 4.173129 2.767750 2.221615 35 H 7.550246 6.961059 6.335666 5.358981 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262749 9.314582 7.004135 5.731684 5.879487 38 H 11.217453 11.002306 8.604395 7.405414 7.370696 39 H 13.435944 13.014323 10.604725 9.483074 9.309743 40 H 12.417727 11.380683 9.210516 8.390051 7.932077 41 H 9.948842 8.986735 6.786686 5.913587 5.501537 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888874 3.185800 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635575 2.647831 22 C 3.126719 4.172560 4.688120 4.609439 3.885940 23 C 4.788987 5.656711 6.388802 6.668647 6.161771 24 C 4.881494 5.633268 6.062119 6.221287 5.788947 25 C 6.133647 6.713278 6.954213 7.133639 6.847717 26 C 7.192544 7.748863 8.099864 8.398750 8.144050 27 C 8.398801 8.854472 9.072062 9.367145 9.201475 28 C 8.691153 9.058942 9.053570 9.246731 9.154675 29 C 7.844287 8.196948 8.049608 8.119180 8.028280 30 C 6.538606 6.990694 6.940319 6.985955 6.796456 31 C 10.052826 10.349830 10.260930 10.456580 10.431959 32 H 5.707295 6.396443 7.105504 6.703246 5.843659 33 H 5.499244 6.099099 5.993750 4.899123 3.900053 34 H 1.081341 2.107253 3.397016 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376971 3.700228 2.720747 37 H 5.620606 6.437067 7.257036 7.639040 7.172958 38 H 7.232997 7.853220 8.386972 8.761693 8.454712 39 H 9.252373 9.702920 9.991443 10.350718 10.192310 40 H 8.343398 8.615999 8.291091 8.269834 8.245876 41 H 5.998858 6.436876 6.242890 6.143944 5.941632 42 H 4.295639 5.226572 5.241830 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472916 5.509851 4.953686 3.761356 2.419432 30 C 5.114796 4.125741 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346465 7.349428 9.047313 9.483745 10.918717 33 H 5.014460 6.460418 8.787083 8.611534 9.788020 34 H 2.965861 3.099623 4.347836 4.738505 6.080127 35 H 4.882070 5.318203 6.780136 6.366884 7.077230 36 H 1.084846 2.122314 4.471730 3.899889 4.927740 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853568 2.728393 2.737251 2.159563 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719562 4.034854 2.670156 2.141784 42 H 2.762321 4.151345 6.480839 6.206920 7.346633 43 H 3.051539 4.062906 6.029329 6.066406 7.330791 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931968 13.254924 13.654643 12.787390 11.411861 33 H 11.073930 12.193845 12.177024 11.026339 9.779116 34 H 6.997242 8.275414 8.737822 8.029922 6.705454 35 H 8.162115 9.020695 8.931273 7.955783 6.972164 36 H 6.257555 7.314511 7.289797 6.190094 4.902507 37 H 2.915356 4.251228 5.292356 5.314224 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624317 9.729925 9.737916 8.631984 7.368878 43 H 8.451761 9.652883 9.877450 8.943530 7.634842 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464035 4.163096 0.000000 34 H 10.130252 5.620925 6.059276 0.000000 35 H 10.053587 8.144777 6.989110 4.186854 0.000000 36 H 8.603520 6.919806 4.897448 3.974545 5.127155 37 H 6.632545 9.730289 9.760055 5.053164 7.592926 38 H 4.580538 11.775564 11.293626 6.878034 8.504243 39 H 2.671744 14.059966 13.175707 9.049522 9.917653 40 H 2.673083 13.269105 11.201516 8.647802 8.139714 41 H 4.596757 10.792083 8.889414 6.311542 6.322102 42 H 11.039107 5.196736 2.577365 4.781785 6.217929 43 H 11.230188 4.791360 3.556574 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621717 2.248050 0.000000 39 H 8.318562 4.700131 2.453234 0.000000 40 H 6.499438 6.335959 4.949131 4.294179 0.000000 41 H 4.083138 4.785243 4.287364 4.948671 2.478736 42 H 2.504247 7.485123 8.874392 10.706401 8.879200 43 H 3.185299 6.905717 8.515485 10.536017 9.359239 41 42 43 41 H 0.000000 42 H 6.531317 0.000000 43 H 6.982091 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185739 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3573029914 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000030 -0.000023 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3190. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1164 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2418 1970. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000807 0.000000145 -0.000000240 2 9 0.000000375 0.000001408 -0.000000237 3 9 0.000000910 -0.000000269 0.000000378 4 8 -0.000000452 -0.000000149 -0.000000147 5 1 -0.000000483 -0.000000110 -0.000000081 6 7 0.000000412 -0.000000485 0.000000194 7 7 -0.000000185 -0.000000351 0.000000037 8 7 0.000000086 -0.000000575 0.000000179 9 7 -0.000000115 -0.000000127 -0.000000030 10 7 -0.000000096 0.000000015 -0.000000066 11 6 0.000000000 -0.000000332 0.000000102 12 6 0.000000507 -0.000000683 0.000000333 13 6 0.000000091 -0.000000720 0.000000202 14 6 -0.000000038 -0.000000287 0.000000000 15 6 0.000000315 0.000000181 0.000000060 16 6 0.000000170 0.000000597 -0.000000073 17 6 0.000000485 0.000000997 -0.000000100 18 6 0.000000972 0.000000883 0.000000078 19 6 0.000001078 0.000000445 0.000000207 20 6 0.000000858 0.000000127 0.000000138 21 6 0.000000032 -0.000000211 0.000000082 22 6 -0.000000184 -0.000000076 -0.000000064 23 6 -0.000000834 0.000000170 -0.000000264 24 6 -0.000000520 0.000000042 -0.000000141 25 6 -0.000000385 0.000000043 -0.000000116 26 6 -0.000000749 0.000000190 -0.000000278 27 6 -0.000000660 0.000000141 -0.000000235 28 6 -0.000000236 0.000000022 -0.000000111 29 6 0.000000112 -0.000000082 0.000000038 30 6 0.000000018 -0.000000126 0.000000030 31 6 -0.000000184 0.000000056 0.000000014 32 1 -0.000000201 -0.000000146 -0.000000019 33 1 0.000000802 -0.000000795 0.000000429 34 1 -0.000000191 0.000000665 -0.000000212 35 1 0.000001143 0.000001152 0.000000049 36 1 0.000000290 -0.000000450 0.000000197 37 1 -0.000001192 0.000000306 -0.000000420 38 1 -0.000001074 0.000000283 -0.000000377 39 1 -0.000000929 0.000000273 -0.000000329 40 1 0.000000401 -0.000000197 0.000000169 41 1 0.000000254 -0.000000181 0.000000119 42 1 0.000000395 -0.000000823 0.000000310 43 1 -0.000000193 -0.000000963 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001408 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000013 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 84 DE= -1.73D-11 DEPred=-1.69D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00083 0.00287 0.00319 0.00727 0.01113 Eigenvalues --- 0.01341 0.01555 0.01600 0.01671 0.01828 Eigenvalues --- 0.01908 0.01970 0.01991 0.02109 0.02114 Eigenvalues --- 0.02133 0.02172 0.02201 0.02215 0.02229 Eigenvalues --- 0.02233 0.02244 0.02305 0.02400 0.02482 Eigenvalues --- 0.02494 0.02544 0.02577 0.02621 0.02796 Eigenvalues --- 0.02863 0.03751 0.04230 0.05162 0.05711 Eigenvalues --- 0.05845 0.05892 0.06594 0.06646 0.07479 Eigenvalues --- 0.08282 0.08552 0.09290 0.10525 0.12301 Eigenvalues --- 0.13087 0.14106 0.15780 0.15905 0.15993 Eigenvalues --- 0.16001 0.16001 0.16011 0.16027 0.16101 Eigenvalues --- 0.16741 0.17874 0.18911 0.19751 0.21009 Eigenvalues --- 0.21992 0.22488 0.22810 0.22925 0.23844 Eigenvalues --- 0.23913 0.24285 0.24341 0.24570 0.24999 Eigenvalues --- 0.25213 0.25819 0.25973 0.26868 0.28218 Eigenvalues --- 0.28990 0.29703 0.30813 0.31813 0.32735 Eigenvalues --- 0.33221 0.34185 0.34377 0.35003 0.35111 Eigenvalues --- 0.35237 0.35346 0.35374 0.35442 0.35470 Eigenvalues --- 0.35505 0.35609 0.35641 0.35762 0.35891 Eigenvalues --- 0.36115 0.36267 0.36738 0.41634 0.42663 Eigenvalues --- 0.42878 0.43236 0.44850 0.46133 0.46757 Eigenvalues --- 0.46930 0.48379 0.48583 0.49192 0.49667 Eigenvalues --- 0.50420 0.51424 0.51740 0.53327 0.54007 Eigenvalues --- 0.54633 0.56364 0.57336 0.59061 0.60653 Eigenvalues --- 0.64922 0.68013 1.32425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.08418303D-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: 0.85930 0.14070 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 -0.00000 0.00000 -0.00000 2.60814 R7 2.55663 0.00000 -0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 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-0.00000 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.433672D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681373 5.296131 7.291141 2 9 0 -1.137527 7.905049 3.756149 3 9 0 3.818380 9.714335 3.895166 4 8 0 3.133387 5.687218 4.876690 5 1 0 3.391136 5.429055 3.965709 6 7 0 5.358889 7.366254 0.981248 7 7 0 4.540793 5.973083 2.545037 8 7 0 5.011679 7.104849 3.122677 9 7 0 2.004549 7.550150 8.468184 10 7 0 -0.402259 9.353918 15.460026 11 6 0 4.769131 6.181535 1.262308 12 6 0 5.489059 7.920784 2.171433 13 6 0 4.924412 7.275520 4.563119 14 6 0 3.515675 7.001721 5.052187 15 6 0 2.372620 8.051836 4.905979 16 6 0 1.032757 7.532452 4.538644 17 6 0 0.076652 8.366380 4.096385 18 6 0 0.271852 9.799016 4.214828 19 6 0 1.548672 10.216422 4.189303 20 6 0 2.586001 9.405634 4.365758 21 6 0 3.013400 7.630604 6.283468 22 6 0 2.262696 6.939587 7.351494 23 6 0 1.047643 5.495999 8.873045 24 6 0 1.313248 6.747715 9.348476 25 6 0 0.937735 7.291092 10.666802 26 6 0 0.270511 6.511178 11.617392 27 6 0 -0.076354 7.036756 12.849120 28 6 0 0.242476 8.363437 13.153805 29 6 0 0.909695 9.151795 12.212974 30 6 0 1.251788 8.616349 10.983060 31 6 0 -0.114401 8.912075 14.430050 32 1 0 4.500559 5.453286 0.510664 33 1 0 5.907937 8.892229 2.387985 34 1 0 0.829457 6.475494 4.642602 35 1 0 -0.577632 10.416260 4.500428 36 1 0 3.614122 8.436792 6.691006 37 1 0 0.524773 4.685887 9.358418 38 1 0 0.017979 5.479817 11.399635 39 1 0 -0.593003 6.424969 13.579485 40 1 0 1.156548 10.180330 12.449749 41 1 0 1.768494 9.220249 10.247956 42 1 0 5.254260 8.281100 4.805016 43 1 0 5.585834 6.551653 5.046400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220040 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844445 4.941163 4.201223 0.000000 5 H 3.741584 5.165583 4.307103 0.981309 0.000000 6 N 7.591066 7.084759 4.046921 4.790250 4.065932 7 N 5.582118 6.119036 4.042486 2.738451 1.906827 8 N 5.633692 6.233325 2.971551 2.934999 2.478941 9 N 2.563294 5.674669 5.374586 4.200431 5.166619 10 N 9.356166 11.816115 12.316237 11.745318 12.724532 11 C 6.831180 6.639153 4.507387 3.997970 3.126256 12 C 6.899180 6.813458 2.996539 4.225686 3.718793 13 C 4.677327 6.147732 2.759942 2.414291 2.473311 14 C 3.359555 4.914062 2.964558 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484158 2.966557 16 C 3.605285 2.336933 3.596439 2.816347 3.211617 17 C 4.712539 1.342690 3.982211 4.138890 4.430661 18 C 5.632622 2.404963 3.561912 5.053051 5.374807 19 C 5.817927 3.570116 2.343115 4.847423 5.134545 20 C 5.124864 4.060547 1.354810 3.793060 4.076943 21 C 2.870447 4.867531 3.270154 2.402118 3.218929 22 C 1.744284 5.041839 4.697401 2.907093 3.875387 23 C 1.715803 6.063094 7.088767 4.511956 5.438601 24 C 2.544649 6.214486 6.694408 4.943119 5.918670 25 C 3.990984 7.241600 7.747598 6.396772 7.375025 26 C 4.709917 8.107070 9.081870 7.369670 8.334119 27 C 6.083626 9.195767 10.124805 8.699617 9.670738 28 C 6.771235 9.509493 10.016707 9.166796 10.146219 29 C 6.299688 8.789958 8.829656 8.412441 9.382628 30 C 4.983840 7.644803 7.617821 7.029081 7.998679 31 C 8.201456 10.770006 11.273605 10.593135 11.572495 32 H 7.344888 6.952146 5.484228 4.581055 3.628877 33 H 7.405180 7.244650 2.704385 4.915676 4.562573 34 H 3.021824 2.588137 4.470169 2.446276 2.848757 35 H 6.253551 2.678360 4.492657 6.023045 6.396034 36 H 3.736232 5.610196 3.080675 3.329115 4.064904 37 H 2.446172 6.671706 8.122823 5.281422 6.152206 38 H 4.436253 8.101841 9.417602 7.231708 8.163578 39 H 6.781618 9.949124 11.138504 9.495731 10.454181 40 H 7.123348 9.274609 8.971254 9.024809 9.977321 41 H 4.914167 7.233136 6.693586 6.572346 7.514834 42 H 5.277914 6.488180 2.223452 3.351338 3.508537 43 H 4.675470 6.978540 3.801551 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633502 6.149437 0.000000 10 N 15.709127 14.235897 13.659401 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206126 14.606444 13 C 3.609266 2.432315 1.453140 4.883703 12.305924 14 C 4.483623 2.897372 2.443701 3.775356 11.366889 15 C 4.979091 3.820502 3.322888 3.616140 10.990145 16 C 5.603402 4.325785 4.244953 4.047960 11.164838 17 C 6.213402 5.297462 5.185948 4.847230 11.416520 18 C 6.500178 5.970747 5.560331 5.113773 11.274175 19 C 5.738713 5.446312 4.776190 5.062179 11.470800 20 C 4.827306 4.349556 3.566900 4.539913 11.489785 21 C 5.803855 4.365337 3.776259 2.407746 9.942121 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185051 7.243852 7.167197 2.301982 7.770076 24 C 9.314521 7.569932 7.250276 1.377212 6.861947 25 C 10.647169 8.982329 8.575869 2.457462 5.387564 26 C 11.821604 10.041537 9.746348 3.742173 4.826969 27 C 13.057443 11.341233 10.977086 4.877123 3.506036 28 C 13.241722 11.693386 11.178232 5.071625 2.591407 29 C 12.212090 10.805465 10.180852 4.217513 3.507909 30 C 10.884267 9.434227 8.843474 2.833378 4.829400 31 C 14.601943 13.098169 12.545893 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209133 33 H 2.146849 3.227252 2.130206 7.348907 14.522741 34 H 5.891920 4.292575 4.494133 4.143768 11.261400 35 H 7.545161 7.054335 6.641087 5.534016 11.012362 36 H 6.065608 4.910971 4.057119 2.556407 9.688558 37 H 10.036435 8.012955 8.054078 3.344586 7.738186 38 H 11.858615 9.955052 9.802336 4.101968 5.627791 39 H 13.965194 12.178633 11.883583 5.842834 3.485909 40 H 12.534162 11.280841 10.550588 4.846629 3.489213 41 H 10.109407 8.807081 8.109424 2.452047 5.647629 42 H 3.933077 3.308094 2.067046 4.951132 12.111003 43 H 4.152173 2.771943 2.082400 5.052842 12.335055 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540739 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745274 4.148145 2.689212 1.559068 0.000000 16 C 5.149742 5.060940 3.900204 2.590422 1.483216 17 C 5.901263 5.761783 4.990850 3.821352 2.454761 18 C 6.482982 5.909523 5.304305 4.364450 2.818431 19 C 5.934557 4.986823 4.492690 3.866261 2.424448 20 C 4.979184 3.930342 3.169306 2.667261 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576550 22 C 6.628352 6.181035 3.869447 2.619280 2.688815 23 C 8.499573 8.397462 6.063951 4.791381 4.901579 24 C 8.811912 8.385906 6.018199 4.834594 4.749608 25 C 10.215440 9.658279 7.290321 6.184934 5.985374 26 C 11.294867 10.883307 8.485622 7.339866 7.199691 27 C 12.588262 12.073455 9.681037 8.584641 8.373849 28 C 12.909648 12.179289 9.843982 8.843320 8.524156 29 C 11.984772 11.104886 8.840737 7.917753 7.532744 30 C 10.620407 9.802196 7.516757 6.550379 6.205308 31 C 14.307137 13.514996 11.199298 10.235781 9.880952 32 H 1.080485 3.134299 4.463472 4.898274 5.531671 33 H 3.148315 1.079842 2.883101 4.049063 4.420975 34 H 5.199406 5.468768 4.173129 2.767750 2.221615 35 H 7.550245 6.961060 6.335666 5.358981 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004135 5.731684 5.879486 38 H 11.217453 11.002306 8.604393 7.405414 7.370697 39 H 13.435944 13.014323 10.604724 9.483074 9.309744 40 H 12.417728 11.380685 9.210519 8.390051 7.932073 41 H 9.948842 8.986736 6.786689 5.913587 5.501533 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888874 3.185799 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635575 2.647831 22 C 3.126718 4.172561 4.688120 4.609440 3.885941 23 C 4.788987 5.656711 6.388802 6.668648 6.161772 24 C 4.881493 5.633267 6.062119 6.221287 5.788947 25 C 6.133645 6.713277 6.954211 7.133638 6.847717 26 C 7.192544 7.748864 8.099866 8.398752 8.144051 27 C 8.398801 8.854472 9.072063 9.367146 9.201475 28 C 8.691150 9.058938 9.053567 9.246729 9.154674 29 C 7.844281 8.196941 8.049601 8.119176 8.028277 30 C 6.538601 6.990688 6.940313 6.985951 6.796454 31 C 10.052822 10.349826 10.260927 10.456578 10.431958 32 H 5.707294 6.396442 7.105502 6.703244 5.843658 33 H 5.499246 6.099101 5.993753 4.899125 3.900055 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376971 3.700228 2.720747 37 H 5.620605 6.437067 7.257037 7.639040 7.172958 38 H 7.233000 7.853225 8.386977 8.761697 8.454715 39 H 9.252374 9.702922 9.991446 10.350721 10.192311 40 H 8.343391 8.615990 8.291081 8.269827 8.245872 41 H 5.998851 6.436866 6.242880 6.143937 5.941627 42 H 4.295639 5.226572 5.241830 4.225631 2.928674 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472916 5.509851 4.953685 3.761356 2.419432 30 C 5.114796 4.125741 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704825 4.230439 32 H 6.346465 7.349428 9.047313 9.483745 10.918717 33 H 5.014461 6.460419 8.787083 8.611535 9.788021 34 H 2.965860 3.099622 4.347835 4.738503 6.080124 35 H 4.882071 5.318204 6.780137 6.366884 7.077229 36 H 1.084846 2.122314 4.471730 3.899890 4.927740 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853568 2.728393 2.737251 2.159563 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926185 6.141513 5.894713 4.628747 3.402129 41 H 4.449037 3.719562 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206921 7.346634 43 H 3.051539 4.062906 6.029329 6.066407 7.330792 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931968 13.254924 13.654643 12.787390 11.411861 33 H 11.073930 12.193845 12.177025 11.026341 9.779118 34 H 6.997242 8.275413 8.737818 8.029916 6.705448 35 H 8.162118 9.020697 8.931270 7.955776 6.972157 36 H 6.257555 7.314511 7.289797 6.190095 4.902508 37 H 2.915356 4.251228 5.292356 5.314224 4.314689 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624317 9.729925 9.737917 8.631986 7.368880 43 H 8.451760 9.652883 9.877452 8.943534 7.634845 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464036 4.163096 0.000000 34 H 10.130249 5.620926 6.059279 0.000000 35 H 10.053583 8.144775 6.989113 4.186854 0.000000 36 H 8.603521 6.919806 4.897448 3.974545 5.127155 37 H 6.632545 9.730290 9.760056 5.053163 7.592926 38 H 4.580538 11.775565 11.293626 6.878035 8.504250 39 H 2.671745 14.059966 13.175708 9.049521 9.917657 40 H 2.673083 13.269104 11.201518 8.647795 8.139702 41 H 4.596757 10.792082 8.889416 6.311534 6.322090 42 H 11.039108 5.196736 2.577365 4.781785 6.217929 43 H 11.230190 4.791360 3.556573 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621716 2.248051 0.000000 39 H 8.318562 4.700132 2.453234 0.000000 40 H 6.499440 6.335959 4.949131 4.294179 0.000000 41 H 4.083140 4.785243 4.287364 4.948672 2.478736 42 H 2.504247 7.485123 8.874391 10.706401 8.879204 43 H 3.185299 6.905717 8.515482 10.536016 9.359245 41 42 43 41 H 0.000000 42 H 6.531321 0.000000 43 H 6.982097 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185740 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3573258481 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2561 828. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1772 1239. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000798 0.000000107 -0.000000262 2 9 0.000000357 0.000001409 -0.000000239 3 9 0.000000833 -0.000000308 0.000000377 4 8 -0.000000476 -0.000000132 -0.000000118 5 1 -0.000000482 -0.000000128 -0.000000096 6 7 0.000000394 -0.000000478 0.000000265 7 7 -0.000000157 -0.000000390 0.000000008 8 7 0.000000136 -0.000000558 0.000000175 9 7 -0.000000155 -0.000000061 0.000000019 10 7 -0.000000101 0.000000034 0.000000008 11 6 -0.000000024 -0.000000357 0.000000083 12 6 0.000000501 -0.000000618 0.000000307 13 6 0.000000095 -0.000000677 0.000000195 14 6 -0.000000053 -0.000000289 0.000000022 15 6 0.000000327 0.000000220 0.000000055 16 6 0.000000218 0.000000576 -0.000000076 17 6 0.000000411 0.000000917 -0.000000108 18 6 0.000000982 0.000000940 0.000000024 19 6 0.000001214 0.000000389 0.000000216 20 6 0.000000877 0.000000196 0.000000176 21 6 0.000000072 -0.000000222 0.000000099 22 6 -0.000000278 -0.000000102 -0.000000082 23 6 -0.000000847 0.000000200 -0.000000310 24 6 -0.000000481 0.000000021 -0.000000135 25 6 -0.000000407 0.000000049 -0.000000139 26 6 -0.000000759 0.000000185 -0.000000258 27 6 -0.000000685 0.000000222 -0.000000233 28 6 -0.000000257 0.000000046 -0.000000053 29 6 0.000000102 -0.000000129 0.000000101 30 6 0.000000028 -0.000000095 0.000000048 31 6 -0.000000139 -0.000000015 -0.000000174 32 1 -0.000000184 -0.000000163 -0.000000018 33 1 0.000000783 -0.000000813 0.000000428 34 1 -0.000000194 0.000000648 -0.000000221 35 1 0.000001096 0.000001170 0.000000079 36 1 0.000000304 -0.000000462 0.000000204 37 1 -0.000001161 0.000000312 -0.000000419 38 1 -0.000001099 0.000000288 -0.000000394 39 1 -0.000000950 0.000000283 -0.000000358 40 1 0.000000449 -0.000000223 0.000000178 41 1 0.000000307 -0.000000200 0.000000136 42 1 0.000000397 -0.000000830 0.000000313 43 1 -0.000000197 -0.000000962 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001409 RMS 0.000000458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000042 Search for a local minimum. Step number 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 85 Trust test= 0.00D+00 RLast= 1.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00062 0.00277 0.00386 0.00747 0.01100 Eigenvalues --- 0.01327 0.01559 0.01616 0.01663 0.01829 Eigenvalues --- 0.01909 0.01973 0.01983 0.02110 0.02113 Eigenvalues --- 0.02134 0.02172 0.02202 0.02210 0.02229 Eigenvalues --- 0.02233 0.02243 0.02272 0.02402 0.02492 Eigenvalues --- 0.02502 0.02546 0.02582 0.02624 0.02793 Eigenvalues --- 0.02873 0.03806 0.04304 0.05257 0.05708 Eigenvalues --- 0.05844 0.05896 0.06598 0.06637 0.07488 Eigenvalues --- 0.08265 0.08573 0.09294 0.10441 0.12270 Eigenvalues --- 0.13117 0.14306 0.15756 0.15903 0.15993 Eigenvalues --- 0.16001 0.16001 0.16011 0.16030 0.16102 Eigenvalues --- 0.16687 0.17891 0.18930 0.19795 0.21002 Eigenvalues --- 0.21990 0.22569 0.22817 0.22928 0.23866 Eigenvalues --- 0.23964 0.24276 0.24350 0.24563 0.25000 Eigenvalues --- 0.25211 0.25844 0.26011 0.26978 0.28220 Eigenvalues --- 0.29160 0.29700 0.30786 0.31814 0.32750 Eigenvalues --- 0.33206 0.34270 0.34378 0.34998 0.35121 Eigenvalues --- 0.35280 0.35352 0.35376 0.35441 0.35470 Eigenvalues --- 0.35507 0.35610 0.35645 0.35767 0.35894 Eigenvalues --- 0.36116 0.36272 0.36774 0.41635 0.42729 Eigenvalues --- 0.43185 0.43418 0.44903 0.46136 0.46843 Eigenvalues --- 0.46957 0.48411 0.48671 0.49143 0.49718 Eigenvalues --- 0.50448 0.51430 0.51755 0.53342 0.54102 Eigenvalues --- 0.54631 0.56374 0.57380 0.59068 0.60631 Eigenvalues --- 0.64933 0.68040 1.32746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-5.11177961D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08508 0.91492 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 0.00000 -0.00000 3.29622 R2 3.24240 0.00000 -0.00000 0.00000 -0.00000 3.24240 R3 2.53732 0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 -0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 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0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.661360D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681373 5.296132 7.291141 2 9 0 -1.137528 7.905046 3.756148 3 9 0 3.818378 9.714335 3.895164 4 8 0 3.133388 5.687218 4.876690 5 1 0 3.391138 5.429055 3.965710 6 7 0 5.358890 7.366254 0.981248 7 7 0 4.540795 5.973083 2.545039 8 7 0 5.011680 7.104850 3.122678 9 7 0 2.004548 7.550151 8.468184 10 7 0 -0.402256 9.353917 15.460028 11 6 0 4.769134 6.181535 1.262309 12 6 0 5.489059 7.920785 2.171433 13 6 0 4.924411 7.275522 4.563119 14 6 0 3.515675 7.001721 5.052187 15 6 0 2.372619 8.051836 4.905978 16 6 0 1.032756 7.532451 4.538643 17 6 0 0.076651 8.366377 4.096384 18 6 0 0.271850 9.799014 4.214826 19 6 0 1.548669 10.216420 4.189301 20 6 0 2.585999 9.405634 4.365757 21 6 0 3.013399 7.630605 6.283467 22 6 0 2.262695 6.939588 7.351494 23 6 0 1.047642 5.495999 8.873044 24 6 0 1.313248 6.747716 9.348475 25 6 0 0.937735 7.291092 10.666802 26 6 0 0.270505 6.511180 11.617390 27 6 0 -0.076359 7.036758 12.849118 28 6 0 0.242478 8.363437 13.153806 29 6 0 0.909702 9.151793 12.212977 30 6 0 1.251794 8.616348 10.983063 31 6 0 -0.114399 8.912075 14.430051 32 1 0 4.500563 5.453285 0.510665 33 1 0 5.907935 8.892230 2.387985 34 1 0 0.829458 6.475492 4.642601 35 1 0 -0.577635 10.416257 4.500427 36 1 0 3.614120 8.436793 6.691006 37 1 0 0.524774 4.685887 9.358418 38 1 0 0.017969 5.479821 11.399631 39 1 0 -0.593012 6.424972 13.579482 40 1 0 1.156560 10.180327 12.449754 41 1 0 1.768504 9.220246 10.247960 42 1 0 5.254259 8.281103 4.805016 43 1 0 5.585835 6.551656 5.046401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220039 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844445 4.941163 4.201223 0.000000 5 H 3.741584 5.165584 4.307103 0.981309 0.000000 6 N 7.591066 7.084759 4.046921 4.790249 4.065932 7 N 5.582118 6.119037 4.042486 2.738451 1.906827 8 N 5.633692 6.233326 2.971551 2.934999 2.478941 9 N 2.563294 5.674669 5.374586 4.200431 5.166619 10 N 9.356166 11.816118 12.316238 11.745318 12.724532 11 C 6.831180 6.639155 4.507388 3.997970 3.126256 12 C 6.899180 6.813458 2.996539 4.225686 3.718793 13 C 4.677327 6.147732 2.759942 2.414291 2.473311 14 C 3.359555 4.914062 2.964558 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484158 2.966557 16 C 3.605284 2.336933 3.596439 2.816348 3.211618 17 C 4.712537 1.342690 3.982211 4.138890 4.430661 18 C 5.632620 2.404963 3.561912 5.053051 5.374808 19 C 5.817926 3.570116 2.343115 4.847423 5.134545 20 C 5.124864 4.060547 1.354810 3.793060 4.076943 21 C 2.870447 4.867531 3.270154 2.402118 3.218930 22 C 1.744284 5.041839 4.697402 2.907093 3.875387 23 C 1.715803 6.063093 7.088767 4.511956 5.438601 24 C 2.544649 6.214486 6.694409 4.943119 5.918670 25 C 3.990984 7.241601 7.747598 6.396772 7.375025 26 C 4.709917 8.107067 9.081870 7.369670 8.334119 27 C 6.083626 9.195766 10.124805 8.699617 9.670738 28 C 6.771235 9.509496 10.016708 9.166796 10.146219 29 C 6.299688 8.789964 8.829658 8.412440 9.382628 30 C 4.983840 7.644809 7.617823 7.029081 7.998679 31 C 8.201456 10.770009 11.273606 10.593135 11.572495 32 H 7.344888 6.952148 5.484228 4.581055 3.628877 33 H 7.405180 7.244650 2.704385 4.915676 4.562573 34 H 3.021823 2.588137 4.470169 2.446276 2.848757 35 H 6.253549 2.678360 4.492657 6.023045 6.396035 36 H 3.736232 5.610196 3.080676 3.329115 4.064904 37 H 2.446172 6.671706 8.122823 5.281422 6.152206 38 H 4.436253 8.101834 9.417602 7.231708 8.163579 39 H 6.781618 9.949121 11.138504 9.495731 10.454181 40 H 7.123348 9.274618 8.971256 9.024809 9.977321 41 H 4.914167 7.233145 6.693588 6.572346 7.514834 42 H 5.277914 6.488180 2.223452 3.351338 3.508537 43 H 4.675470 6.978540 3.801551 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633502 6.149437 0.000000 10 N 15.709127 14.235896 13.659400 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206126 14.606444 13 C 3.609266 2.432315 1.453140 4.883703 12.305922 14 C 4.483623 2.897372 2.443701 3.775356 11.366888 15 C 4.979091 3.820502 3.322888 3.616141 10.990146 16 C 5.603402 4.325786 4.244954 4.047961 11.164840 17 C 6.213403 5.297463 5.185949 4.847231 11.416522 18 C 6.500179 5.970748 5.560332 5.113774 11.274178 19 C 5.738714 5.446314 4.776191 5.062179 11.470802 20 C 4.827307 4.349557 3.566900 4.539913 11.489787 21 C 5.803855 4.365337 3.776259 2.407746 9.942121 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185051 7.243852 7.167197 2.301982 7.770076 24 C 9.314521 7.569932 7.250276 1.377212 6.861947 25 C 10.647169 8.982329 8.575868 2.457462 5.387564 26 C 11.821604 10.041538 9.746349 3.742173 4.826969 27 C 13.057444 11.341233 10.977086 4.877123 3.506036 28 C 13.241722 11.693386 11.178232 5.071625 2.591407 29 C 12.212090 10.805465 10.180851 4.217513 3.507909 30 C 10.884267 9.434226 8.843473 2.833378 4.829400 31 C 14.601943 13.098169 12.545893 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348907 14.522740 34 H 5.891920 4.292576 4.494133 4.143768 11.261402 35 H 7.545162 7.054337 6.641088 5.534016 11.012365 36 H 6.065609 4.910971 4.057119 2.556407 9.688557 37 H 10.036435 8.012955 8.054078 3.344586 7.738186 38 H 11.858615 9.955052 9.802337 4.101968 5.627791 39 H 13.965194 12.178634 11.883583 5.842834 3.485909 40 H 12.534162 11.280840 10.550586 4.846629 3.489213 41 H 10.109407 8.807080 8.109423 2.452047 5.647629 42 H 3.933077 3.308094 2.067046 4.951132 12.111001 43 H 4.152173 2.771943 2.082400 5.052841 12.335053 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540739 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745275 4.148145 2.689212 1.559068 0.000000 16 C 5.149743 5.060940 3.900204 2.590422 1.483216 17 C 5.901264 5.761783 4.990851 3.821352 2.454761 18 C 6.482984 5.909523 5.304305 4.364450 2.818431 19 C 5.934558 4.986823 4.492690 3.866261 2.424448 20 C 4.979184 3.930342 3.169306 2.667261 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576550 22 C 6.628352 6.181035 3.869447 2.619280 2.688815 23 C 8.499573 8.397461 6.063951 4.791381 4.901579 24 C 8.811912 8.385906 6.018199 4.834594 4.749608 25 C 10.215440 9.658279 7.290320 6.184934 5.985375 26 C 11.294867 10.883307 8.485623 7.339866 7.199690 27 C 12.588262 12.073455 9.681037 8.584641 8.373849 28 C 12.909648 12.179288 9.843981 8.843320 8.524157 29 C 11.984772 11.104886 8.840735 7.917753 7.532746 30 C 10.620407 9.802195 7.516755 6.550378 6.205310 31 C 14.307137 13.514995 11.199297 10.235781 9.880953 32 H 1.080485 3.134299 4.463472 4.898274 5.531672 33 H 3.148315 1.079842 2.883101 4.049063 4.420974 34 H 5.199407 5.468768 4.173129 2.767750 2.221615 35 H 7.550246 6.961061 6.335666 5.358981 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004135 5.731684 5.879486 38 H 11.217453 11.002307 8.604395 7.405414 7.370696 39 H 13.435945 13.014323 10.604725 9.483074 9.309743 40 H 12.417728 11.380684 9.210516 8.390051 7.932076 41 H 9.948842 8.986735 6.786687 5.913587 5.501537 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888874 3.185800 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635575 2.647831 22 C 3.126719 4.172560 4.688120 4.609439 3.885941 23 C 4.788987 5.656711 6.388802 6.668647 6.161771 24 C 4.881493 5.633267 6.062119 6.221287 5.788947 25 C 6.133646 6.713277 6.954212 7.133639 6.847717 26 C 7.192543 7.748862 8.099864 8.398750 8.144050 27 C 8.398800 8.854471 9.072062 9.367145 9.201475 28 C 8.691151 9.058940 9.053569 9.246731 9.154675 29 C 7.844285 8.196946 8.049606 8.119180 8.028279 30 C 6.538605 6.990693 6.940318 6.985955 6.796456 31 C 10.052824 10.349829 10.260929 10.456580 10.431959 32 H 5.707296 6.396444 7.105504 6.703246 5.843659 33 H 5.499245 6.099101 5.993752 4.899125 3.900054 34 H 1.081341 2.107253 3.397016 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376971 3.700228 2.720747 37 H 5.620605 6.437066 7.257036 7.639040 7.172958 38 H 7.232996 7.853220 8.386972 8.761693 8.454713 39 H 9.252373 9.702919 9.991442 10.350718 10.192310 40 H 8.343396 8.615997 8.291089 8.269833 8.245876 41 H 5.998856 6.436874 6.242888 6.143943 5.941631 42 H 4.295639 5.226572 5.241830 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472916 5.509851 4.953685 3.761356 2.419432 30 C 5.114796 4.125741 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704825 4.230439 32 H 6.346466 7.349428 9.047313 9.483745 10.918717 33 H 5.014461 6.460419 8.787083 8.611534 9.788020 34 H 2.965861 3.099622 4.347835 4.738504 6.080126 35 H 4.882071 5.318203 6.780136 6.366884 7.077230 36 H 1.084846 2.122314 4.471730 3.899890 4.927740 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853568 2.728393 2.737251 2.159563 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719562 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206920 7.346633 43 H 3.051539 4.062905 6.029329 6.066406 7.330791 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931968 13.254924 13.654643 12.787390 11.411861 33 H 11.073930 12.193845 12.177025 11.026340 9.779117 34 H 6.997241 8.275412 8.737820 8.029920 6.705452 35 H 8.162115 9.020695 8.931272 7.955782 6.972162 36 H 6.257556 7.314512 7.289797 6.190094 4.902507 37 H 2.915356 4.251228 5.292356 5.314224 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624317 9.729925 9.737916 8.631984 7.368878 43 H 8.451761 9.652883 9.877451 8.943531 7.634842 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464036 4.163096 0.000000 34 H 10.130251 5.620927 6.059278 0.000000 35 H 10.053586 8.144777 6.989112 4.186854 0.000000 36 H 8.603520 6.919806 4.897448 3.974545 5.127155 37 H 6.632545 9.730290 9.760056 5.053163 7.592925 38 H 4.580538 11.775565 11.293626 6.878032 8.504243 39 H 2.671745 14.059966 13.175708 9.049520 9.917652 40 H 2.673083 13.269105 11.201516 8.647800 8.139711 41 H 4.596757 10.792083 8.889415 6.311540 6.322100 42 H 11.039108 5.196736 2.577365 4.781785 6.217929 43 H 11.230188 4.791360 3.556573 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621717 2.248050 0.000000 39 H 8.318563 4.700132 2.453234 0.000000 40 H 6.499438 6.335959 4.949131 4.294179 0.000000 41 H 4.083138 4.785243 4.287364 4.948672 2.478736 42 H 2.504247 7.485123 8.874393 10.706402 8.879201 43 H 3.185299 6.905717 8.515485 10.536017 9.359240 41 42 43 41 H 0.000000 42 H 6.531318 0.000000 43 H 6.982091 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185739 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572858317 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000002 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1202 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3228 1097. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 2 cycles NFock= 2 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 -0.000000803 0.000000111 -0.000000242 2 9 0.000000333 0.000001416 -0.000000237 3 9 0.000000806 -0.000000321 0.000000395 4 8 -0.000000477 -0.000000136 -0.000000125 5 1 -0.000000491 -0.000000122 -0.000000096 6 7 0.000000401 -0.000000480 0.000000269 7 7 -0.000000217 -0.000000369 -0.000000002 8 7 0.000000159 -0.000000564 0.000000176 9 7 -0.000000146 -0.000000025 0.000000039 10 7 -0.000000161 0.000000089 0.000000081 11 6 -0.000000056 -0.000000329 0.000000077 12 6 0.000000551 -0.000000647 0.000000314 13 6 0.000000109 -0.000000675 0.000000207 14 6 -0.000000053 -0.000000295 0.000000023 15 6 0.000000319 0.000000259 0.000000030 16 6 0.000000275 0.000000550 -0.000000043 17 6 0.000000379 0.000000886 -0.000000117 18 6 0.000001005 0.000000975 0.000000025 19 6 0.000001278 0.000000384 0.000000226 20 6 0.000000862 0.000000194 0.000000141 21 6 0.000000086 -0.000000217 0.000000091 22 6 -0.000000263 -0.000000134 -0.000000115 23 6 -0.000000843 0.000000190 -0.000000319 24 6 -0.000000491 -0.000000018 -0.000000133 25 6 -0.000000393 0.000000047 -0.000000133 26 6 -0.000000693 0.000000146 -0.000000173 27 6 -0.000000575 0.000000344 -0.000000156 28 6 -0.000000290 0.000000086 0.000000033 29 6 -0.000000068 -0.000000175 0.000000177 30 6 -0.000000047 -0.000000029 0.000000049 31 6 -0.000000028 -0.000000166 -0.000000487 32 1 -0.000000202 -0.000000152 -0.000000020 33 1 0.000000798 -0.000000827 0.000000429 34 1 -0.000000203 0.000000654 -0.000000218 35 1 0.000001072 0.000001183 0.000000082 36 1 0.000000303 -0.000000467 0.000000205 37 1 -0.000001164 0.000000320 -0.000000423 38 1 -0.000001032 0.000000261 -0.000000375 39 1 -0.000000879 0.000000267 -0.000000366 40 1 0.000000384 -0.000000226 0.000000126 41 1 0.000000255 -0.000000180 0.000000100 42 1 0.000000398 -0.000000842 0.000000311 43 1 -0.000000199 -0.000000965 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001416 RMS 0.000000458 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 0.000000072 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 86 DE= -2.18D-11 DEPred=-4.66D-12 R= 4.68D+00 Trust test= 4.68D+00 RLast= 1.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00081 0.00240 0.00327 0.00728 0.01140 Eigenvalues --- 0.01357 0.01541 0.01572 0.01686 0.01828 Eigenvalues --- 0.01908 0.01969 0.01995 0.02108 0.02114 Eigenvalues --- 0.02133 0.02172 0.02200 0.02216 0.02228 Eigenvalues --- 0.02233 0.02245 0.02395 0.02398 0.02475 Eigenvalues --- 0.02499 0.02545 0.02579 0.02620 0.02807 Eigenvalues --- 0.02828 0.03742 0.04186 0.05094 0.05707 Eigenvalues --- 0.05846 0.05877 0.06583 0.06644 0.07469 Eigenvalues --- 0.08306 0.08606 0.09284 0.10594 0.12386 Eigenvalues --- 0.13041 0.13914 0.15803 0.15934 0.15993 Eigenvalues --- 0.16001 0.16001 0.16011 0.16029 0.16101 Eigenvalues --- 0.16841 0.17873 0.18915 0.19702 0.20997 Eigenvalues --- 0.22003 0.22373 0.22821 0.22943 0.23822 Eigenvalues --- 0.23904 0.24284 0.24396 0.24589 0.24999 Eigenvalues --- 0.25223 0.25835 0.25947 0.26722 0.28226 Eigenvalues --- 0.28880 0.29709 0.30835 0.31800 0.32716 Eigenvalues --- 0.33264 0.34095 0.34376 0.34967 0.35100 Eigenvalues --- 0.35209 0.35348 0.35375 0.35446 0.35472 Eigenvalues --- 0.35512 0.35615 0.35642 0.35766 0.35885 Eigenvalues --- 0.36120 0.36264 0.36707 0.41729 0.42051 Eigenvalues --- 0.42754 0.43124 0.45393 0.46153 0.46838 Eigenvalues --- 0.47000 0.48367 0.48531 0.49414 0.49667 Eigenvalues --- 0.50503 0.51406 0.51762 0.53353 0.53995 Eigenvalues --- 0.54626 0.56335 0.57324 0.59060 0.60846 Eigenvalues --- 0.64955 0.68093 1.32006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.30748244D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38864 0.61136 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 -0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 -0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 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3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.855102D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681375 5.296131 7.291142 2 9 0 -1.137527 7.905048 3.756151 3 9 0 3.818380 9.714334 3.895164 4 8 0 3.133387 5.687218 4.876690 5 1 0 3.391136 5.429055 3.965710 6 7 0 5.358889 7.366254 0.981248 7 7 0 4.540793 5.973083 2.545037 8 7 0 5.011679 7.104849 3.122677 9 7 0 2.004549 7.550151 8.468184 10 7 0 -0.402261 9.353918 15.460026 11 6 0 4.769131 6.181535 1.262308 12 6 0 5.489058 7.920784 2.171433 13 6 0 4.924412 7.275521 4.563119 14 6 0 3.515675 7.001721 5.052187 15 6 0 2.372620 8.051836 4.905979 16 6 0 1.032757 7.532452 4.538645 17 6 0 0.076651 8.366379 4.096386 18 6 0 0.271852 9.799016 4.214827 19 6 0 1.548671 10.216421 4.189301 20 6 0 2.586001 9.405634 4.365757 21 6 0 3.013401 7.630605 6.283468 22 6 0 2.262697 6.939587 7.351495 23 6 0 1.047645 5.495998 8.873045 24 6 0 1.313249 6.747715 9.348476 25 6 0 0.937736 7.291092 10.666802 26 6 0 0.270508 6.511179 11.617391 27 6 0 -0.076357 7.036757 12.849119 28 6 0 0.242476 8.363437 13.153805 29 6 0 0.909697 9.151794 12.212975 30 6 0 1.251791 8.616349 10.983061 31 6 0 -0.114402 8.912075 14.430049 32 1 0 4.500559 5.453286 0.510664 33 1 0 5.907936 8.892229 2.387985 34 1 0 0.829457 6.475494 4.642603 35 1 0 -0.577632 10.416260 4.500427 36 1 0 3.614122 8.436792 6.691006 37 1 0 0.524777 4.685886 9.358419 38 1 0 0.017975 5.479819 11.399633 39 1 0 -0.593008 6.424970 13.579483 40 1 0 1.156552 10.180329 12.449752 41 1 0 1.768499 9.220247 10.247958 42 1 0 5.254260 8.281101 4.805016 43 1 0 5.585835 6.551654 5.046399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220041 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844444 4.941163 4.201222 0.000000 5 H 3.741584 5.165583 4.307102 0.981309 0.000000 6 N 7.591066 7.084759 4.046919 4.790250 4.065932 7 N 5.582118 6.119037 4.042484 2.738451 1.906827 8 N 5.633692 6.233325 2.971550 2.934999 2.478941 9 N 2.563294 5.674668 5.374587 4.200431 5.166619 10 N 9.356166 11.816113 12.316238 11.745318 12.724532 11 C 6.831179 6.639154 4.507386 3.997970 3.126256 12 C 6.899179 6.813458 2.996537 4.225686 3.718793 13 C 4.677326 6.147732 2.759942 2.414291 2.473311 14 C 3.359555 4.914062 2.964558 1.380167 1.915521 15 C 3.709546 3.696591 2.424019 2.484158 2.966557 16 C 3.605285 2.336933 3.596439 2.816347 3.211617 17 C 4.712540 1.342690 3.982211 4.138890 4.430661 18 C 5.632623 2.404963 3.561912 5.053051 5.374807 19 C 5.817928 3.570116 2.343114 4.847423 5.134544 20 C 5.124865 4.060547 1.354810 3.793059 4.076942 21 C 2.870447 4.867531 3.270154 2.402118 3.218930 22 C 1.744284 5.041839 4.697402 2.907093 3.875387 23 C 1.715803 6.063094 7.088768 4.511955 5.438601 24 C 2.544649 6.214486 6.694409 4.943119 5.918670 25 C 3.990984 7.241600 7.747599 6.396772 7.375025 26 C 4.709917 8.107067 9.081871 7.369670 8.334119 27 C 6.083626 9.195764 10.124806 8.699617 9.670738 28 C 6.771235 9.509492 10.016708 9.166796 10.146219 29 C 6.299688 8.789959 8.829658 8.412441 9.382628 30 C 4.983840 7.644804 7.617823 7.029081 7.998679 31 C 8.201455 10.770005 11.273606 10.593135 11.572495 32 H 7.344888 6.952147 5.484226 4.581056 3.628877 33 H 7.405180 7.244650 2.704384 4.915676 4.562573 34 H 3.021823 2.588137 4.470169 2.446276 2.848757 35 H 6.253553 2.678360 4.492657 6.023045 6.396034 36 H 3.736231 5.610196 3.080676 3.329115 4.064904 37 H 2.446172 6.671707 8.122823 5.281421 6.152205 38 H 4.436253 8.101836 9.417603 7.231707 8.163578 39 H 6.781618 9.949120 11.138505 9.495731 10.454181 40 H 7.123348 9.274611 8.971256 9.024809 9.977321 41 H 4.914167 7.233139 6.693588 6.572346 7.514834 42 H 5.277913 6.488180 2.223452 3.351337 3.508537 43 H 4.675469 6.978540 3.801550 2.605868 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633502 6.149437 0.000000 10 N 15.709127 14.235897 13.659401 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206126 14.606444 13 C 3.609266 2.432315 1.453140 4.883703 12.305924 14 C 4.483623 2.897372 2.443701 3.775356 11.366888 15 C 4.979091 3.820502 3.322888 3.616140 10.990144 16 C 5.603402 4.325786 4.244954 4.047959 11.164836 17 C 6.213402 5.297462 5.185948 4.847230 11.416519 18 C 6.500177 5.970747 5.560331 5.113774 11.274176 19 C 5.738712 5.446312 4.776189 5.062180 11.470801 20 C 4.827305 4.349556 3.566899 4.539913 11.489786 21 C 5.803855 4.365337 3.776259 2.407746 9.942121 22 C 7.095667 5.406097 5.046495 1.298624 8.870133 23 C 9.185051 7.243851 7.167197 2.301982 7.770076 24 C 9.314521 7.569932 7.250276 1.377212 6.861946 25 C 10.647169 8.982329 8.575869 2.457462 5.387563 26 C 11.821604 10.041538 9.746348 3.742173 4.826969 27 C 13.057443 11.341233 10.977086 4.877123 3.506035 28 C 13.241722 11.693386 11.178232 5.071625 2.591407 29 C 12.212091 10.805465 10.180852 4.217513 3.507909 30 C 10.884267 9.434227 8.843474 2.833378 4.829400 31 C 14.601943 13.098169 12.545893 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209133 33 H 2.146849 3.227252 2.130205 7.348907 14.522740 34 H 5.891921 4.292577 4.494134 4.143766 11.261398 35 H 7.545160 7.054335 6.641087 5.534016 11.012362 36 H 6.065608 4.910971 4.057118 2.556408 9.688558 37 H 10.036434 8.012954 8.054077 3.344586 7.738186 38 H 11.858615 9.955052 9.802337 4.101968 5.627791 39 H 13.965194 12.178633 11.883583 5.842834 3.485909 40 H 12.534162 11.280841 10.550588 4.846629 3.489212 41 H 10.109407 8.807081 8.109424 2.452047 5.647629 42 H 3.933077 3.308094 2.067046 4.951132 12.111003 43 H 4.152173 2.771943 2.082400 5.052842 12.335055 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745275 4.148145 2.689212 1.559069 0.000000 16 C 5.149743 5.060941 3.900204 2.590422 1.483216 17 C 5.901263 5.761783 4.990850 3.821352 2.454761 18 C 6.482982 5.909522 5.304304 4.364450 2.818431 19 C 5.934556 4.986822 4.492689 3.866261 2.424448 20 C 4.979183 3.930341 3.169305 2.667260 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576550 22 C 6.628352 6.181035 3.869447 2.619280 2.688815 23 C 8.499573 8.397461 6.063950 4.791381 4.901579 24 C 8.811912 8.385906 6.018199 4.834594 4.749608 25 C 10.215440 9.658279 7.290321 6.184934 5.985374 26 C 11.294867 10.883307 8.485623 7.339866 7.199690 27 C 12.588262 12.073456 9.681038 8.584641 8.373848 28 C 12.909648 12.179289 9.843982 8.843320 8.524156 29 C 11.984772 11.104886 8.840737 7.917753 7.532744 30 C 10.620407 9.802196 7.516756 6.550379 6.205309 31 C 14.307136 13.514996 11.199298 10.235781 9.880951 32 H 1.080485 3.134299 4.463472 4.898274 5.531671 33 H 3.148315 1.079842 2.883101 4.049063 4.420975 34 H 5.199408 5.468769 4.173130 2.767750 2.221615 35 H 7.550244 6.961059 6.335666 5.358981 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262749 9.314582 7.004135 5.731684 5.879487 38 H 11.217453 11.002306 8.604394 7.405414 7.370696 39 H 13.435944 13.014323 10.604725 9.483074 9.309743 40 H 12.417728 11.380685 9.210519 8.390052 7.932074 41 H 9.948843 8.986736 6.786689 5.913587 5.501535 42 H 4.146601 2.668468 1.085590 2.172690 2.892508 43 H 3.888874 3.185799 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729368 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061696 3.635576 2.647831 22 C 3.126718 4.172561 4.688121 4.609440 3.885941 23 C 4.788987 5.656712 6.388804 6.668649 6.161772 24 C 4.881492 5.633267 6.062120 6.221289 5.788948 25 C 6.133644 6.713276 6.954213 7.133640 6.847717 26 C 7.192542 7.748862 8.099866 8.398752 8.144051 27 C 8.398799 8.854470 9.072063 9.367146 9.201476 28 C 8.691149 9.058938 9.053568 9.246731 9.154675 29 C 7.844282 8.196942 8.049604 8.119179 8.028279 30 C 6.538602 6.990689 6.940316 6.985954 6.796455 31 C 10.052821 10.349825 10.260927 10.456579 10.431958 32 H 5.707295 6.396442 7.105502 6.703243 5.843657 33 H 5.499246 6.099101 5.993751 4.899124 3.900054 34 H 1.081341 2.107253 3.397016 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376972 3.700229 2.720748 37 H 5.620606 6.437068 7.257039 7.639042 7.172959 38 H 7.232997 7.853222 8.386976 8.761696 8.454714 39 H 9.252372 9.702919 9.991444 10.350720 10.192311 40 H 8.343392 8.615992 8.291085 8.269831 8.245874 41 H 5.998852 6.436869 6.242884 6.143941 5.941630 42 H 4.295639 5.226572 5.241830 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519404 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472916 5.509851 4.953685 3.761356 2.419432 30 C 5.114796 4.125741 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346465 7.349428 9.047313 9.483745 10.918717 33 H 5.014461 6.460418 8.787083 8.611534 9.788020 34 H 2.965860 3.099621 4.347834 4.738501 6.080123 35 H 4.882072 5.318205 6.780139 6.366885 7.077231 36 H 1.084846 2.122314 4.471730 3.899890 4.927740 37 H 4.931526 3.482425 1.079472 2.207470 2.944401 38 H 6.306632 4.853568 2.728393 2.737251 2.159563 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926185 6.141513 5.894713 4.628747 3.402129 41 H 4.449037 3.719562 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480838 6.206920 7.346634 43 H 3.051539 4.062905 6.029328 6.066406 7.330792 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717997 2.453081 1.434282 2.453908 3.719632 32 H 11.931968 13.254924 13.654643 12.787390 11.411861 33 H 11.073930 12.193845 12.177025 11.026341 9.779117 34 H 6.997239 8.275410 8.737816 8.029916 6.705448 35 H 8.162118 9.020696 8.931271 7.955779 6.972160 36 H 6.257556 7.314512 7.289798 6.190095 4.902508 37 H 2.915356 4.251228 5.292356 5.314224 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624317 9.729926 9.737917 8.631986 7.368880 43 H 8.451761 9.652884 9.877453 8.943534 7.634845 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464036 4.163096 0.000000 34 H 10.130246 5.620927 6.059279 0.000000 35 H 10.053583 8.144774 6.989111 4.186854 0.000000 36 H 8.603521 6.919806 4.897448 3.974544 5.127156 37 H 6.632545 9.730289 9.760055 5.053162 7.592929 38 H 4.580538 11.775565 11.293626 6.878032 8.504248 39 H 2.671744 14.059966 13.175708 9.049518 9.917655 40 H 2.673083 13.269105 11.201518 8.647795 8.139706 41 H 4.596757 10.792083 8.889416 6.311535 6.322095 42 H 11.039109 5.196736 2.577365 4.781785 6.217929 43 H 11.230190 4.791360 3.556573 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621717 2.248050 0.000000 39 H 8.318563 4.700131 2.453234 0.000000 40 H 6.499440 6.335959 4.949131 4.294179 0.000000 41 H 4.083140 4.785243 4.287364 4.948671 2.478736 42 H 2.504246 7.485122 8.874392 10.706401 8.879203 43 H 3.185299 6.905716 8.515484 10.536017 9.359244 41 42 43 41 H 0.000000 42 H 6.531320 0.000000 43 H 6.982095 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185740 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3573514125 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1772 1239. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 3 cycles NFock= 3 Conv=0.33D-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 0.000000125 -0.000000256 2 9 0.000000388 0.000001416 -0.000000231 3 9 0.000001027 -0.000000232 0.000000330 4 8 -0.000000476 -0.000000130 -0.000000103 5 1 -0.000000471 -0.000000133 -0.000000121 6 7 0.000000420 -0.000000496 0.000000216 7 7 -0.000000183 -0.000000358 0.000000053 8 7 0.000000135 -0.000000581 0.000000199 9 7 -0.000000125 -0.000000136 -0.000000028 10 7 -0.000000063 -0.000000016 -0.000000120 11 6 0.000000004 -0.000000320 0.000000069 12 6 0.000000471 -0.000000670 0.000000301 13 6 0.000000080 -0.000000707 0.000000174 14 6 -0.000000045 -0.000000232 0.000000064 15 6 0.000000295 0.000000063 0.000000039 16 6 0.000000140 0.000000624 -0.000000114 17 6 0.000000530 0.000001021 -0.000000099 18 6 0.000000935 0.000000836 0.000000113 19 6 0.000000960 0.000000554 0.000000189 20 6 0.000000828 0.000000040 0.000000231 21 6 0.000000060 -0.000000244 0.000000119 22 6 -0.000000242 -0.000000040 -0.000000047 23 6 -0.000000868 0.000000183 -0.000000285 24 6 -0.000000478 0.000000075 -0.000000161 25 6 -0.000000407 0.000000041 -0.000000131 26 6 -0.000000750 0.000000177 -0.000000314 27 6 -0.000000706 0.000000026 -0.000000290 28 6 -0.000000221 0.000000001 -0.000000147 29 6 0.000000184 -0.000000030 -0.000000061 30 6 0.000000042 -0.000000128 -0.000000011 31 6 -0.000000268 0.000000172 0.000000270 32 1 -0.000000194 -0.000000159 -0.000000023 33 1 0.000000804 -0.000000801 0.000000428 34 1 -0.000000181 0.000000680 -0.000000217 35 1 0.000001177 0.000001131 0.000000032 36 1 0.000000298 -0.000000463 0.000000190 37 1 -0.000001171 0.000000305 -0.000000415 38 1 -0.000001077 0.000000290 -0.000000375 39 1 -0.000000952 0.000000265 -0.000000306 40 1 0.000000429 -0.000000174 0.000000195 41 1 0.000000274 -0.000000197 0.000000141 42 1 0.000000407 -0.000000819 0.000000321 43 1 -0.000000201 -0.000000960 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001416 RMS 0.000000459 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 0.000000036 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 87 DE= 7.28D-12 DEPred=-4.86D-12 R=-1.50D+00 Trust test=-1.50D+00 RLast= 7.96D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00074 0.00200 0.00351 0.00742 0.01094 Eigenvalues --- 0.01318 0.01555 0.01623 0.01669 0.01830 Eigenvalues --- 0.01912 0.01973 0.01977 0.02104 0.02113 Eigenvalues --- 0.02134 0.02172 0.02202 0.02215 0.02230 Eigenvalues --- 0.02233 0.02246 0.02292 0.02400 0.02496 Eigenvalues --- 0.02505 0.02546 0.02580 0.02620 0.02797 Eigenvalues --- 0.02838 0.03790 0.04321 0.05174 0.05709 Eigenvalues --- 0.05841 0.05874 0.06582 0.06639 0.07468 Eigenvalues --- 0.08183 0.08623 0.09286 0.10444 0.12326 Eigenvalues --- 0.13100 0.14068 0.15758 0.15908 0.15993 Eigenvalues --- 0.15999 0.16002 0.16012 0.16029 0.16098 Eigenvalues --- 0.16698 0.17894 0.18943 0.19745 0.21000 Eigenvalues --- 0.21986 0.22480 0.22840 0.22921 0.23849 Eigenvalues --- 0.23948 0.24274 0.24345 0.24568 0.24998 Eigenvalues --- 0.25158 0.25785 0.25887 0.26980 0.28202 Eigenvalues --- 0.29028 0.29689 0.30775 0.31777 0.32730 Eigenvalues --- 0.33213 0.34108 0.34380 0.34988 0.35118 Eigenvalues --- 0.35185 0.35343 0.35375 0.35442 0.35470 Eigenvalues --- 0.35496 0.35601 0.35639 0.35765 0.35888 Eigenvalues --- 0.36118 0.36260 0.36698 0.41652 0.42718 Eigenvalues --- 0.43037 0.43303 0.44171 0.46133 0.46783 Eigenvalues --- 0.46919 0.48391 0.48694 0.49119 0.49706 Eigenvalues --- 0.50459 0.51448 0.51756 0.53364 0.53864 Eigenvalues --- 0.54681 0.56396 0.57186 0.59063 0.60586 Eigenvalues --- 0.64930 0.68089 1.32313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.66227834D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79112 0.20888 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 -0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.289656D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681370 5.296132 7.291140 2 9 0 -1.137528 7.905046 3.756146 3 9 0 3.818378 9.714335 3.895165 4 8 0 3.133387 5.687218 4.876690 5 1 0 3.391138 5.429055 3.965710 6 7 0 5.358892 7.366254 0.981249 7 7 0 4.540796 5.973083 2.545039 8 7 0 5.011680 7.104850 3.122678 9 7 0 2.004547 7.550151 8.468184 10 7 0 -0.402253 9.353917 15.460029 11 6 0 4.769136 6.181534 1.262310 12 6 0 5.489060 7.920785 2.171434 13 6 0 4.924411 7.275522 4.563120 14 6 0 3.515674 7.001721 5.052187 15 6 0 2.372619 8.051836 4.905978 16 6 0 1.032756 7.532451 4.538642 17 6 0 0.076650 8.366378 4.096383 18 6 0 0.271850 9.799014 4.214825 19 6 0 1.548669 10.216421 4.189300 20 6 0 2.585999 9.405634 4.365756 21 6 0 3.013398 7.630605 6.283467 22 6 0 2.262694 6.939588 7.351494 23 6 0 1.047640 5.496000 8.873044 24 6 0 1.313247 6.747716 9.348475 25 6 0 0.937735 7.291092 10.666802 26 6 0 0.270507 6.511180 11.617390 27 6 0 -0.076356 7.036757 12.849119 28 6 0 0.242479 8.363437 13.153807 29 6 0 0.909701 9.151793 12.212976 30 6 0 1.251793 8.616348 10.983062 31 6 0 -0.114397 8.912074 14.430052 32 1 0 4.500565 5.453285 0.510666 33 1 0 5.907937 8.892230 2.387986 34 1 0 0.829457 6.475492 4.642599 35 1 0 -0.577635 10.416257 4.500426 36 1 0 3.614119 8.436793 6.691006 37 1 0 0.524771 4.685888 9.358417 38 1 0 0.017972 5.479820 11.399632 39 1 0 -0.593008 6.424971 13.579484 40 1 0 1.156558 10.180327 12.449754 41 1 0 1.768501 9.220246 10.247959 42 1 0 5.254258 8.281102 4.805017 43 1 0 5.585834 6.551656 5.046402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220038 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844445 4.941163 4.201223 0.000000 5 H 3.741585 5.165584 4.307103 0.981309 0.000000 6 N 7.591067 7.084760 4.046921 4.790250 4.065932 7 N 5.582119 6.119038 4.042486 2.738451 1.906827 8 N 5.633693 6.233326 2.971551 2.934999 2.478941 9 N 2.563294 5.674670 5.374586 4.200431 5.166619 10 N 9.356166 11.816121 12.316238 11.745318 12.724532 11 C 6.831180 6.639156 4.507388 3.997970 3.126256 12 C 6.899180 6.813459 2.996539 4.225686 3.718793 13 C 4.677327 6.147732 2.759942 2.414291 2.473311 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484158 2.966558 16 C 3.605283 2.336933 3.596439 2.816347 3.211618 17 C 4.712537 1.342690 3.982211 4.138890 4.430662 18 C 5.632620 2.404963 3.561912 5.053051 5.374808 19 C 5.817925 3.570116 2.343115 4.847423 5.134545 20 C 5.124863 4.060547 1.354810 3.793059 4.076943 21 C 2.870447 4.867531 3.270154 2.402118 3.218930 22 C 1.744284 5.041839 4.697402 2.907093 3.875387 23 C 1.715803 6.063094 7.088767 4.511956 5.438601 24 C 2.544649 6.214487 6.694409 4.943119 5.918670 25 C 3.990984 7.241603 7.747598 6.396772 7.375025 26 C 4.709917 8.107070 9.081870 7.369670 8.334119 27 C 6.083626 9.195769 10.124805 8.699617 9.670738 28 C 6.771235 9.509498 10.016708 9.166796 10.146219 29 C 6.299688 8.789966 8.829657 8.412440 9.382628 30 C 4.983840 7.644810 7.617823 7.029081 7.998679 31 C 8.201456 10.770012 11.273606 10.593135 11.572495 32 H 7.344889 6.952149 5.484229 4.581056 3.628877 33 H 7.405180 7.244651 2.704385 4.915676 4.562573 34 H 3.021823 2.588137 4.470168 2.446276 2.848757 35 H 6.253549 2.678360 4.492657 6.023045 6.396035 36 H 3.736232 5.610196 3.080676 3.329115 4.064904 37 H 2.446172 6.671706 8.122823 5.281422 6.152206 38 H 4.436253 8.101838 9.417603 7.231708 8.163579 39 H 6.781618 9.949125 11.138504 9.495731 10.454181 40 H 7.123348 9.274618 8.971256 9.024809 9.977321 41 H 4.914167 7.233145 6.693588 6.572346 7.514834 42 H 5.277914 6.488180 2.223452 3.351338 3.508537 43 H 4.675470 6.978540 3.801551 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633502 6.149437 0.000000 10 N 15.709127 14.235896 13.659399 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439640 12 C 1.319465 2.198255 1.341084 7.206126 14.606443 13 C 3.609266 2.432315 1.453140 4.883702 12.305921 14 C 4.483623 2.897372 2.443701 3.775356 11.366888 15 C 4.979091 3.820503 3.322888 3.616141 10.990147 16 C 5.603403 4.325786 4.244954 4.047962 11.164842 17 C 6.213404 5.297464 5.185949 4.847232 11.416525 18 C 6.500180 5.970749 5.560333 5.113774 11.274180 19 C 5.738715 5.446314 4.776191 5.062179 11.470803 20 C 4.827307 4.349557 3.566900 4.539913 11.489787 21 C 5.803855 4.365337 3.776259 2.407746 9.942121 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185051 7.243852 7.167197 2.301982 7.770076 24 C 9.314521 7.569932 7.250276 1.377212 6.861947 25 C 10.647169 8.982329 8.575868 2.457462 5.387564 26 C 11.821604 10.041538 9.746348 3.742173 4.826969 27 C 13.057444 11.341233 10.977085 4.877123 3.506036 28 C 13.241722 11.693386 11.178231 5.071625 2.591407 29 C 12.212090 10.805464 10.180851 4.217513 3.507909 30 C 10.884267 9.434226 8.843473 2.833378 4.829400 31 C 14.601943 13.098169 12.545892 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348907 14.522739 34 H 5.891920 4.292576 4.494134 4.143769 11.261404 35 H 7.545163 7.054337 6.641088 5.534016 11.012367 36 H 6.065609 4.910971 4.057119 2.556407 9.688557 37 H 10.036435 8.012955 8.054078 3.344586 7.738186 38 H 11.858616 9.955052 9.802337 4.101968 5.627791 39 H 13.965194 12.178634 11.883583 5.842834 3.485909 40 H 12.534162 11.280840 10.550586 4.846629 3.489213 41 H 10.109407 8.807080 8.109423 2.452047 5.647629 42 H 3.933077 3.308094 2.067046 4.951131 12.111000 43 H 4.152173 2.771943 2.082400 5.052841 12.335051 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745275 4.148145 2.689212 1.559068 0.000000 16 C 5.149744 5.060941 3.900204 2.590422 1.483216 17 C 5.901265 5.761784 4.990851 3.821352 2.454761 18 C 6.482985 5.909524 5.304305 4.364450 2.818431 19 C 5.934559 4.986824 4.492690 3.866261 2.424448 20 C 4.979185 3.930342 3.169306 2.667260 1.473139 21 C 5.513115 4.808526 2.595698 1.470995 1.576550 22 C 6.628352 6.181035 3.869447 2.619280 2.688815 23 C 8.499574 8.397462 6.063951 4.791381 4.901579 24 C 8.811912 8.385906 6.018198 4.834594 4.749608 25 C 10.215440 9.658278 7.290320 6.184933 5.985375 26 C 11.294867 10.883307 8.485622 7.339866 7.199691 27 C 12.588262 12.073455 9.681037 8.584641 8.373850 28 C 12.909648 12.179288 9.843980 8.843320 8.524158 29 C 11.984772 11.104885 8.840735 7.917752 7.532746 30 C 10.620407 9.802195 7.516754 6.550378 6.205310 31 C 14.307137 13.514995 11.199296 10.235781 9.880953 32 H 1.080485 3.134299 4.463472 4.898274 5.531672 33 H 3.148315 1.079842 2.883101 4.049063 4.420975 34 H 5.199407 5.468768 4.173129 2.767750 2.221615 35 H 7.550247 6.961061 6.335666 5.358981 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004135 5.731684 5.879487 38 H 11.217454 11.002307 8.604394 7.405414 7.370697 39 H 13.435945 13.014323 10.604724 9.483074 9.309744 40 H 12.417728 11.380683 9.210516 8.390051 7.932076 41 H 9.948842 8.986735 6.786686 5.913587 5.501536 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888874 3.185799 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635575 2.647831 22 C 3.126719 4.172560 4.688120 4.609439 3.885941 23 C 4.788987 5.656711 6.388802 6.668647 6.161772 24 C 4.881494 5.633268 6.062119 6.221288 5.788948 25 C 6.133647 6.713279 6.954213 7.133639 6.847718 26 C 7.192545 7.748864 8.099866 8.398752 8.144051 27 C 8.398802 8.854473 9.072064 9.367146 9.201476 28 C 8.691153 9.058942 9.053570 9.246732 9.154676 29 C 7.844286 8.196947 8.049607 8.119180 8.028280 30 C 6.538606 6.990693 6.940318 6.985955 6.796456 31 C 10.052826 10.349831 10.260931 10.456581 10.431960 32 H 5.707296 6.396445 7.105505 6.703247 5.843659 33 H 5.499246 6.099101 5.993753 4.899125 3.900055 34 H 1.081341 2.107253 3.397016 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376971 3.700228 2.720747 37 H 5.620606 6.437066 7.257036 7.639040 7.172958 38 H 7.232999 7.853223 8.386975 8.761695 8.454714 39 H 9.252375 9.702922 9.991445 10.350720 10.192311 40 H 8.343397 8.615998 8.291089 8.269833 8.245876 41 H 5.998856 6.436873 6.242887 6.143943 5.941631 42 H 4.295639 5.226572 5.241830 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472915 5.509851 4.953685 3.761356 2.419432 30 C 5.114796 4.125740 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346466 7.349428 9.047314 9.483746 10.918718 33 H 5.014461 6.460419 8.787083 8.611534 9.788020 34 H 2.965861 3.099623 4.347835 4.738505 6.080127 35 H 4.882070 5.318203 6.780136 6.366884 7.077231 36 H 1.084846 2.122314 4.471730 3.899890 4.927739 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853568 2.728393 2.737251 2.159563 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719562 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206920 7.346633 43 H 3.051539 4.062905 6.029328 6.066405 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654644 12.787390 11.411862 33 H 11.073930 12.193845 12.177024 11.026340 9.779116 34 H 6.997243 8.275415 8.737822 8.029921 6.705453 35 H 8.162117 9.020697 8.931274 7.955782 6.972162 36 H 6.257555 7.314511 7.289796 6.190094 4.902507 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624316 9.729924 9.737915 8.631983 7.368878 43 H 8.451759 9.652881 9.877449 8.943530 7.634841 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464035 4.163096 0.000000 34 H 10.130253 5.620927 6.059278 0.000000 35 H 10.053588 8.144778 6.989113 4.186854 0.000000 36 H 8.603520 6.919806 4.897448 3.974545 5.127155 37 H 6.632545 9.730290 9.760056 5.053163 7.592925 38 H 4.580538 11.775566 11.293626 6.878035 8.504246 39 H 2.671745 14.059967 13.175707 9.049523 9.917656 40 H 2.673083 13.269105 11.201516 8.647801 8.139711 41 H 4.596757 10.792083 8.889414 6.311540 6.322099 42 H 11.039106 5.196736 2.577365 4.781785 6.217929 43 H 11.230186 4.791360 3.556573 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621716 2.248051 0.000000 39 H 8.318562 4.700132 2.453234 0.000000 40 H 6.499438 6.335959 4.949131 4.294179 0.000000 41 H 4.083138 4.785243 4.287364 4.948672 2.478736 42 H 2.504246 7.485123 8.874391 10.706400 8.879200 43 H 3.185298 6.905717 8.515483 10.536015 9.359239 41 42 43 41 H 0.000000 42 H 6.531317 0.000000 43 H 6.982091 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572314708 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1337. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2401 2007. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1337. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2478 2421. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 1 cycles NFock= 1 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 -0.000000695 0.000000100 -0.000000245 2 9 0.000000371 0.000001446 -0.000000149 3 9 0.000001134 -0.000000255 0.000000207 4 8 -0.000000483 -0.000000104 -0.000000106 5 1 -0.000000518 -0.000000114 -0.000000148 6 7 0.000000295 -0.000000453 0.000000201 7 7 -0.000000195 -0.000000315 0.000000065 8 7 0.000000208 -0.000000650 0.000000214 9 7 -0.000000252 -0.000000094 -0.000000165 10 7 -0.000000322 0.000000061 -0.000000100 11 6 -0.000000145 -0.000000246 0.000000045 12 6 0.000000606 -0.000000740 0.000000327 13 6 0.000000151 -0.000000755 0.000000144 14 6 -0.000000031 -0.000000300 0.000000111 15 6 0.000000304 0.000000024 0.000000133 16 6 0.000000077 0.000000673 -0.000000102 17 6 0.000000576 0.000001049 -0.000000105 18 6 0.000000926 0.000000791 0.000000073 19 6 0.000000910 0.000000626 0.000000102 20 6 0.000000756 0.000000006 0.000000374 21 6 0.000000064 -0.000000246 0.000000020 22 6 -0.000000223 -0.000000020 0.000000032 23 6 -0.000000801 0.000000120 -0.000000272 24 6 -0.000000436 0.000000091 -0.000000173 25 6 -0.000000365 0.000000035 -0.000000100 26 6 -0.000000663 0.000000138 -0.000000198 27 6 -0.000000658 0.000000207 -0.000000213 28 6 -0.000000273 0.000000039 -0.000000096 29 6 0.000000005 -0.000000092 0.000000054 30 6 0.000000008 -0.000000063 0.000000032 31 6 -0.000000015 -0.000000005 -0.000000064 32 1 -0.000000240 -0.000000142 -0.000000025 33 1 0.000000839 -0.000000795 0.000000440 34 1 -0.000000194 0.000000693 -0.000000178 35 1 0.000001224 0.000001121 0.000000022 36 1 0.000000309 -0.000000476 0.000000191 37 1 -0.000001165 0.000000295 -0.000000402 38 1 -0.000001030 0.000000260 -0.000000369 39 1 -0.000000923 0.000000273 -0.000000343 40 1 0.000000373 -0.000000198 0.000000151 41 1 0.000000268 -0.000000196 0.000000123 42 1 0.000000418 -0.000000822 0.000000330 43 1 -0.000000197 -0.000000966 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001446 RMS 0.000000458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000709 RMS 0.000000163 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 88 DE= 3.27D-11 DEPred=-1.29D-12 R=-2.54D+01 Trust test=-2.54D+01 RLast= 8.19D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00061 0.00123 0.00272 0.00679 0.01179 Eigenvalues --- 0.01409 0.01552 0.01570 0.01630 0.01834 Eigenvalues --- 0.01910 0.01966 0.02014 0.02108 0.02113 Eigenvalues --- 0.02132 0.02171 0.02191 0.02204 0.02225 Eigenvalues --- 0.02233 0.02246 0.02360 0.02422 0.02485 Eigenvalues --- 0.02508 0.02544 0.02584 0.02610 0.02811 Eigenvalues --- 0.03626 0.03955 0.04445 0.05151 0.05689 Eigenvalues --- 0.05831 0.05959 0.06555 0.06632 0.07456 Eigenvalues --- 0.08257 0.09075 0.09296 0.10615 0.12741 Eigenvalues --- 0.13097 0.14274 0.15837 0.15986 0.15998 Eigenvalues --- 0.16001 0.16010 0.16022 0.16030 0.16105 Eigenvalues --- 0.17206 0.18023 0.19096 0.19777 0.20938 Eigenvalues --- 0.21991 0.22383 0.22742 0.22993 0.23812 Eigenvalues --- 0.23926 0.24280 0.24505 0.24790 0.25043 Eigenvalues --- 0.25505 0.25819 0.26003 0.26806 0.28279 Eigenvalues --- 0.28965 0.29729 0.30897 0.31808 0.32735 Eigenvalues --- 0.33410 0.34158 0.34387 0.35040 0.35142 Eigenvalues --- 0.35216 0.35350 0.35375 0.35452 0.35474 Eigenvalues --- 0.35509 0.35632 0.35670 0.35744 0.35888 Eigenvalues --- 0.36129 0.36281 0.36720 0.41743 0.42705 Eigenvalues --- 0.43031 0.43399 0.45723 0.46130 0.46732 Eigenvalues --- 0.46969 0.48400 0.48679 0.49553 0.49694 Eigenvalues --- 0.50556 0.51614 0.51848 0.53374 0.54471 Eigenvalues --- 0.54857 0.56380 0.58469 0.59132 0.61856 Eigenvalues --- 0.64904 0.67947 1.33544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-5.77331714D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15246 0.84754 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 -0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 -0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 -0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 0.00000 0.00000 2.74604 R13 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-0.00000 -0.00000 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.881916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681401 5.296123 7.291151 2 9 0 -1.137528 7.905036 3.756169 3 9 0 3.818376 9.714334 3.895165 4 8 0 3.133395 5.687216 4.876691 5 1 0 3.391137 5.429056 3.965707 6 7 0 5.358877 7.366263 0.981239 7 7 0 4.540782 5.973091 2.545029 8 7 0 5.011675 7.104854 3.122670 9 7 0 2.004558 7.550149 8.468186 10 7 0 -0.402287 9.353929 15.460013 11 6 0 4.769116 6.181546 1.262300 12 6 0 5.489054 7.920789 2.171425 13 6 0 4.924415 7.275523 4.563112 14 6 0 3.515681 7.001720 5.052187 15 6 0 2.372623 8.051833 4.905985 16 6 0 1.032759 7.532446 4.538656 17 6 0 0.076651 8.366370 4.096399 18 6 0 0.271849 9.799007 4.214837 19 6 0 1.548667 10.216416 4.189306 20 6 0 2.585999 9.405631 4.365761 21 6 0 3.013411 7.630602 6.283470 22 6 0 2.262711 6.939583 7.351499 23 6 0 1.047667 5.495991 8.873053 24 6 0 1.313261 6.747712 9.348479 25 6 0 0.937740 7.291091 10.666802 26 6 0 0.270484 6.511189 11.617379 27 6 0 -0.076388 7.036769 12.849104 28 6 0 0.242465 8.363442 13.153799 29 6 0 0.909714 9.151789 12.212980 30 6 0 1.251815 8.616342 10.983070 31 6 0 -0.114421 8.912083 14.430039 32 1 0 4.500537 5.453299 0.510655 33 1 0 5.907937 8.892232 2.387978 34 1 0 0.829462 6.475488 4.642619 35 1 0 -0.577636 10.416250 4.500439 36 1 0 3.614132 8.436791 6.691006 37 1 0 0.524805 4.685877 9.358430 38 1 0 0.017932 5.479835 11.399614 39 1 0 -0.593062 6.424990 13.579459 40 1 0 1.156585 10.180319 12.449763 41 1 0 1.768544 9.220233 10.247975 42 1 0 5.254263 8.281103 4.805010 43 1 0 5.585841 6.551656 5.046389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220047 0.000000 3 F 5.968247 5.277676 0.000000 4 O 2.844444 4.941162 4.201222 0.000000 5 H 3.741583 5.165578 4.307100 0.981309 0.000000 6 N 7.591067 7.084758 4.046917 4.790251 4.065934 7 N 5.582116 6.119026 4.042478 2.738450 1.906826 8 N 5.633691 6.233322 2.971547 2.934999 2.478942 9 N 2.563294 5.674659 5.374585 4.200432 5.166619 10 N 9.356166 11.816083 12.316233 11.745320 12.724534 11 C 6.831179 6.639145 4.507380 3.997970 3.126256 12 C 6.899180 6.813461 2.996539 4.225688 3.718795 13 C 4.677324 6.147731 2.759941 2.414290 2.473312 14 C 3.359554 4.914062 2.964557 1.380167 1.915521 15 C 3.709548 3.696591 2.424019 2.484159 2.966556 16 C 3.605289 2.336933 3.596439 2.816347 3.211614 17 C 4.712546 1.342690 3.982211 4.138889 4.430656 18 C 5.632630 2.404963 3.561912 5.053051 5.374803 19 C 5.817933 3.570116 2.343115 4.847423 5.134540 20 C 5.124867 4.060547 1.354810 3.793059 4.076940 21 C 2.870447 4.867531 3.270154 2.402118 3.218929 22 C 1.744284 5.041837 4.697401 2.907093 3.875387 23 C 1.715803 6.063092 7.088767 4.511956 5.438601 24 C 2.544649 6.214475 6.694407 4.943120 5.918670 25 C 3.990984 7.241582 7.747596 6.396773 7.375026 26 C 4.709917 8.107030 9.081865 7.369672 8.334121 27 C 6.083626 9.195725 10.124800 8.699619 9.670740 28 C 6.771235 9.509467 10.016704 9.166798 10.146220 29 C 6.299688 8.789951 8.829656 8.412441 9.382628 30 C 4.983840 7.644802 7.617822 7.029081 7.998679 31 C 8.201456 10.769977 11.273601 10.593137 11.572496 32 H 7.344887 6.952134 5.484220 4.581055 3.628877 33 H 7.405181 7.244659 2.704390 4.915679 4.562576 34 H 3.021825 2.588137 4.470170 2.446277 2.848756 35 H 6.253561 2.678359 4.492657 6.023045 6.396030 36 H 3.736230 5.610197 3.080676 3.329115 4.064904 37 H 2.446172 6.671707 8.122823 5.281421 6.152205 38 H 4.436253 8.101786 9.417596 7.231711 8.163581 39 H 6.781617 9.949070 11.138497 9.495734 10.454183 40 H 7.123348 9.274613 8.971256 9.024809 9.977321 41 H 4.914167 7.233155 6.693590 6.572345 7.514833 42 H 5.277911 6.488180 2.223452 3.351337 3.508537 43 H 4.675465 6.978538 3.801550 2.605867 2.691622 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633501 6.149438 0.000000 10 N 15.709128 14.235898 13.659406 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838409 15.439640 12 C 1.319465 2.198255 1.341084 7.206129 14.606449 13 C 3.609266 2.432316 1.453140 4.883707 12.305932 14 C 4.483624 2.897369 2.443701 3.775357 11.366890 15 C 4.979091 3.820497 3.322887 3.616135 10.990135 16 C 5.603403 4.325778 4.244953 4.047951 11.164819 17 C 6.213400 5.297452 5.185945 4.847222 11.416496 18 C 6.500174 5.970735 5.560328 5.113769 11.274153 19 C 5.738708 5.446301 4.776186 5.062176 11.470786 20 C 4.827303 4.349548 3.566896 4.539910 11.489776 21 C 5.803855 4.365334 3.776259 2.407746 9.942122 22 C 7.095668 5.406095 5.046495 1.298624 8.870134 23 C 9.185052 7.243850 7.167197 2.301982 7.770076 24 C 9.314522 7.569931 7.250277 1.377212 6.861947 25 C 10.647170 8.982329 8.575871 2.457462 5.387564 26 C 11.821606 10.041540 9.746354 3.742174 4.826969 27 C 13.057445 11.341235 10.977092 4.877123 3.506036 28 C 13.241723 11.693387 11.178236 5.071625 2.591407 29 C 12.212090 10.805464 10.180853 4.217513 3.507910 30 C 10.884267 9.434225 8.843474 2.833377 4.829401 31 C 14.601944 13.098170 12.545898 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599361 16.209130 33 H 2.146849 3.227252 2.130206 7.348911 14.522747 34 H 5.891925 4.292573 4.494135 4.143756 11.261378 35 H 7.545156 7.054324 6.641083 5.534011 11.012335 36 H 6.065608 4.910969 4.057118 2.556410 9.688562 37 H 10.036436 8.012953 8.054077 3.344586 7.738186 38 H 11.858618 9.955056 9.802345 4.101969 5.627791 39 H 13.965196 12.178637 11.883591 5.842835 3.485909 40 H 12.534162 11.280838 10.550587 4.846629 3.489213 41 H 10.109406 8.807077 8.109421 2.452046 5.647630 42 H 3.933077 3.308093 2.067046 4.951135 12.111012 43 H 4.152172 2.771946 2.082400 5.052849 12.335071 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075173 3.610773 1.516144 0.000000 15 C 4.745271 4.148148 2.689212 1.559069 0.000000 16 C 5.149738 5.060944 3.900204 2.590422 1.483216 17 C 5.901254 5.761786 4.990850 3.821352 2.454761 18 C 6.482971 5.909523 5.304304 4.364450 2.818432 19 C 5.934546 4.986822 4.492689 3.866262 2.424448 20 C 4.979176 3.930342 3.169305 2.667261 1.473139 21 C 5.513113 4.808527 2.595698 1.470995 1.576549 22 C 6.628351 6.181037 3.869447 2.619280 2.688814 23 C 8.499573 8.397463 6.063951 4.791381 4.901578 24 C 8.811911 8.385909 6.018202 4.834594 4.749604 25 C 10.215439 9.658282 7.290326 6.184934 5.985368 26 C 11.294867 10.883312 8.485632 7.339868 7.199679 27 C 12.588262 12.073461 9.681048 8.584643 8.373837 28 C 12.909647 12.179292 9.843989 8.843322 8.524148 29 C 11.984771 11.104888 8.840740 7.917753 7.532740 30 C 10.620405 9.802197 7.516757 6.550378 6.205307 31 C 14.307136 13.515000 11.199306 10.235782 9.880943 32 H 1.080485 3.134299 4.463472 4.898272 5.531666 33 H 3.148315 1.079842 2.883101 4.049066 4.420981 34 H 5.199407 5.468774 4.173130 2.767750 2.221615 35 H 7.550233 6.961060 6.335666 5.358982 3.802494 36 H 5.990908 4.920183 2.755597 2.180561 2.208130 37 H 9.262749 9.314583 7.004135 5.731683 5.879486 38 H 11.217454 11.002313 8.604407 7.405417 7.370682 39 H 13.435945 13.014330 10.604738 9.483077 9.309729 40 H 12.417726 11.380685 9.210518 8.390051 7.932073 41 H 9.948840 8.986735 6.786684 5.913586 5.501538 42 H 4.146601 2.668468 1.085590 2.172690 2.892509 43 H 3.888875 3.185798 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729368 2.352194 1.328370 0.000000 21 C 2.641399 3.734861 4.061697 3.635577 2.647832 22 C 3.126716 4.172560 4.688122 4.609442 3.885941 23 C 4.788984 5.656711 6.388805 6.668650 6.161772 24 C 4.881484 5.633259 6.062114 6.221285 5.788945 25 C 6.133633 6.713263 6.954201 7.133632 6.847712 26 C 7.192520 7.748833 8.099839 8.398733 8.144039 27 C 8.398776 8.854440 9.072034 9.367126 9.201463 28 C 8.691133 9.058918 9.053549 9.246718 9.154667 29 C 7.844275 8.196936 8.049600 8.119177 8.028276 30 C 6.538599 6.990689 6.940318 6.985956 6.796455 31 C 10.052805 10.349804 10.260907 10.456565 10.431949 32 H 5.707288 6.396430 7.105487 6.703230 5.843648 33 H 5.499254 6.099109 5.993759 4.899131 3.900061 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387564 4.376975 3.700232 2.720749 37 H 5.620604 6.437068 7.257041 7.639044 7.172960 38 H 7.232968 7.853183 8.386939 8.761671 8.454699 39 H 9.252344 9.702881 9.991407 10.350694 10.192295 40 H 8.343391 8.615994 8.291090 8.269835 8.245875 41 H 5.998860 6.436884 6.242903 6.143955 5.941637 42 H 4.295640 5.226573 5.241831 4.225632 2.928674 43 H 4.685114 5.877656 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477073 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280594 5.975323 4.409816 3.777440 2.419830 28 C 7.444234 6.306778 5.214922 4.270556 2.796158 29 C 6.472916 5.509851 4.953686 3.761356 2.419432 30 C 5.114796 4.125740 3.772325 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704825 4.230439 32 H 6.346463 7.349426 9.047312 9.483743 10.918715 33 H 5.014464 6.460422 8.787086 8.611538 9.788025 34 H 2.965858 3.099616 4.347828 4.738491 6.080108 35 H 4.882074 5.318207 6.780141 6.366880 7.077218 36 H 1.084846 2.122314 4.471731 3.899892 4.927743 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853569 2.728392 2.737251 2.159563 39 H 8.227491 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151345 6.480839 6.206923 7.346639 43 H 3.051540 4.062907 6.029329 6.066413 7.330802 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931966 13.254922 13.654640 12.787387 11.411858 33 H 11.073937 12.193853 12.177031 11.026344 9.779120 34 H 6.997215 8.275385 8.737799 8.029907 6.705442 35 H 8.162086 9.020662 8.931250 7.955775 6.972163 36 H 6.257561 7.314517 7.289801 6.190096 4.902508 37 H 2.915355 4.251227 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624327 9.729936 9.737925 8.631988 7.368880 43 H 8.451779 9.652903 9.877466 8.943539 7.634847 31 32 33 34 35 31 C 0.000000 32 H 15.066861 0.000000 33 H 13.464042 4.163096 0.000000 34 H 10.130228 5.620924 6.059287 0.000000 35 H 10.053559 8.144759 6.989119 4.186854 0.000000 36 H 8.603525 6.919804 4.897450 3.974542 5.127160 37 H 6.632545 9.730288 9.760058 5.053157 7.592933 38 H 4.580538 11.775563 11.293635 6.878000 8.504205 39 H 2.671744 14.059964 13.175717 9.049488 9.917610 40 H 2.673083 13.269101 11.201519 8.647791 8.139714 41 H 4.596757 10.792080 8.889416 6.311539 6.322119 42 H 11.039117 5.196735 2.577365 4.781786 6.217931 43 H 11.230205 4.791363 3.556570 4.774094 7.295314 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621724 2.248048 0.000000 39 H 8.318570 4.700131 2.453234 0.000000 40 H 6.499439 6.335960 4.949131 4.294179 0.000000 41 H 4.083137 4.785244 4.287364 4.948672 2.478736 42 H 2.504246 7.485122 8.874405 10.706415 8.879203 43 H 3.185300 6.905716 8.515508 10.536042 9.359245 41 42 43 41 H 0.000000 42 H 6.531315 0.000000 43 H 6.982089 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185747 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3577096122 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000038 -0.000024 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1688 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1772 1239. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000854 0.000000079 -0.000000266 2 9 0.000000266 0.000001365 -0.000000287 3 9 0.000000947 -0.000000255 0.000000344 4 8 -0.000000491 -0.000000163 -0.000000167 5 1 -0.000000482 -0.000000091 -0.000000011 6 7 0.000000467 -0.000000448 0.000000229 7 7 -0.000000169 -0.000000422 -0.000000008 8 7 0.000000209 -0.000000498 0.000000125 9 7 -0.000000154 -0.000000111 0.000000066 10 7 -0.000000003 -0.000000066 -0.000000160 11 6 -0.000000025 -0.000000423 0.000000135 12 6 0.000000408 -0.000000608 0.000000336 13 6 0.000000021 -0.000000700 0.000000202 14 6 -0.000000085 -0.000000081 0.000000053 15 6 0.000000310 -0.000000019 -0.000000107 16 6 0.000000144 0.000000674 -0.000000093 17 6 0.000000608 0.000000943 -0.000000023 18 6 0.000000922 0.000000867 0.000000038 19 6 0.000001149 0.000000582 0.000000191 20 6 0.000000809 0.000000025 0.000000314 21 6 0.000000150 -0.000000284 0.000000181 22 6 -0.000000287 -0.000000057 -0.000000115 23 6 -0.000000877 0.000000261 -0.000000356 24 6 -0.000000441 0.000000042 -0.000000109 25 6 -0.000000431 0.000000070 -0.000000122 26 6 -0.000000647 0.000000179 -0.000000352 27 6 -0.000000667 0.000000004 -0.000000231 28 6 -0.000000216 -0.000000056 -0.000000169 29 6 0.000000149 0.000000057 -0.000000079 30 6 -0.000000075 -0.000000197 -0.000000062 31 6 -0.000000321 0.000000239 0.000000322 32 1 -0.000000168 -0.000000165 -0.000000027 33 1 0.000000778 -0.000000831 0.000000436 34 1 -0.000000167 0.000000677 -0.000000246 35 1 0.000001135 0.000001158 0.000000068 36 1 0.000000310 -0.000000457 0.000000189 37 1 -0.000001158 0.000000316 -0.000000428 38 1 -0.000001022 0.000000276 -0.000000336 39 1 -0.000000888 0.000000255 -0.000000279 40 1 0.000000388 -0.000000169 0.000000190 41 1 0.000000240 -0.000000168 0.000000124 42 1 0.000000400 -0.000000829 0.000000326 43 1 -0.000000183 -0.000000971 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001365 RMS 0.000000458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000078 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 89 DE= -1.82D-11 DEPred=-1.88D-11 R= 9.67D-01 Trust test= 9.67D-01 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00086 0.00145 0.00339 0.00684 0.01066 Eigenvalues --- 0.01324 0.01542 0.01613 0.01681 0.01837 Eigenvalues --- 0.01915 0.01977 0.01986 0.02105 0.02113 Eigenvalues --- 0.02143 0.02172 0.02201 0.02220 0.02233 Eigenvalues --- 0.02239 0.02246 0.02341 0.02400 0.02476 Eigenvalues --- 0.02497 0.02544 0.02580 0.02621 0.02778 Eigenvalues --- 0.03287 0.03724 0.04434 0.05021 0.05714 Eigenvalues --- 0.05858 0.05914 0.06598 0.06661 0.07447 Eigenvalues --- 0.08116 0.08571 0.09292 0.10575 0.12324 Eigenvalues --- 0.13058 0.13650 0.15773 0.15908 0.15993 Eigenvalues --- 0.15999 0.16002 0.16012 0.16032 0.16094 Eigenvalues --- 0.16717 0.17898 0.18942 0.19699 0.21061 Eigenvalues --- 0.21985 0.22277 0.22840 0.22926 0.23737 Eigenvalues --- 0.23919 0.24283 0.24381 0.24564 0.25007 Eigenvalues --- 0.25165 0.25555 0.25862 0.26837 0.28191 Eigenvalues --- 0.28647 0.29669 0.30778 0.31772 0.32715 Eigenvalues --- 0.33243 0.33705 0.34384 0.34999 0.35092 Eigenvalues --- 0.35136 0.35345 0.35377 0.35442 0.35471 Eigenvalues --- 0.35492 0.35630 0.35636 0.35758 0.35880 Eigenvalues --- 0.36133 0.36258 0.36632 0.41614 0.41913 Eigenvalues --- 0.42749 0.43358 0.43969 0.46130 0.46721 Eigenvalues --- 0.46908 0.48384 0.48736 0.49155 0.49673 Eigenvalues --- 0.50434 0.51430 0.51702 0.53398 0.53690 Eigenvalues --- 0.54696 0.56432 0.56936 0.59055 0.60605 Eigenvalues --- 0.64912 0.68170 1.33397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.41038859D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.64718386D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00014500 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 3.29622 0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 0.00000 -0.00000 -0.00000 2.60813 R7 2.55663 0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 0.00000 0.00000 -0.00000 -0.00000 2.04182 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R20 2.06580 0.00000 0.00000 -0.00000 -0.00000 2.06580 R21 2.94621 -0.00000 0.00000 0.00001 0.00001 2.94622 R22 2.77978 -0.00000 0.00000 0.00000 0.00000 2.77978 R23 2.80287 -0.00000 0.00000 0.00000 0.00000 2.80287 R24 2.78383 -0.00000 0.00000 0.00000 0.00000 2.78383 R25 2.97925 0.00000 0.00000 -0.00001 -0.00001 2.97924 R26 2.53897 -0.00000 0.00000 0.00000 0.00000 2.53897 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74146 0.00000 0.00000 0.00000 0.00000 2.74146 R29 2.53896 0.00000 0.00000 -0.00000 -0.00000 2.53895 R30 2.05640 0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51025 0.00000 0.00000 -0.00000 -0.00000 2.51025 R32 2.79126 -0.00000 0.00000 0.00000 0.00000 2.79127 R33 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R34 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78647 -0.00000 0.00000 -0.00000 -0.00000 2.78647 R37 2.64364 -0.00000 0.00000 0.00000 0.00000 2.64364 R38 2.64221 -0.00000 0.00000 0.00000 0.00000 2.64221 R39 2.61418 0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R41 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R44 2.71040 0.00000 0.00000 0.00000 0.00000 2.71040 R45 2.61604 0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R47 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A1 1.55224 -0.00000 0.00000 0.00000 0.00000 1.55224 A2 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A3 1.79634 0.00000 0.00000 0.00000 0.00000 1.79634 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.90655 0.00000 0.00000 -0.00000 -0.00000 1.90655 A6 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A7 2.28238 0.00000 0.00000 -0.00000 -0.00000 2.28237 A8 1.95571 0.00000 0.00000 -0.00000 -0.00000 1.95571 A9 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A10 2.15801 -0.00000 0.00000 0.00000 0.00000 2.15802 A11 2.12562 0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 -0.00000 0.00000 -0.00000 -0.00000 1.92730 A13 2.21085 0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 -0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 -0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87548 A20 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A22 2.01142 0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 0.00000 0.00000 0.00000 0.00000 2.00319 A24 2.12862 -0.00000 0.00000 0.00000 0.00000 2.12862 A25 2.10606 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D59 -0.19970 0.00000 0.00000 -0.00001 -0.00001 -0.19971 D60 -2.55695 0.00000 0.00000 -0.00001 -0.00001 -2.55696 D61 2.31914 0.00000 0.00000 0.00001 0.00001 2.31915 D62 -0.03810 0.00000 0.00000 0.00001 0.00001 -0.03810 D63 3.13673 -0.00000 0.00000 -0.00000 -0.00000 3.13673 D64 -0.20039 -0.00000 0.00000 -0.00000 -0.00000 -0.20040 D65 -0.01837 -0.00000 0.00000 -0.00000 -0.00000 -0.01837 D66 2.92769 0.00000 0.00000 -0.00000 -0.00000 2.92769 D67 -2.83343 0.00000 0.00000 -0.00000 -0.00000 -2.83343 D68 0.50560 0.00000 0.00000 0.00000 0.00000 0.50560 D69 0.49955 -0.00000 0.00000 -0.00000 -0.00000 0.49955 D70 -2.44461 0.00000 0.00000 0.00000 0.00000 -2.44461 D71 -0.27234 0.00000 0.00000 0.00000 0.00000 -0.27233 D72 2.65769 0.00000 0.00000 -0.00000 -0.00000 2.65769 D73 2.73577 0.00000 0.00000 -0.00001 -0.00001 2.73576 D74 -0.24569 -0.00000 0.00000 -0.00000 -0.00000 -0.24569 D75 -0.11879 0.00000 0.00000 0.00002 0.00002 -0.11876 D76 2.99785 -0.00000 0.00000 0.00001 0.00001 2.99787 D77 1.21498 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-0.00093 D96 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D97 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14137 D99 3.13839 -0.00000 0.00000 -0.00002 -0.00002 3.13837 D100 -0.00201 -0.00000 0.00000 -0.00001 -0.00001 -0.00202 D101 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D103 3.14044 -0.00000 0.00000 -0.00001 -0.00001 3.14043 D104 -0.00037 0.00000 0.00000 -0.00001 -0.00001 -0.00038 D105 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -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 0.000827 0.000006 NO RMS Displacement 0.000145 0.000004 NO Predicted change in Energy=-1.274327D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681370 5.296123 7.291140 2 9 0 -1.137507 7.905181 3.756168 3 9 0 3.818455 9.714313 3.895184 4 8 0 3.133336 5.687214 4.876666 5 1 0 3.391072 5.429059 3.965677 6 7 0 5.358882 7.366227 0.981243 7 7 0 4.540733 5.973068 2.545015 8 7 0 5.011672 7.104804 3.122670 9 7 0 2.004554 7.550139 8.468187 10 7 0 -0.402334 9.353926 15.459999 11 6 0 4.769074 6.181530 1.262287 12 6 0 5.489083 7.920733 2.171435 13 6 0 4.924411 7.275462 4.563114 14 6 0 3.515668 7.001700 5.052184 15 6 0 2.372643 8.051860 4.906005 16 6 0 1.032763 7.532519 4.538669 17 6 0 0.076685 8.366474 4.096404 18 6 0 0.271928 9.799106 4.214843 19 6 0 1.548761 10.216465 4.189323 20 6 0 2.586068 9.405652 4.365781 21 6 0 3.013420 7.630586 6.283475 22 6 0 2.262700 6.939576 7.351497 23 6 0 1.047639 5.495990 8.873044 24 6 0 1.313252 6.747704 9.348478 25 6 0 0.937735 7.291081 10.666802 26 6 0 0.270712 6.511097 11.617477 27 6 0 -0.076171 7.036678 12.849197 28 6 0 0.242440 8.363433 13.153792 29 6 0 0.909462 9.151858 12.212879 30 6 0 1.251576 8.616410 10.982973 31 6 0 -0.114458 8.912075 14.430030 32 1 0 4.500466 5.453304 0.510634 33 1 0 5.908007 8.892155 2.387998 34 1 0 0.829427 6.475568 4.642633 35 1 0 -0.577537 10.416377 4.500441 36 1 0 3.614175 8.436743 6.691023 37 1 0 0.524749 4.685887 9.358410 38 1 0 0.018368 5.479674 11.399796 39 1 0 -0.592661 6.424835 13.579630 40 1 0 1.156147 10.180451 12.449585 41 1 0 1.768132 9.220361 10.247806 42 1 0 5.254293 8.281029 4.805022 43 1 0 5.585811 6.551569 5.046387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220084 0.000000 3 F 5.968254 5.277674 0.000000 4 O 2.844441 4.941153 4.201216 0.000000 5 H 3.741585 5.165569 4.307090 0.981312 0.000000 6 N 7.591062 7.084755 4.046909 4.790246 4.065925 7 N 5.582107 6.119017 4.042469 2.738444 1.906816 8 N 5.633683 6.233324 2.971545 2.934997 2.478937 9 N 2.563294 5.674657 5.374593 4.200436 5.166624 10 N 9.356166 11.816048 12.316245 11.745325 12.724541 11 C 6.831174 6.639136 4.507369 3.997965 3.126247 12 C 6.899176 6.813466 2.996537 4.225686 3.718789 13 C 4.677310 6.147728 2.759939 2.414290 2.473310 14 C 3.359549 4.914058 2.964557 1.380165 1.915521 15 C 3.709558 3.696593 2.424021 2.484163 2.966564 16 C 3.605309 2.336933 3.596439 2.816345 3.211617 17 C 4.712580 1.342690 3.982210 4.138884 4.430650 18 C 5.632671 2.404962 3.561913 5.053051 5.374798 19 C 5.817957 3.570111 2.343115 4.847415 5.134529 20 C 5.124884 4.060549 1.354810 3.793057 4.076936 21 C 2.870447 4.867533 3.270158 2.402121 3.218933 22 C 1.744283 5.041844 4.697408 2.907096 3.875392 23 C 1.715804 6.063125 7.088778 4.511955 5.438604 24 C 2.544648 6.214491 6.694417 4.943121 5.918674 25 C 3.990983 7.241589 7.747607 6.396775 7.375030 26 C 4.709916 8.107202 9.081899 7.369663 8.334116 27 C 6.083624 9.195864 10.124831 8.699612 9.670737 28 C 6.771233 9.509447 10.016716 9.166801 10.146226 29 C 6.299686 8.789780 8.829646 8.412454 9.382641 30 C 4.983840 7.644623 7.617809 7.029096 7.998693 31 C 8.201455 10.769948 11.273614 10.593142 11.572503 32 H 7.344881 6.952118 5.484206 4.581047 3.628866 33 H 7.405181 7.244673 2.704400 4.915680 4.562573 34 H 3.021835 2.588135 4.470171 2.446277 2.848767 35 H 6.253612 2.678360 4.492658 6.023048 6.396028 36 H 3.736224 5.610206 3.080687 3.329115 4.064905 37 H 2.446174 6.671736 8.122832 5.281422 6.152209 38 H 4.436250 8.102109 9.417644 7.231689 8.163566 39 H 6.781616 9.949305 11.138541 9.495721 10.454175 40 H 7.123347 9.274330 8.971229 9.024830 9.977340 41 H 4.914168 7.232828 6.693551 6.572371 7.514856 42 H 5.277900 6.488179 2.223452 3.351337 3.508536 43 H 4.675438 6.978534 3.801548 2.605867 2.691624 6 7 8 9 10 6 N 0.000000 7 N 2.248475 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206075 6.633501 6.149442 0.000000 10 N 15.709135 14.235903 13.659417 7.611320 0.000000 11 C 1.352909 1.319465 2.091008 7.838409 15.439643 12 C 1.319465 2.198255 1.341085 7.206134 14.606463 13 C 3.609266 2.432317 1.453141 4.883708 12.305946 14 C 4.483623 2.897368 2.443703 3.775358 11.366895 15 C 4.979103 3.820506 3.322901 3.616125 10.990117 16 C 5.603413 4.325783 4.244963 4.047938 11.164787 17 C 6.213399 5.297446 5.185949 4.847223 11.416471 18 C 6.500167 5.970728 5.560331 5.113784 11.274145 19 C 5.738698 5.446290 4.776184 5.062186 11.470784 20 C 4.827302 4.349545 3.566900 4.539915 11.489773 21 C 5.803856 4.365334 3.776261 2.407748 9.942126 22 C 7.095669 5.406093 5.046496 1.298624 8.870135 23 C 9.185049 7.243844 7.167193 2.301983 7.770074 24 C 9.314521 7.569928 7.250277 1.377212 6.861947 25 C 10.647171 8.982327 8.575873 2.457463 5.387564 26 C 11.821598 10.041520 9.746329 3.742171 4.826970 27 C 13.057440 11.341219 10.977073 4.877121 3.506038 28 C 13.241728 11.693389 11.178244 5.071626 2.591408 29 C 12.212103 10.805482 10.180887 4.217517 3.507909 30 C 10.884278 9.434243 8.843508 2.833382 4.829401 31 C 14.601951 13.098174 12.545909 6.472144 1.157126 32 H 2.148866 2.100115 3.132334 8.599357 16.209127 33 H 2.146848 3.227253 2.130207 7.348922 14.522770 34 H 5.891944 4.292587 4.494151 4.143729 11.261331 35 H 7.545147 7.054317 6.641086 5.534034 11.012330 36 H 6.065608 4.910967 4.057118 2.556415 9.688575 37 H 10.036433 8.012947 8.054073 3.344586 7.738181 38 H 11.858601 9.955017 9.802293 4.101961 5.627794 39 H 13.965186 12.178611 11.883556 5.842831 3.485912 40 H 12.534182 11.280869 10.550641 4.846634 3.489211 41 H 10.109426 8.807112 8.109482 2.452057 5.647629 42 H 3.933076 3.308093 2.067045 4.951140 12.111031 43 H 4.152176 2.771952 2.082401 5.052846 12.335087 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480844 2.540739 0.000000 14 C 4.075172 3.610776 1.516144 0.000000 15 C 4.745281 4.148163 2.689217 1.559073 0.000000 16 C 5.149745 5.060957 3.900205 2.590421 1.483216 17 C 5.901247 5.761791 4.990849 3.821351 2.454763 18 C 6.482960 5.909527 5.304307 4.364455 2.818435 19 C 5.934531 4.986822 4.492687 3.866260 2.424444 20 C 4.979172 3.930347 3.169305 2.667262 1.473141 21 C 5.513113 4.808530 2.595697 1.470996 1.576543 22 C 6.628350 6.181040 3.869445 2.619280 2.688810 23 C 8.499569 8.397462 6.063942 4.791378 4.901583 24 C 8.811909 8.385911 6.018198 4.834593 4.749600 25 C 10.215438 9.658286 7.290325 6.184935 5.985360 26 C 11.294859 10.883298 8.485588 7.339857 7.199717 27 C 12.588256 12.073451 9.681013 8.584635 8.373864 28 C 12.909648 12.179303 9.843998 8.843325 8.524133 29 C 11.984778 11.104917 8.840791 7.917767 7.532682 30 C 10.620413 9.802225 7.516811 6.550394 6.205244 31 C 14.307139 13.515013 11.199318 10.235787 9.880926 32 H 1.080485 3.134299 4.463472 4.898268 5.531673 33 H 3.148314 1.079842 2.883104 4.049073 4.421001 34 H 5.199425 5.468794 4.173134 2.767749 2.221616 35 H 7.550220 6.961062 6.335669 5.358989 3.802497 36 H 5.990906 4.920186 2.755593 2.180561 2.208127 37 H 9.262746 9.314583 7.004127 5.731681 5.879490 38 H 11.217437 11.002278 8.604320 7.405393 7.370758 39 H 13.435935 13.014308 10.604678 9.483062 9.309780 40 H 12.417739 11.380730 9.210602 8.390074 7.931984 41 H 9.948854 8.986784 6.786785 5.913614 5.501425 42 H 4.146601 2.668467 1.085590 2.172692 2.892511 43 H 3.888882 3.185799 1.093172 2.118524 3.548947 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412706 1.450717 0.000000 19 C 2.755334 2.366032 1.343556 0.000000 20 C 2.439523 2.729369 2.352198 1.328368 0.000000 21 C 2.641394 3.734865 4.061711 3.635583 2.647836 22 C 3.126712 4.172569 4.688143 4.609453 3.885949 23 C 4.788996 5.656742 6.388848 6.668678 6.161789 24 C 4.881482 5.633275 6.062147 6.221306 5.788956 25 C 6.133624 6.713271 6.954227 7.133650 6.847721 26 C 7.192604 7.748974 8.100000 8.398847 8.144103 27 C 8.398838 8.854553 9.072170 9.367224 9.201517 28 C 8.691109 9.058905 9.053554 9.246724 9.154669 29 C 7.844167 8.196798 8.049470 8.119085 8.028223 30 C 6.538482 6.990541 6.940178 6.985855 6.796396 31 C 10.052776 10.349784 10.260905 10.456568 10.431949 32 H 5.707291 6.396417 7.105469 6.703210 5.843640 33 H 5.499273 6.099124 5.993773 4.899143 3.900075 34 H 1.081341 2.107252 3.397015 3.836305 3.427510 35 H 3.303205 2.189373 1.088201 2.158217 3.323868 36 H 3.480508 4.387576 4.376999 3.700250 2.720761 37 H 5.620614 6.437095 7.257080 7.639068 7.172974 38 H 7.233134 7.853441 8.387212 8.761861 8.454806 39 H 9.252456 9.703069 9.991619 10.350846 10.192379 40 H 8.343222 8.615763 8.290853 8.269666 8.245779 41 H 5.998652 6.436604 6.242614 6.143742 5.941513 42 H 4.295640 5.226573 5.241835 4.225632 2.928674 43 H 4.685113 5.877654 6.282938 5.519402 4.196125 21 22 23 24 25 21 C 0.000000 22 C 1.477074 0.000000 23 C 3.889302 2.423927 0.000000 24 C 3.614456 2.219504 1.365055 0.000000 25 C 4.861820 3.587525 2.540078 1.474534 0.000000 26 C 6.101416 4.727599 3.027535 2.508232 1.398955 27 C 7.280592 5.975321 4.409814 3.777439 2.419829 28 C 7.444237 6.306778 5.214919 4.270555 2.796157 29 C 6.472923 5.509853 4.953682 3.761356 2.419431 30 C 5.114804 4.125744 3.772322 2.483433 1.398198 31 C 8.819988 7.723164 6.625722 5.704825 4.230439 32 H 6.346460 7.349422 9.047306 9.483738 10.918710 33 H 5.014472 6.460430 8.787090 8.611546 9.788036 34 H 2.965847 3.099599 4.347823 4.738472 6.080082 35 H 4.882091 5.318234 6.780197 6.366923 7.077255 36 H 1.084846 2.122315 4.471728 3.899892 4.927747 37 H 4.931527 3.482425 1.079472 2.207470 2.944398 38 H 6.306623 4.853561 2.728394 2.737248 2.159562 39 H 8.227486 6.870784 5.070038 4.651816 3.402507 40 H 6.926196 6.141517 5.894709 4.628747 3.402129 41 H 4.449051 3.719568 4.034851 2.670158 2.141785 42 H 2.762320 4.151345 6.480832 6.206922 7.346642 43 H 3.051534 4.062899 6.029308 6.066400 7.330795 26 27 28 29 30 26 C 0.000000 27 C 1.383365 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781389 2.418752 1.397087 0.000000 30 C 2.407703 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434283 2.453909 3.719633 32 H 11.931962 13.254917 13.654636 12.787382 11.411854 33 H 11.073925 12.193846 12.177049 11.026386 9.779160 34 H 6.997276 8.275424 8.737758 8.029791 6.705320 35 H 8.162287 9.020835 8.931261 7.955619 6.971998 36 H 6.257539 7.314502 7.289811 6.190133 4.902548 37 H 2.915357 4.251225 5.292350 5.314216 4.314683 38 H 1.083926 2.129311 3.382718 3.865241 3.396124 39 H 2.145437 1.083810 2.153344 3.400152 3.866114 40 H 3.865302 3.400236 2.152283 1.083922 2.146225 41 H 3.385023 3.864863 3.392170 2.145581 1.082616 42 H 8.624284 9.729903 9.737938 8.632047 7.368942 43 H 8.451694 9.652834 9.877473 8.943620 7.634933 31 32 33 34 35 31 C 0.000000 32 H 15.066858 0.000000 33 H 13.464064 4.163096 0.000000 34 H 10.130183 5.620940 6.059310 0.000000 35 H 10.053561 8.144739 6.989131 4.186853 0.000000 36 H 8.603538 6.919800 4.897458 3.974535 5.127187 37 H 6.632539 9.730283 9.760062 5.053152 7.592985 38 H 4.580539 11.775557 11.293599 6.878144 8.504542 39 H 2.671745 14.059960 13.175696 9.049575 9.917878 40 H 2.673083 13.269097 11.201581 8.647624 8.139423 41 H 4.596757 10.792076 8.889481 6.311341 6.321774 42 H 11.039134 5.196734 2.577367 4.781787 6.217936 43 H 11.230218 4.791369 3.556570 4.774094 7.295317 36 37 38 39 40 36 H 0.000000 37 H 5.543322 0.000000 38 H 6.621678 2.248060 0.000000 39 H 8.318542 4.700132 2.453235 0.000000 40 H 6.499496 6.335949 4.949131 4.294179 0.000000 41 H 4.083214 4.785236 4.287365 4.948672 2.478735 42 H 2.504244 7.485117 8.874319 10.706356 8.879299 43 H 3.185288 6.905697 8.515349 10.535929 9.359382 41 42 43 41 H 0.000000 42 H 6.531429 0.000000 43 H 6.982255 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185749 0.0636834 0.0615256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3573205799 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000161 0.000126 -0.000084 Rot= 1.000000 -0.000003 0.000001 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2576 821. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2896 938. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 5 cycles NFock= 5 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 -0.000001194 -0.000000230 0.000000005 2 9 0.000000002 0.000001107 -0.000000361 3 9 0.000000855 -0.000000242 0.000000411 4 8 -0.000000240 -0.000001013 -0.000001509 5 1 -0.000000903 0.000000288 0.000001463 6 7 0.000001019 0.000000125 -0.000000679 7 7 -0.000000057 -0.000000167 -0.000000479 8 7 0.000000153 0.000000008 -0.000000226 9 7 -0.000000209 -0.000000181 -0.000000027 10 7 0.000000155 -0.000000474 -0.000000812 11 6 -0.000000680 -0.000001483 0.000001193 12 6 0.000000260 -0.000000966 0.000001171 13 6 0.000000216 -0.000000910 0.000000124 14 6 -0.000000347 0.000001449 0.000000245 15 6 0.000000734 -0.000000848 -0.000001615 16 6 -0.000000269 0.000001352 -0.000000041 17 6 0.000000703 0.000000920 0.000000184 18 6 0.000001043 0.000000217 0.000000318 19 6 0.000001464 0.000002145 -0.000000356 20 6 0.000000616 -0.000000790 0.000000873 21 6 0.000000323 -0.000000953 0.000001216 22 6 0.000000210 0.000000387 -0.000000345 23 6 -0.000000442 0.000000512 -0.000000770 24 6 -0.000000626 0.000000005 0.000000093 25 6 -0.000000365 0.000000379 -0.000000045 26 6 -0.000000398 0.000000161 -0.000000953 27 6 -0.000000906 0.000000696 0.000000539 28 6 -0.000000443 -0.000000470 0.000000149 29 6 0.000000181 0.000000584 0.000000551 30 6 -0.000000235 -0.000000998 -0.000000274 31 6 -0.000000302 0.000000542 0.000000278 32 1 -0.000000162 -0.000000115 -0.000000216 33 1 0.000000673 -0.000000685 0.000000643 34 1 -0.000000064 0.000000446 -0.000000356 35 1 0.000001171 0.000001147 0.000000099 36 1 0.000000261 -0.000000311 0.000000036 37 1 -0.000001226 0.000000182 -0.000000388 38 1 -0.000001143 0.000000212 -0.000000359 39 1 -0.000000909 0.000000328 -0.000000448 40 1 0.000000417 -0.000000397 0.000000159 41 1 0.000000413 -0.000000114 0.000000047 42 1 0.000000290 -0.000000788 0.000000419 43 1 -0.000000037 -0.000001056 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002145 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 0.000001680 RMS 0.000000248 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 90 DE= 1.36D-10 DEPred=-1.27D-10 R=-1.07D+00 Trust test=-1.07D+00 RLast= 4.83D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00052 0.00199 0.00295 0.00689 0.01082 Eigenvalues --- 0.01374 0.01561 0.01622 0.01673 0.01833 Eigenvalues --- 0.01910 0.01958 0.01989 0.02110 0.02113 Eigenvalues --- 0.02145 0.02172 0.02202 0.02219 0.02233 Eigenvalues --- 0.02236 0.02248 0.02355 0.02411 0.02481 Eigenvalues --- 0.02499 0.02544 0.02573 0.02621 0.02847 Eigenvalues --- 0.03208 0.03732 0.04438 0.05212 0.05714 Eigenvalues --- 0.05836 0.05920 0.06647 0.06654 0.07459 Eigenvalues --- 0.07964 0.08707 0.09293 0.10421 0.12285 Eigenvalues --- 0.12990 0.14286 0.15764 0.15882 0.15997 Eigenvalues --- 0.16000 0.16004 0.16011 0.16036 0.16099 Eigenvalues --- 0.16789 0.17891 0.18967 0.19760 0.21020 Eigenvalues --- 0.21939 0.22476 0.22798 0.22916 0.23848 Eigenvalues --- 0.23961 0.24258 0.24319 0.24565 0.25007 Eigenvalues --- 0.25233 0.25787 0.25924 0.26970 0.28211 Eigenvalues --- 0.29046 0.29717 0.30582 0.31802 0.32732 Eigenvalues --- 0.33199 0.34102 0.34375 0.35014 0.35135 Eigenvalues --- 0.35199 0.35330 0.35376 0.35442 0.35465 Eigenvalues --- 0.35487 0.35624 0.35641 0.35779 0.35892 Eigenvalues --- 0.36134 0.36259 0.36664 0.41270 0.42645 Eigenvalues --- 0.43021 0.43110 0.43678 0.46125 0.46583 Eigenvalues --- 0.46955 0.48423 0.48698 0.49107 0.49772 Eigenvalues --- 0.50468 0.51498 0.51723 0.53321 0.53909 Eigenvalues --- 0.54630 0.56416 0.57156 0.59088 0.60581 Eigenvalues --- 0.64871 0.67897 1.33239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-6.21293858D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54351 0.45649 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60813 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 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-0.00087 D109 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D110 3.14110 0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D112 0.00005 0.00000 -0.00000 0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000448 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-1.575041D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681342 5.296137 7.291129 2 9 0 -1.137518 7.905106 3.756136 3 9 0 3.818411 9.714330 3.895180 4 8 0 3.133364 5.687218 4.876682 5 1 0 3.391117 5.429053 3.965703 6 7 0 5.358892 7.366238 0.981253 7 7 0 4.540790 5.973067 2.545039 8 7 0 5.011680 7.104830 3.122681 9 7 0 2.004544 7.550147 8.468183 10 7 0 -0.402259 9.353911 15.460029 11 6 0 4.769130 6.181521 1.262310 12 6 0 5.489062 7.920766 2.171439 13 6 0 4.924409 7.275499 4.563123 14 6 0 3.515668 7.001715 5.052186 15 6 0 2.372626 8.051845 4.905980 16 6 0 1.032758 7.532479 4.538638 17 6 0 0.076665 8.366420 4.096379 18 6 0 0.271882 9.799054 4.214827 19 6 0 1.548707 10.216444 4.189309 20 6 0 2.586026 9.405643 4.365765 21 6 0 3.013398 7.630599 6.283468 22 6 0 2.262684 6.939586 7.351490 23 6 0 1.047616 5.496004 8.873035 24 6 0 1.313238 6.747714 9.348472 25 6 0 0.937732 7.291088 10.666801 26 6 0 0.270602 6.511142 11.617431 27 6 0 -0.076263 7.036719 12.849160 28 6 0 0.242475 8.363432 13.153806 29 6 0 0.909602 9.151821 12.212936 30 6 0 1.251695 8.616376 10.983022 31 6 0 -0.114402 8.912069 14.430052 32 1 0 4.500557 5.453274 0.510664 33 1 0 5.907943 8.892208 2.387994 34 1 0 0.829445 6.475523 4.642590 35 1 0 -0.577595 10.416307 4.500427 36 1 0 3.614128 8.436778 6.691011 37 1 0 0.524731 4.685899 9.358402 38 1 0 0.018151 5.479754 11.399708 39 1 0 -0.592837 6.424906 13.579557 40 1 0 1.156384 10.180380 12.449682 41 1 0 1.768332 9.220299 10.247889 42 1 0 5.254269 8.281074 4.805025 43 1 0 5.585822 6.551622 5.046404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220045 0.000000 3 F 5.968246 5.277676 0.000000 4 O 2.844445 4.941163 4.201223 0.000000 5 H 3.741584 5.165587 4.307105 0.981309 0.000000 6 N 7.591063 7.084751 4.046924 4.790246 4.065928 7 N 5.582119 6.119046 4.042495 2.738452 1.906827 8 N 5.633691 6.233325 2.971555 2.934998 2.478939 9 N 2.563294 5.674675 5.374584 4.200431 5.166619 10 N 9.356166 11.816122 12.316236 11.745318 12.724532 11 C 6.831178 6.639157 4.507396 3.997968 3.126254 12 C 6.899176 6.813449 2.996537 4.225682 3.718789 13 C 4.677326 6.147731 2.759942 2.414291 2.473309 14 C 3.359555 4.914062 2.964557 1.380167 1.915522 15 C 3.709547 3.696591 2.424019 2.484158 2.966560 16 C 3.605287 2.336933 3.596439 2.816347 3.211622 17 C 4.712542 1.342690 3.982211 4.138890 4.430665 18 C 5.632625 2.404963 3.561912 5.053051 5.374811 19 C 5.817929 3.570116 2.343115 4.847423 5.134548 20 C 5.124865 4.060547 1.354810 3.793059 4.076946 21 C 2.870447 4.867531 3.270152 2.402118 3.218930 22 C 1.744284 5.041842 4.697400 2.907092 3.875387 23 C 1.715803 6.063105 7.088767 4.511955 5.438601 24 C 2.544649 6.214498 6.694408 4.943118 5.918670 25 C 3.990983 7.241614 7.747597 6.396771 7.375025 26 C 4.709917 8.107151 9.081879 7.369665 8.334115 27 C 6.083626 9.195838 10.124813 8.699612 9.670735 28 C 6.771234 9.509503 10.016706 9.166796 10.146219 29 C 6.299687 8.789907 8.829646 8.412444 9.382631 30 C 4.983839 7.644745 7.617810 7.029085 7.998682 31 C 8.201455 10.770014 11.273604 10.593135 11.572495 32 H 7.344887 6.952155 5.484239 4.581054 3.628876 33 H 7.405175 7.244633 2.704374 4.915671 4.562569 34 H 3.021827 2.588137 4.470169 2.446276 2.848761 35 H 6.253555 2.678359 4.492657 6.023045 6.396038 36 H 3.736231 5.610196 3.080672 3.329115 4.064904 37 H 2.446172 6.671713 8.122822 5.281422 6.152206 38 H 4.436252 8.101980 9.417618 7.231698 8.163571 39 H 6.781617 9.949234 11.138517 9.495725 10.454176 40 H 7.123347 9.274514 8.971237 9.024815 9.977326 41 H 4.914167 7.233018 6.693564 6.572354 7.514841 42 H 5.277913 6.488179 2.223450 3.351338 3.508536 43 H 4.675468 6.978540 3.801550 2.605869 2.691618 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206071 6.633503 6.149436 0.000000 10 N 15.709127 14.235899 13.659401 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439642 12 C 1.319465 2.198256 1.341084 7.206123 14.606443 13 C 3.609266 2.432315 1.453140 4.883702 12.305923 14 C 4.483620 2.897375 2.443701 3.775356 11.366889 15 C 4.979088 3.820510 3.322889 3.616142 10.990147 16 C 5.603397 4.325794 4.244954 4.047964 11.164841 17 C 6.213396 5.297472 5.185949 4.847236 11.416526 18 C 6.500174 5.970757 5.560333 5.113779 11.274182 19 C 5.738711 5.446323 4.776193 5.062183 11.470805 20 C 4.827306 4.349566 3.566902 4.539914 11.489787 21 C 5.803853 4.365340 3.776259 2.407746 9.942122 22 C 7.095665 5.406099 5.046495 1.298624 8.870134 23 C 9.185048 7.243852 7.167195 2.301982 7.770076 24 C 9.314518 7.569933 7.250274 1.377211 6.861947 25 C 10.647167 8.982329 8.575867 2.457462 5.387564 26 C 11.821598 10.041531 9.746336 3.742172 4.826969 27 C 13.057439 11.341228 10.977075 4.877122 3.506036 28 C 13.241721 11.693387 11.178232 5.071625 2.591408 29 C 12.212092 10.805473 10.180862 4.217515 3.507910 30 C 10.884268 9.434235 8.843484 2.833380 4.829401 31 C 14.601943 13.098171 12.545894 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209136 33 H 2.146849 3.227252 2.130205 7.348902 14.522738 34 H 5.891914 4.292583 4.494134 4.143771 11.261403 35 H 7.545156 7.054346 6.641089 5.534023 11.012371 36 H 6.065608 4.910974 4.057119 2.556407 9.688559 37 H 10.036432 8.012955 8.054077 3.344586 7.738184 38 H 11.858606 9.955038 9.802314 4.101965 5.627792 39 H 13.965187 12.178624 11.883566 5.842833 3.485909 40 H 12.534167 11.280853 10.550605 4.846631 3.489213 41 H 10.109412 8.807096 8.109445 2.452051 5.647630 42 H 3.933078 3.308094 2.067046 4.951131 12.111003 43 H 4.152174 2.771939 2.082399 5.052838 12.335052 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610768 1.516144 0.000000 15 C 4.745279 4.148140 2.689212 1.559069 0.000000 16 C 5.149746 5.060933 3.900204 2.590422 1.483215 17 C 5.901268 5.761774 4.990850 3.821352 2.454760 18 C 6.482988 5.909515 5.304305 4.364450 2.818431 19 C 5.934564 4.986816 4.492690 3.866262 2.424448 20 C 4.979190 3.930337 3.169306 2.667260 1.473139 21 C 5.513116 4.808523 2.595698 1.470995 1.576550 22 C 6.628352 6.181032 3.869446 2.619280 2.688816 23 C 8.499572 8.397458 6.063948 4.791381 4.901582 24 C 8.811911 8.385903 6.018196 4.834593 4.749611 25 C 10.215440 9.658275 7.290318 6.184933 5.985377 26 C 11.294863 10.883296 8.485601 7.339861 7.199712 27 C 12.588260 12.073446 9.681020 8.584637 8.373867 28 C 12.909648 12.179287 9.843980 8.843320 8.524159 29 C 11.984776 11.104892 8.840752 7.917757 7.532729 30 C 10.620410 9.802201 7.516774 6.550383 6.205290 31 C 14.307138 13.514994 11.199297 10.235781 9.880954 32 H 1.080485 3.134299 4.463471 4.898275 5.531677 33 H 3.148315 1.079842 2.883102 4.049058 4.420965 34 H 5.199409 5.468761 4.173130 2.767750 2.221615 35 H 7.550251 6.961052 6.335666 5.358982 3.802494 36 H 5.990910 4.920181 2.755597 2.180561 2.208130 37 H 9.262749 9.314579 7.004134 5.731684 5.879488 38 H 11.217446 11.002288 8.604357 7.405404 7.370733 39 H 13.435940 13.014309 10.604697 9.483068 9.309772 40 H 12.417733 11.380696 9.210547 8.390059 7.932046 41 H 9.948848 8.986749 6.786725 5.913597 5.501495 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888872 3.185803 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061696 3.635576 2.647831 22 C 3.126720 4.172563 4.688123 4.609441 3.885941 23 C 4.788993 5.656720 6.388811 6.668653 6.161774 24 C 4.881499 5.633277 6.062129 6.221294 5.788950 25 C 6.133652 6.713288 6.954223 7.133646 6.847720 26 C 7.192589 7.748929 8.099933 8.398799 8.144076 27 C 8.398838 8.854528 9.072122 9.367187 9.201498 28 C 8.691154 9.058946 9.053575 9.246735 9.154677 29 C 7.844252 8.196898 8.049556 8.119142 8.028257 30 C 6.538567 6.990639 6.940261 6.985913 6.796431 31 C 10.052826 10.349833 10.260934 10.456584 10.431960 32 H 5.707302 6.396451 7.105513 6.703255 5.843667 33 H 5.499233 6.099085 5.993736 4.899110 3.900042 34 H 1.081341 2.107253 3.397016 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376972 3.700228 2.720746 37 H 5.620609 6.437072 7.257042 7.639043 7.172959 38 H 7.233076 7.853336 8.387088 8.761774 8.454757 39 H 9.252432 9.703009 9.991535 10.350784 10.192346 40 H 8.343338 8.615911 8.290995 8.269764 8.245836 41 H 5.998779 6.436763 6.242768 6.143853 5.941578 42 H 4.295639 5.226571 5.241829 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101416 4.727601 3.027535 2.508233 1.398955 27 C 7.280591 5.975322 4.409816 3.777439 2.419830 28 C 7.444233 6.306778 5.214921 4.270555 2.796157 29 C 6.472918 5.509852 4.953684 3.761356 2.419432 30 C 5.114798 4.125742 3.772323 2.483433 1.398198 31 C 8.819984 7.723163 6.625724 5.704825 4.230439 32 H 6.346467 7.349429 9.047313 9.483746 10.918718 33 H 5.014456 6.460414 8.787078 8.611529 9.788015 34 H 2.965861 3.099624 4.347841 4.738509 6.080131 35 H 4.882073 5.318208 6.780147 6.366896 7.077244 36 H 1.084846 2.122314 4.471729 3.899888 4.927739 37 H 4.931526 3.482425 1.079472 2.207470 2.944400 38 H 6.306627 4.853566 2.728395 2.737250 2.159562 39 H 8.227487 6.870787 5.070039 4.651817 3.402507 40 H 6.926188 6.141515 5.894711 4.628747 3.402129 41 H 4.449041 3.719564 4.034852 2.670157 2.141784 42 H 2.762321 4.151344 6.480837 6.206918 7.346631 43 H 3.051538 4.062904 6.029324 6.066401 7.330786 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418753 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254925 13.654645 12.787391 11.411862 33 H 11.073916 12.193833 12.177022 11.026346 9.779123 34 H 6.997284 8.275448 8.737822 8.029890 6.705417 35 H 8.162200 9.020770 8.931282 7.955720 6.972094 36 H 6.257544 7.314502 7.289797 6.190105 4.902520 37 H 2.915357 4.251228 5.292354 5.314221 4.314686 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864863 3.392170 2.145581 1.082616 42 H 8.624296 9.729907 9.737917 8.632004 7.368899 43 H 8.451722 9.652850 9.877448 8.943559 7.634874 31 32 33 34 35 31 C 0.000000 32 H 15.066866 0.000000 33 H 13.464033 4.163097 0.000000 34 H 10.130252 5.620931 6.059267 0.000000 35 H 10.053593 8.144785 6.989096 4.186854 0.000000 36 H 8.603522 6.919808 4.897445 3.974545 5.127157 37 H 6.632543 9.730289 9.760052 5.053166 7.592933 38 H 4.580539 11.775565 11.293603 6.878109 8.504384 39 H 2.671745 14.059967 13.175690 9.049576 9.917768 40 H 2.673083 13.269106 11.201530 8.647748 8.139595 41 H 4.596757 10.792084 8.889431 6.311472 6.321956 42 H 11.039109 5.196736 2.577366 4.781785 6.217929 43 H 11.230187 4.791357 3.556579 4.774095 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621696 2.248056 0.000000 39 H 8.318548 4.700133 2.453235 0.000000 40 H 6.499457 6.335955 4.949132 4.294179 0.000000 41 H 4.083166 4.785239 4.287364 4.948672 2.478736 42 H 2.504247 7.485122 8.874354 10.706373 8.879235 43 H 3.185298 6.905714 8.515417 10.535966 9.359291 41 42 43 41 H 0.000000 42 H 6.531361 0.000000 43 H 6.982157 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185736 0.0636833 0.0615257 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3570959601 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000043 -0.000041 0.000028 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2082 300. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2517. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2020 762. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000764 0.000000138 -0.000000246 2 9 0.000000412 0.000001427 -0.000000219 3 9 0.000001039 -0.000000208 0.000000288 4 8 -0.000000469 -0.000000135 -0.000000055 5 1 -0.000000470 -0.000000138 -0.000000160 6 7 0.000000402 -0.000000484 0.000000205 7 7 -0.000000195 -0.000000327 0.000000059 8 7 0.000000003 -0.000000576 0.000000199 9 7 -0.000000118 -0.000000140 -0.000000081 10 7 -0.000000126 0.000000060 0.000000000 11 6 0.000000021 -0.000000309 0.000000072 12 6 0.000000572 -0.000000722 0.000000314 13 6 0.000000162 -0.000000742 0.000000206 14 6 -0.000000066 -0.000000216 0.000000037 15 6 0.000000312 0.000000028 0.000000074 16 6 0.000000145 0.000000614 -0.000000119 17 6 0.000000495 0.000001018 -0.000000103 18 6 0.000000944 0.000000835 0.000000086 19 6 0.000000963 0.000000508 0.000000182 20 6 0.000000794 0.000000081 0.000000250 21 6 0.000000039 -0.000000220 0.000000074 22 6 -0.000000242 -0.000000027 -0.000000018 23 6 -0.000000858 0.000000145 -0.000000265 24 6 -0.000000492 0.000000051 -0.000000167 25 6 -0.000000394 0.000000026 -0.000000116 26 6 -0.000000786 0.000000189 -0.000000227 27 6 -0.000000671 0.000000204 -0.000000262 28 6 -0.000000243 0.000000046 -0.000000106 29 6 0.000000101 -0.000000156 0.000000070 30 6 0.000000047 -0.000000050 0.000000067 31 6 -0.000000129 -0.000000031 -0.000000115 32 1 -0.000000208 -0.000000144 -0.000000022 33 1 0.000000797 -0.000000788 0.000000419 34 1 -0.000000179 0.000000674 -0.000000199 35 1 0.000001170 0.000001134 0.000000037 36 1 0.000000313 -0.000000465 0.000000198 37 1 -0.000001186 0.000000309 -0.000000413 38 1 -0.000001072 0.000000281 -0.000000381 39 1 -0.000000931 0.000000274 -0.000000342 40 1 0.000000405 -0.000000203 0.000000163 41 1 0.000000263 -0.000000194 0.000000129 42 1 0.000000402 -0.000000825 0.000000312 43 1 -0.000000203 -0.000000941 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001427 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000027 Search for a local minimum. Step number 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 91 DE= -1.35D-10 DEPred=-1.58D-10 R= 8.58D-01 Trust test= 8.58D-01 RLast= 2.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00082 0.00238 0.00311 0.00689 0.01094 Eigenvalues --- 0.01347 0.01555 0.01608 0.01672 0.01831 Eigenvalues --- 0.01910 0.01971 0.01986 0.02112 0.02118 Eigenvalues --- 0.02142 0.02172 0.02202 0.02220 0.02233 Eigenvalues --- 0.02236 0.02245 0.02335 0.02411 0.02480 Eigenvalues --- 0.02498 0.02544 0.02573 0.02620 0.02847 Eigenvalues --- 0.03056 0.03777 0.04355 0.05208 0.05704 Eigenvalues --- 0.05842 0.05939 0.06638 0.06658 0.07437 Eigenvalues --- 0.08123 0.08567 0.09291 0.10492 0.12136 Eigenvalues --- 0.13118 0.14339 0.15777 0.15891 0.15995 Eigenvalues --- 0.16001 0.16002 0.16012 0.16032 0.16104 Eigenvalues --- 0.16779 0.17895 0.18945 0.19755 0.21071 Eigenvalues --- 0.21986 0.22528 0.22767 0.22925 0.23865 Eigenvalues --- 0.23951 0.24279 0.24342 0.24590 0.25003 Eigenvalues --- 0.25225 0.25863 0.26018 0.27003 0.28270 Eigenvalues --- 0.29058 0.29698 0.30756 0.31800 0.32729 Eigenvalues --- 0.33207 0.34161 0.34377 0.35002 0.35120 Eigenvalues --- 0.35260 0.35348 0.35376 0.35440 0.35470 Eigenvalues --- 0.35509 0.35622 0.35664 0.35771 0.35895 Eigenvalues --- 0.36124 0.36273 0.36812 0.41630 0.42710 Eigenvalues --- 0.43019 0.43301 0.43965 0.46128 0.46696 Eigenvalues --- 0.46953 0.48419 0.48702 0.49259 0.49722 Eigenvalues --- 0.50628 0.51463 0.51750 0.53389 0.54316 Eigenvalues --- 0.54686 0.56349 0.57492 0.59112 0.60689 Eigenvalues --- 0.64879 0.68077 1.32127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.05792621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.15234809D-04 Quartic linear search produced a step of 0.08744. Iteration 1 RMS(Cart)= 0.00003426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 0.00000 3.29622 R2 3.24240 0.00000 -0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 -0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 -0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 0.00000 0.00000 2.74604 R13 2.45404 -0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 0.00000 -0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 -0.00000 0.00000 0.00000 2.18665 R16 2.04182 -0.00000 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-0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-9.776492D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681358 5.296135 7.291135 2 9 0 -1.137525 7.905071 3.756143 3 9 0 3.818390 9.714333 3.895168 4 8 0 3.133378 5.687218 4.876687 5 1 0 3.391128 5.429055 3.965707 6 7 0 5.358897 7.366246 0.981251 7 7 0 4.540791 5.973078 2.545039 8 7 0 5.011680 7.104842 3.122680 9 7 0 2.004545 7.550150 8.468183 10 7 0 -0.402253 9.353914 15.460030 11 6 0 4.769134 6.181529 1.262310 12 6 0 5.489066 7.920775 2.171437 13 6 0 4.924410 7.275513 4.563121 14 6 0 3.515671 7.001719 5.052187 15 6 0 2.372621 8.051839 4.905978 16 6 0 1.032756 7.532463 4.538640 17 6 0 0.076656 8.366395 4.096382 18 6 0 0.271862 9.799030 4.214827 19 6 0 1.548683 10.216430 4.189304 20 6 0 2.586010 9.405637 4.365759 21 6 0 3.013397 7.630603 6.283467 22 6 0 2.262689 6.939588 7.351492 23 6 0 1.047629 5.496002 8.873040 24 6 0 1.313242 6.747716 9.348474 25 6 0 0.937733 7.291091 10.666801 26 6 0 0.270547 6.511164 11.617408 27 6 0 -0.076316 7.036741 12.849137 28 6 0 0.242478 8.363434 13.153807 29 6 0 0.909659 9.151805 12.212959 30 6 0 1.251750 8.616360 10.983045 31 6 0 -0.114397 8.912071 14.430053 32 1 0 4.500561 5.453281 0.510665 33 1 0 5.907947 8.892218 2.387990 34 1 0 0.829452 6.475505 4.642595 35 1 0 -0.577620 10.416277 4.500428 36 1 0 3.614122 8.436788 6.691008 37 1 0 0.524753 4.685893 9.358410 38 1 0 0.018047 5.479793 11.399664 39 1 0 -0.592935 6.424943 13.579515 40 1 0 1.156484 10.180350 12.449723 41 1 0 1.768428 9.220269 10.247929 42 1 0 5.254262 8.281091 4.805020 43 1 0 5.585829 6.551643 5.046403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220040 0.000000 3 F 5.968247 5.277675 0.000000 4 O 2.844445 4.941163 4.201223 0.000000 5 H 3.741584 5.165585 4.307103 0.981309 0.000000 6 N 7.591066 7.084762 4.046923 4.790249 4.065931 7 N 5.582118 6.119039 4.042487 2.738451 1.906826 8 N 5.633692 6.233326 2.971552 2.934999 2.478941 9 N 2.563294 5.674672 5.374588 4.200431 5.166619 10 N 9.356166 11.816122 12.316240 11.745318 12.724532 11 C 6.831180 6.639157 4.507389 3.997970 3.126255 12 C 6.899180 6.813460 2.996541 4.225685 3.718792 13 C 4.677327 6.147732 2.759943 2.414291 2.473311 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484158 2.966558 16 C 3.605285 2.336933 3.596439 2.816347 3.211619 17 C 4.712538 1.342690 3.982211 4.138890 4.430662 18 C 5.632621 2.404963 3.561912 5.053051 5.374809 19 C 5.817926 3.570115 2.343115 4.847423 5.134546 20 C 5.124864 4.060547 1.354810 3.793059 4.076943 21 C 2.870447 4.867530 3.270155 2.402118 3.218930 22 C 1.744284 5.041840 4.697403 2.907093 3.875387 23 C 1.715803 6.063097 7.088768 4.511956 5.438601 24 C 2.544649 6.214490 6.694410 4.943119 5.918670 25 C 3.990983 7.241606 7.747600 6.396772 7.375025 26 C 4.709917 8.107103 9.081876 7.369668 8.334117 27 C 6.083626 9.195797 10.124811 8.699615 9.670737 28 C 6.771235 9.509500 10.016709 9.166796 10.146219 29 C 6.299687 8.789940 8.829655 8.412442 9.382629 30 C 4.983839 7.644781 7.617820 7.029082 7.998680 31 C 8.201456 10.770013 11.273608 10.593135 11.572495 32 H 7.344888 6.952151 5.484230 4.581055 3.628877 33 H 7.405180 7.244651 2.704386 4.915676 4.562572 34 H 3.021825 2.588137 4.470168 2.446276 2.848757 35 H 6.253550 2.678360 4.492657 6.023045 6.396036 36 H 3.736232 5.610196 3.080676 3.329115 4.064904 37 H 2.446172 6.671707 8.122824 5.281422 6.152207 38 H 4.436253 8.101897 9.417611 7.231704 8.163575 39 H 6.781617 9.949171 11.138512 9.495729 10.454179 40 H 7.123348 9.274573 8.971250 9.024811 9.977323 41 H 4.914167 7.233090 6.693580 6.572349 7.514837 42 H 5.277914 6.488180 2.223452 3.351338 3.508536 43 H 4.675469 6.978540 3.801551 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633501 6.149436 0.000000 10 N 15.709128 14.235896 13.659400 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439641 12 C 1.319465 2.198255 1.341084 7.206127 14.606445 13 C 3.609266 2.432315 1.453140 4.883702 12.305922 14 C 4.483623 2.897372 2.443701 3.775356 11.366888 15 C 4.979092 3.820503 3.322888 3.616142 10.990147 16 C 5.603404 4.325787 4.244954 4.047963 11.164842 17 C 6.213406 5.297465 5.185950 4.847233 11.416525 18 C 6.500183 5.970750 5.560333 5.113775 11.274181 19 C 5.738718 5.446316 4.776192 5.062180 11.470804 20 C 4.827310 4.349558 3.566901 4.539914 11.489788 21 C 5.803856 4.365337 3.776259 2.407746 9.942121 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185051 7.243851 7.167196 2.301982 7.770076 24 C 9.314522 7.569932 7.250275 1.377211 6.861947 25 C 10.647170 8.982328 8.575868 2.457462 5.387564 26 C 11.821603 10.041534 9.746343 3.742173 4.826969 27 C 13.057443 11.341230 10.977081 4.877123 3.506036 28 C 13.241723 11.693385 11.178231 5.071625 2.591407 29 C 12.212093 10.805467 10.180855 4.217514 3.507909 30 C 10.884269 9.434229 8.843478 2.833378 4.829400 31 C 14.601944 13.098168 12.545893 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209134 33 H 2.146849 3.227252 2.130206 7.348907 14.522741 34 H 5.891920 4.292576 4.494134 4.143770 11.261405 35 H 7.545166 7.054339 6.641089 5.534017 11.012368 36 H 6.065609 4.910971 4.057119 2.556407 9.688557 37 H 10.036435 8.012955 8.054078 3.344586 7.738186 38 H 11.858613 9.955045 9.802327 4.101967 5.627792 39 H 13.965192 12.178629 11.883576 5.842834 3.485909 40 H 12.534166 11.280845 10.550594 4.846630 3.489212 41 H 10.109411 8.807086 8.109432 2.452049 5.647629 42 H 3.933078 3.308094 2.067046 4.951131 12.111001 43 H 4.152172 2.771943 2.082400 5.052839 12.335050 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540739 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745276 4.148146 2.689211 1.559068 0.000000 16 C 5.149745 5.060942 3.900204 2.590422 1.483216 17 C 5.901267 5.761785 4.990851 3.821352 2.454761 18 C 6.482987 5.909526 5.304305 4.364450 2.818431 19 C 5.934562 4.986826 4.492690 3.866261 2.424448 20 C 4.979187 3.930344 3.169306 2.667260 1.473139 21 C 5.513116 4.808526 2.595698 1.470995 1.576550 22 C 6.628352 6.181036 3.869446 2.619280 2.688815 23 C 8.499573 8.397462 6.063950 4.791381 4.901580 24 C 8.811912 8.385906 6.018198 4.834593 4.749610 25 C 10.215440 9.658279 7.290319 6.184933 5.985376 26 C 11.294866 10.883304 8.485613 7.339864 7.199700 27 C 12.588261 12.073453 9.681029 8.584639 8.373858 28 C 12.909648 12.179289 9.843980 8.843320 8.524159 29 C 11.984774 11.104890 8.840742 7.917754 7.532739 30 C 10.620408 9.802199 7.516763 6.550380 6.205302 31 C 14.307137 13.514996 11.199296 10.235781 9.880954 32 H 1.080485 3.134299 4.463472 4.898274 5.531673 33 H 3.148315 1.079842 2.883102 4.049063 4.420976 34 H 5.199408 5.468768 4.173129 2.767750 2.221615 35 H 7.550250 6.961063 6.335666 5.358981 3.802494 36 H 5.990910 4.920183 2.755597 2.180561 2.208130 37 H 9.262750 9.314583 7.004135 5.731684 5.879487 38 H 11.217451 11.002300 8.604378 7.405410 7.370712 39 H 13.435943 13.014319 10.604712 9.483071 9.309756 40 H 12.417730 11.380691 9.210529 8.390054 7.932064 41 H 9.948845 8.986743 6.786703 5.913591 5.501519 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185799 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061694 3.635575 2.647831 22 C 3.126719 4.172561 4.688120 4.609439 3.885941 23 C 4.788989 5.656713 6.388804 6.668649 6.161773 24 C 4.881496 5.633271 6.062122 6.221289 5.788949 25 C 6.133649 6.713281 6.954216 7.133641 6.847719 26 C 7.192563 7.748891 8.099893 8.398771 8.144062 27 C 8.398818 8.854496 9.072087 9.367163 9.201486 28 C 8.691154 9.058943 9.053571 9.246733 9.154677 29 C 7.844272 8.196926 8.049584 8.119164 8.028271 30 C 6.538589 6.990669 6.940292 6.985936 6.796446 31 C 10.052827 10.349832 10.260932 10.456582 10.431961 32 H 5.707297 6.396447 7.105508 6.703250 5.843661 33 H 5.499247 6.099102 5.993755 4.899127 3.900056 34 H 1.081341 2.107253 3.397016 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387562 4.376971 3.700227 2.720747 37 H 5.620606 6.437067 7.257036 7.639040 7.172958 38 H 7.233031 7.853269 8.387021 8.761727 8.454733 39 H 9.252400 9.702959 9.991482 10.350747 10.192327 40 H 8.343372 8.615961 8.291048 8.269803 8.245860 41 H 5.998824 6.436826 6.242835 6.143904 5.941609 42 H 4.295639 5.226572 5.241830 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727601 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214921 4.270555 2.796157 29 C 6.472917 5.509851 4.953685 3.761356 2.419432 30 C 5.114797 4.125741 3.772323 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704825 4.230439 32 H 6.346466 7.349428 9.047313 9.483745 10.918718 33 H 5.014462 6.460419 8.787084 8.611535 9.788021 34 H 2.965861 3.099623 4.347837 4.738507 6.080129 35 H 4.882070 5.318203 6.780138 6.366887 7.077234 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931526 3.482425 1.079472 2.207470 2.944400 38 H 6.306630 4.853567 2.728394 2.737251 2.159562 39 H 8.227488 6.870787 5.070039 4.651817 3.402507 40 H 6.926186 6.141514 5.894712 4.628747 3.402129 41 H 4.449038 3.719563 4.034853 2.670156 2.141784 42 H 2.762321 4.151344 6.480839 6.206920 7.346632 43 H 3.051538 4.062904 6.029327 6.066403 7.330788 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254925 13.654644 12.787390 11.411861 33 H 11.073926 12.193842 12.177026 11.026345 9.779122 34 H 6.997261 8.275429 8.737823 8.029908 6.705438 35 H 8.162150 9.020726 8.931275 7.955754 6.972131 36 H 6.257550 7.314507 7.289797 6.190099 4.902512 37 H 2.915356 4.251228 5.292355 5.314223 4.314688 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624308 9.729917 9.737916 8.631992 7.368887 43 H 8.451743 9.652868 9.877448 8.943541 7.634855 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464037 4.163097 0.000000 34 H 10.130253 5.620927 6.059278 0.000000 35 H 10.053589 8.144781 6.989115 4.186854 0.000000 36 H 8.603520 6.919806 4.897449 3.974545 5.127154 37 H 6.632545 9.730290 9.760057 5.053164 7.592925 38 H 4.580539 11.775565 11.293619 6.878067 8.504302 39 H 2.671745 14.059967 13.175703 9.049546 9.917701 40 H 2.673083 13.269105 11.201525 8.647779 8.139660 41 H 4.596757 10.792083 8.889425 6.311511 6.322035 42 H 11.039107 5.196736 2.577366 4.781785 6.217929 43 H 11.230186 4.791360 3.556573 4.774094 7.295312 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621708 2.248053 0.000000 39 H 8.318556 4.700132 2.453234 0.000000 40 H 6.499446 6.335957 4.949131 4.294179 0.000000 41 H 4.083150 4.785242 4.287364 4.948672 2.478736 42 H 2.504247 7.485123 8.874376 10.706389 8.879215 43 H 3.185298 6.905716 8.515455 10.535994 9.359261 41 42 43 41 H 0.000000 42 H 6.531336 0.000000 43 H 6.982119 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185737 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571414816 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000046 -0.000035 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1756. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2650 2473. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1756. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3307 2644. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000818 0.000000119 -0.000000301 2 9 0.000000337 0.000001388 -0.000000236 3 9 0.000000828 -0.000000300 0.000000402 4 8 -0.000000492 -0.000000173 -0.000000093 5 1 -0.000000486 -0.000000107 -0.000000104 6 7 0.000000434 -0.000000465 0.000000215 7 7 -0.000000177 -0.000000374 0.000000063 8 7 0.000000141 -0.000000625 0.000000070 9 7 -0.000000143 -0.000000098 -0.000000025 10 7 -0.000000118 0.000000026 -0.000000016 11 6 -0.000000045 -0.000000274 0.000000138 12 6 0.000000486 -0.000000648 0.000000335 13 6 0.000000133 -0.000000684 0.000000174 14 6 -0.000000007 -0.000000361 0.000000047 15 6 0.000000329 0.000000288 0.000000086 16 6 0.000000171 0.000000573 -0.000000093 17 6 0.000000440 0.000001014 -0.000000101 18 6 0.000000905 0.000000818 0.000000036 19 6 0.000001298 0.000000475 0.000000223 20 6 0.000000836 0.000000149 0.000000133 21 6 0.000000061 -0.000000238 0.000000144 22 6 -0.000000246 -0.000000065 -0.000000061 23 6 -0.000000829 0.000000185 -0.000000285 24 6 -0.000000477 0.000000063 -0.000000162 25 6 -0.000000401 0.000000052 -0.000000121 26 6 -0.000000732 0.000000166 -0.000000254 27 6 -0.000000660 0.000000162 -0.000000229 28 6 -0.000000260 0.000000011 -0.000000086 29 6 0.000000092 -0.000000072 0.000000050 30 6 0.000000006 -0.000000098 0.000000018 31 6 -0.000000153 0.000000044 -0.000000070 32 1 -0.000000186 -0.000000163 -0.000000020 33 1 0.000000793 -0.000000813 0.000000422 34 1 -0.000000192 0.000000641 -0.000000215 35 1 0.000001112 0.000001169 0.000000068 36 1 0.000000282 -0.000000460 0.000000181 37 1 -0.000001162 0.000000304 -0.000000419 38 1 -0.000001068 0.000000281 -0.000000381 39 1 -0.000000935 0.000000275 -0.000000343 40 1 0.000000422 -0.000000207 0.000000172 41 1 0.000000283 -0.000000194 0.000000130 42 1 0.000000387 -0.000000823 0.000000315 43 1 -0.000000188 -0.000000961 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001388 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000022 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 92 DE= -1.91D-11 DEPred=-9.78D-12 R= 1.95D+00 Trust test= 1.95D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00085 0.00271 0.00306 0.00682 0.01112 Eigenvalues --- 0.01336 0.01557 0.01602 0.01675 0.01830 Eigenvalues --- 0.01911 0.01982 0.01988 0.02109 0.02114 Eigenvalues --- 0.02141 0.02172 0.02202 0.02219 0.02233 Eigenvalues --- 0.02233 0.02245 0.02345 0.02406 0.02473 Eigenvalues --- 0.02499 0.02543 0.02575 0.02619 0.02844 Eigenvalues --- 0.03048 0.03784 0.04328 0.05189 0.05708 Eigenvalues --- 0.05858 0.05930 0.06611 0.06653 0.07457 Eigenvalues --- 0.08254 0.08608 0.09295 0.10527 0.12304 Eigenvalues --- 0.13094 0.14318 0.15776 0.15896 0.15995 Eigenvalues --- 0.16000 0.16002 0.16011 0.16032 0.16101 Eigenvalues --- 0.16775 0.17879 0.18970 0.19765 0.21050 Eigenvalues --- 0.21996 0.22534 0.22801 0.22937 0.23871 Eigenvalues --- 0.23979 0.24286 0.24352 0.24592 0.25002 Eigenvalues --- 0.25215 0.25879 0.26065 0.26976 0.28261 Eigenvalues --- 0.29209 0.29681 0.30785 0.31812 0.32718 Eigenvalues --- 0.33221 0.34161 0.34377 0.35008 0.35122 Eigenvalues --- 0.35262 0.35348 0.35377 0.35445 0.35470 Eigenvalues --- 0.35505 0.35627 0.35664 0.35771 0.35893 Eigenvalues --- 0.36133 0.36283 0.36770 0.41671 0.42733 Eigenvalues --- 0.43072 0.43339 0.44483 0.46134 0.46768 Eigenvalues --- 0.46941 0.48414 0.48762 0.49228 0.49709 Eigenvalues --- 0.50572 0.51471 0.51743 0.53393 0.54197 Eigenvalues --- 0.54673 0.56357 0.57425 0.59109 0.60703 Eigenvalues --- 0.64899 0.68128 1.32168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.85578448D-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= 8.50790620D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 -0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 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R35 2.03991 -0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78647 0.00000 0.00000 0.00000 0.00000 2.78647 R37 2.64364 0.00000 0.00000 -0.00000 -0.00000 2.64364 R38 2.64221 0.00000 0.00000 -0.00000 -0.00000 2.64221 R39 2.61418 -0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R41 2.64195 0.00000 0.00000 -0.00000 -0.00000 2.64195 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R44 2.71040 0.00000 0.00000 -0.00000 -0.00000 2.71040 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R47 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A1 1.55224 -0.00000 0.00000 -0.00000 -0.00000 1.55224 A2 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A3 1.79634 -0.00000 0.00000 -0.00000 -0.00000 1.79634 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.90655 0.00000 0.00000 0.00000 0.00000 1.90655 A6 2.09413 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.970806D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681364 5.296133 7.291138 2 9 0 -1.137524 7.905068 3.756147 3 9 0 3.818391 9.714332 3.895170 4 8 0 3.133379 5.687217 4.876687 5 1 0 3.391128 5.429054 3.965707 6 7 0 5.358892 7.366249 0.981249 7 7 0 4.540789 5.973080 2.545036 8 7 0 5.011678 7.104843 3.122678 9 7 0 2.004548 7.550149 8.468184 10 7 0 -0.402261 9.353916 15.460026 11 6 0 4.769129 6.181532 1.262308 12 6 0 5.489063 7.920777 2.171435 13 6 0 4.924411 7.275513 4.563120 14 6 0 3.515673 7.001718 5.052187 15 6 0 2.372622 8.051839 4.905980 16 6 0 1.032757 7.532461 4.538643 17 6 0 0.076656 8.366393 4.096384 18 6 0 0.271863 9.799029 4.214828 19 6 0 1.548684 10.216429 4.189305 20 6 0 2.586010 9.405636 4.365760 21 6 0 3.013400 7.630602 6.283468 22 6 0 2.262693 6.939587 7.351493 23 6 0 1.047635 5.496000 8.873042 24 6 0 1.313245 6.747715 9.348475 25 6 0 0.937734 7.291090 10.666802 26 6 0 0.270542 6.511166 11.617405 27 6 0 -0.076323 7.036744 12.849133 28 6 0 0.242475 8.363436 13.153805 29 6 0 0.909662 9.151804 12.212960 30 6 0 1.251756 8.616359 10.983047 31 6 0 -0.114403 8.912074 14.430050 32 1 0 4.500555 5.453285 0.510662 33 1 0 5.907944 8.892220 2.387989 34 1 0 0.829453 6.475504 4.642600 35 1 0 -0.577619 10.416275 4.500429 36 1 0 3.614125 8.436787 6.691008 37 1 0 0.524760 4.685891 9.358413 38 1 0 0.018039 5.479796 11.399660 39 1 0 -0.592947 6.424948 13.579510 40 1 0 1.156491 10.180348 12.449726 41 1 0 1.768438 9.220266 10.247932 42 1 0 5.254263 8.281091 4.805019 43 1 0 5.585830 6.551642 5.046400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220041 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844445 4.941163 4.201223 0.000000 5 H 3.741584 5.165583 4.307103 0.981309 0.000000 6 N 7.591066 7.084759 4.046922 4.790250 4.065932 7 N 5.582118 6.119037 4.042486 2.738451 1.906827 8 N 5.633692 6.233325 2.971551 2.934999 2.478941 9 N 2.563294 5.674670 5.374586 4.200431 5.166619 10 N 9.356166 11.816114 12.316237 11.745318 12.724532 11 C 6.831180 6.639154 4.507388 3.997970 3.126256 12 C 6.899179 6.813458 2.996539 4.225686 3.718793 13 C 4.677326 6.147732 2.759942 2.414291 2.473311 14 C 3.359555 4.914062 2.964558 1.380167 1.915521 15 C 3.709546 3.696591 2.424019 2.484158 2.966558 16 C 3.605285 2.336933 3.596439 2.816347 3.211618 17 C 4.712540 1.342690 3.982211 4.138890 4.430661 18 C 5.632623 2.404963 3.561912 5.053051 5.374807 19 C 5.817928 3.570116 2.343115 4.847423 5.134545 20 C 5.124864 4.060547 1.354810 3.793059 4.076943 21 C 2.870447 4.867531 3.270154 2.402118 3.218930 22 C 1.744284 5.041839 4.697401 2.907093 3.875387 23 C 1.715803 6.063096 7.088767 4.511956 5.438601 24 C 2.544649 6.214488 6.694408 4.943119 5.918670 25 C 3.990983 7.241603 7.747598 6.396772 7.375025 26 C 4.709917 8.107095 9.081873 7.369668 8.334117 27 C 6.083626 9.195789 10.124808 8.699615 9.670737 28 C 6.771235 9.509494 10.016707 9.166796 10.146219 29 C 6.299687 8.789938 8.829653 8.412442 9.382629 30 C 4.983840 7.644781 7.617818 7.029083 7.998680 31 C 8.201456 10.770006 11.273605 10.593136 11.572495 32 H 7.344888 6.952148 5.484229 4.581056 3.628877 33 H 7.405180 7.244650 2.704385 4.915676 4.562573 34 H 3.021824 2.588137 4.470169 2.446276 2.848757 35 H 6.253553 2.678359 4.492657 6.023045 6.396034 36 H 3.736231 5.610196 3.080674 3.329115 4.064904 37 H 2.446172 6.671707 8.122823 5.281422 6.152206 38 H 4.436253 8.101886 9.417608 7.231704 8.163576 39 H 6.781617 9.949159 11.138509 9.495729 10.454179 40 H 7.123348 9.274573 8.971248 9.024812 9.977323 41 H 4.914167 7.233093 6.693578 6.572349 7.514837 42 H 5.277913 6.488180 2.223452 3.351338 3.508537 43 H 4.675469 6.978540 3.801550 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633502 6.149436 0.000000 10 N 15.709128 14.235897 13.659401 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439641 12 C 1.319465 2.198255 1.341084 7.206126 14.606445 13 C 3.609266 2.432315 1.453140 4.883703 12.305924 14 C 4.483623 2.897372 2.443701 3.775356 11.366889 15 C 4.979091 3.820502 3.322888 3.616140 10.990145 16 C 5.603402 4.325786 4.244953 4.047961 11.164837 17 C 6.213402 5.297463 5.185948 4.847232 11.416520 18 C 6.500178 5.970747 5.560331 5.113775 11.274176 19 C 5.738714 5.446313 4.776190 5.062180 11.470801 20 C 4.827307 4.349557 3.566900 4.539913 11.489786 21 C 5.803855 4.365337 3.776259 2.407746 9.942121 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185051 7.243851 7.167196 2.301982 7.770076 24 C 9.314521 7.569932 7.250275 1.377211 6.861947 25 C 10.647169 8.982328 8.575868 2.457462 5.387564 26 C 11.821603 10.041535 9.746344 3.742173 4.826969 27 C 13.057443 11.341231 10.977082 4.877123 3.506036 28 C 13.241723 11.693386 11.178232 5.071625 2.591407 29 C 12.212092 10.805467 10.180856 4.217514 3.507910 30 C 10.884268 9.434229 8.843478 2.833378 4.829401 31 C 14.601944 13.098169 12.545894 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348907 14.522741 34 H 5.891921 4.292577 4.494134 4.143767 11.261399 35 H 7.545161 7.054336 6.641087 5.534018 11.012363 36 H 6.065608 4.910971 4.057118 2.556407 9.688559 37 H 10.036435 8.012955 8.054077 3.344586 7.738185 38 H 11.858613 9.955047 9.802329 4.101967 5.627792 39 H 13.965192 12.178630 11.883577 5.842834 3.485909 40 H 12.534165 11.280845 10.550594 4.846630 3.489213 41 H 10.109409 8.807086 8.109431 2.452049 5.647630 42 H 3.933077 3.308094 2.067046 4.951132 12.111003 43 H 4.152173 2.771943 2.082400 5.052841 12.335055 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745275 4.148145 2.689212 1.559069 0.000000 16 C 5.149744 5.060941 3.900204 2.590422 1.483215 17 C 5.901264 5.761783 4.990850 3.821352 2.454761 18 C 6.482983 5.909523 5.304304 4.364450 2.818431 19 C 5.934558 4.986823 4.492690 3.866262 2.424448 20 C 4.979184 3.930342 3.169306 2.667260 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576550 22 C 6.628352 6.181035 3.869447 2.619280 2.688815 23 C 8.499573 8.397461 6.063950 4.791381 4.901580 24 C 8.811912 8.385906 6.018198 4.834593 4.749608 25 C 10.215440 9.658278 7.290320 6.184933 5.985375 26 C 11.294866 10.883304 8.485615 7.339864 7.199698 27 C 12.588261 12.073453 9.681032 8.584640 8.373855 28 C 12.909648 12.179289 9.843982 8.843320 8.524157 29 C 11.984773 11.104889 8.840743 7.917754 7.532738 30 C 10.620408 9.802199 7.516763 6.550380 6.205302 31 C 14.307137 13.514996 11.199298 10.235781 9.880952 32 H 1.080485 3.134299 4.463472 4.898274 5.531672 33 H 3.148315 1.079842 2.883101 4.049063 4.420975 34 H 5.199408 5.468769 4.173130 2.767750 2.221615 35 H 7.550245 6.961060 6.335666 5.358981 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004135 5.731684 5.879487 38 H 11.217451 11.002301 8.604381 7.405411 7.370709 39 H 13.435943 13.014319 10.604715 9.483072 9.309753 40 H 12.417730 11.380690 9.210529 8.390054 7.932064 41 H 9.948844 8.986742 6.786702 5.913591 5.501520 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888874 3.185799 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061696 3.635576 2.647831 22 C 3.126719 4.172561 4.688121 4.609440 3.885941 23 C 4.788988 5.656714 6.388805 6.668650 6.161772 24 C 4.881494 5.633269 6.062122 6.221289 5.788948 25 C 6.133646 6.713279 6.954214 7.133641 6.847718 26 C 7.192558 7.748885 8.099888 8.398767 8.144059 27 C 8.398812 8.854489 9.072082 9.367159 9.201483 28 C 8.691150 9.058939 9.053568 9.246731 9.154675 29 C 7.844270 8.196925 8.049584 8.119164 8.028270 30 C 6.538588 6.990669 6.940294 6.985937 6.796445 31 C 10.052822 10.349826 10.260928 10.456579 10.431958 32 H 5.707296 6.396443 7.105503 6.703245 5.843659 33 H 5.499246 6.099100 5.993751 4.899124 3.900054 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376972 3.700228 2.720747 37 H 5.620606 6.437067 7.257038 7.639041 7.172958 38 H 7.233025 7.853261 8.387014 8.761723 8.454729 39 H 9.252393 9.702950 9.991475 10.350742 10.192323 40 H 8.343371 8.615961 8.291050 8.269805 8.245859 41 H 5.998825 6.436829 6.242840 6.143908 5.941610 42 H 4.295639 5.226572 5.241830 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727601 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214921 4.270555 2.796157 29 C 6.472917 5.509851 4.953685 3.761356 2.419432 30 C 5.114797 4.125741 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704825 4.230439 32 H 6.346466 7.349428 9.047313 9.483745 10.918717 33 H 5.014461 6.460419 8.787083 8.611534 9.788020 34 H 2.965860 3.099622 4.347835 4.738503 6.080125 35 H 4.882072 5.318205 6.780140 6.366887 7.077233 36 H 1.084846 2.122314 4.471730 3.899890 4.927740 37 H 4.931526 3.482425 1.079472 2.207470 2.944400 38 H 6.306630 4.853567 2.728393 2.737250 2.159562 39 H 8.227489 6.870787 5.070039 4.651817 3.402507 40 H 6.926186 6.141514 5.894712 4.628747 3.402129 41 H 4.449038 3.719563 4.034853 2.670156 2.141784 42 H 2.762320 4.151344 6.480838 6.206920 7.346633 43 H 3.051539 4.062905 6.029327 6.066405 7.330791 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254925 13.654644 12.787390 11.411861 33 H 11.073926 12.193842 12.177025 11.026344 9.779121 34 H 6.997254 8.275422 8.737817 8.029905 6.705436 35 H 8.162145 9.020720 8.931272 7.955755 6.972134 36 H 6.257552 7.314509 7.289798 6.190099 4.902513 37 H 2.915356 4.251228 5.292355 5.314223 4.314688 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624310 9.729919 9.737917 8.631992 7.368887 43 H 8.451748 9.652873 9.877452 8.943544 7.634856 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464037 4.163097 0.000000 34 H 10.130248 5.620928 6.059279 0.000000 35 H 10.053585 8.144776 6.989112 4.186854 0.000000 36 H 8.603522 6.919806 4.897448 3.974544 5.127156 37 H 6.632545 9.730290 9.760056 5.053162 7.592928 38 H 4.580539 11.775565 11.293619 6.878059 8.504295 39 H 2.671745 14.059967 13.175703 9.049538 9.917693 40 H 2.673083 13.269104 11.201523 8.647777 8.139663 41 H 4.596757 10.792083 8.889423 6.311511 6.322043 42 H 11.039109 5.196736 2.577365 4.781785 6.217929 43 H 11.230190 4.791360 3.556573 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621709 2.248053 0.000000 39 H 8.318558 4.700132 2.453234 0.000000 40 H 6.499446 6.335957 4.949131 4.294179 0.000000 41 H 4.083150 4.785242 4.287364 4.948672 2.478736 42 H 2.504246 7.485123 8.874378 10.706391 8.879215 43 H 3.185299 6.905716 8.515461 10.536000 9.359262 41 42 43 41 H 0.000000 42 H 6.531335 0.000000 43 H 6.982118 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185739 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572825299 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000008 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1758. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2342 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1758. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2347 1827. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000808 0.000000110 -0.000000272 2 9 0.000000403 0.000001428 -0.000000235 3 9 0.000000845 -0.000000311 0.000000372 4 8 -0.000000486 -0.000000163 -0.000000094 5 1 -0.000000474 -0.000000115 -0.000000110 6 7 0.000000439 -0.000000495 0.000000262 7 7 -0.000000194 -0.000000355 0.000000039 8 7 0.000000139 -0.000000568 0.000000183 9 7 -0.000000139 -0.000000127 -0.000000012 10 7 -0.000000057 -0.000000005 -0.000000091 11 6 0.000000007 -0.000000341 0.000000061 12 6 0.000000473 -0.000000645 0.000000295 13 6 0.000000111 -0.000000668 0.000000156 14 6 -0.000000035 -0.000000304 0.000000037 15 6 0.000000351 0.000000213 0.000000070 16 6 0.000000153 0.000000592 -0.000000109 17 6 0.000000400 0.000000926 -0.000000118 18 6 0.000000975 0.000000925 0.000000054 19 6 0.000001132 0.000000379 0.000000224 20 6 0.000000917 0.000000217 0.000000162 21 6 0.000000048 -0.000000200 0.000000130 22 6 -0.000000258 -0.000000051 -0.000000043 23 6 -0.000000880 0.000000200 -0.000000279 24 6 -0.000000469 0.000000055 -0.000000147 25 6 -0.000000423 0.000000039 -0.000000136 26 6 -0.000000691 0.000000169 -0.000000281 27 6 -0.000000658 0.000000024 -0.000000274 28 6 -0.000000216 0.000000001 -0.000000151 29 6 0.000000133 -0.000000027 -0.000000072 30 6 -0.000000027 -0.000000105 -0.000000021 31 6 -0.000000264 0.000000144 0.000000211 32 1 -0.000000192 -0.000000160 -0.000000024 33 1 0.000000793 -0.000000826 0.000000423 34 1 -0.000000187 0.000000640 -0.000000225 35 1 0.000001113 0.000001167 0.000000072 36 1 0.000000307 -0.000000471 0.000000192 37 1 -0.000001163 0.000000312 -0.000000418 38 1 -0.000001052 0.000000284 -0.000000363 39 1 -0.000000925 0.000000262 -0.000000299 40 1 0.000000410 -0.000000173 0.000000190 41 1 0.000000257 -0.000000189 0.000000135 42 1 0.000000398 -0.000000824 0.000000324 43 1 -0.000000207 -0.000000963 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001428 RMS 0.000000456 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 0.000000042 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 93 Trust test= 0.00D+00 RLast= 1.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00079 0.00273 0.00332 0.00686 0.01126 Eigenvalues --- 0.01305 0.01550 0.01599 0.01690 0.01832 Eigenvalues --- 0.01912 0.01988 0.01992 0.02104 0.02113 Eigenvalues --- 0.02142 0.02172 0.02202 0.02221 0.02233 Eigenvalues --- 0.02242 0.02247 0.02356 0.02409 0.02471 Eigenvalues --- 0.02497 0.02543 0.02577 0.02622 0.02826 Eigenvalues --- 0.03012 0.03788 0.04313 0.05174 0.05722 Eigenvalues --- 0.05865 0.05922 0.06606 0.06663 0.07459 Eigenvalues --- 0.08295 0.08585 0.09292 0.10630 0.12430 Eigenvalues --- 0.13099 0.14108 0.15793 0.15908 0.15994 Eigenvalues --- 0.15999 0.16002 0.16013 0.16033 0.16099 Eigenvalues --- 0.16766 0.17891 0.18975 0.19740 0.21055 Eigenvalues --- 0.22003 0.22548 0.22816 0.22946 0.23872 Eigenvalues --- 0.23958 0.24281 0.24367 0.24587 0.25003 Eigenvalues --- 0.25220 0.25868 0.25992 0.26953 0.28265 Eigenvalues --- 0.29079 0.29680 0.30864 0.31806 0.32688 Eigenvalues --- 0.33235 0.34144 0.34377 0.35004 0.35121 Eigenvalues --- 0.35239 0.35344 0.35379 0.35446 0.35470 Eigenvalues --- 0.35500 0.35629 0.35659 0.35789 0.35890 Eigenvalues --- 0.36136 0.36282 0.36746 0.41633 0.42631 Eigenvalues --- 0.42805 0.43480 0.44848 0.46133 0.46744 Eigenvalues --- 0.46927 0.48410 0.48749 0.49262 0.49707 Eigenvalues --- 0.50617 0.51440 0.51746 0.53414 0.53978 Eigenvalues --- 0.54658 0.56354 0.57386 0.59103 0.60836 Eigenvalues --- 0.64887 0.68088 1.32445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-3.64689915D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03583 0.96417 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 0.00000 3.29622 R2 3.24240 0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 -0.00000 0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 0.00000 0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 -0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 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D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.134443D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681362 5.296133 7.291137 2 9 0 -1.137524 7.905072 3.756147 3 9 0 3.818392 9.714332 3.895171 4 8 0 3.133378 5.687217 4.876687 5 1 0 3.391127 5.429054 3.965706 6 7 0 5.358893 7.366248 0.981250 7 7 0 4.540788 5.973079 2.545036 8 7 0 5.011679 7.104842 3.122678 9 7 0 2.004548 7.550149 8.468184 10 7 0 -0.402260 9.353916 15.460027 11 6 0 4.769129 6.181531 1.262308 12 6 0 5.489063 7.920776 2.171436 13 6 0 4.924411 7.275511 4.563120 14 6 0 3.515673 7.001718 5.052187 15 6 0 2.372623 8.051839 4.905980 16 6 0 1.032757 7.532463 4.538642 17 6 0 0.076657 8.366395 4.096384 18 6 0 0.271864 9.799031 4.214828 19 6 0 1.548686 10.216430 4.189305 20 6 0 2.586011 9.405637 4.365761 21 6 0 3.013400 7.630602 6.283468 22 6 0 2.262692 6.939587 7.351493 23 6 0 1.047633 5.496001 8.873041 24 6 0 1.313245 6.747715 9.348474 25 6 0 0.937734 7.291090 10.666802 26 6 0 0.270547 6.511164 11.617408 27 6 0 -0.076318 7.036741 12.849136 28 6 0 0.242475 8.363435 13.153805 29 6 0 0.909657 9.151805 12.212958 30 6 0 1.251751 8.616360 10.983044 31 6 0 -0.114402 8.912073 14.430050 32 1 0 4.500555 5.453285 0.510662 33 1 0 5.907945 8.892218 2.387990 34 1 0 0.829452 6.475505 4.642599 35 1 0 -0.577617 10.416278 4.500429 36 1 0 3.614125 8.436786 6.691008 37 1 0 0.524757 4.685892 9.358412 38 1 0 0.018049 5.479792 11.399664 39 1 0 -0.592937 6.424944 13.579514 40 1 0 1.156481 10.180351 12.449722 41 1 0 1.768428 9.220269 10.247928 42 1 0 5.254264 8.281089 4.805020 43 1 0 5.585830 6.551640 5.046400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220041 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844445 4.941163 4.201223 0.000000 5 H 3.741584 5.165584 4.307103 0.981309 0.000000 6 N 7.591066 7.084759 4.046922 4.790250 4.065932 7 N 5.582118 6.119037 4.042486 2.738451 1.906827 8 N 5.633692 6.233325 2.971551 2.934999 2.478941 9 N 2.563294 5.674670 5.374586 4.200431 5.166619 10 N 9.356166 11.816115 12.316237 11.745318 12.724532 11 C 6.831180 6.639155 4.507388 3.997970 3.126256 12 C 6.899179 6.813458 2.996539 4.225686 3.718793 13 C 4.677326 6.147732 2.759942 2.414291 2.473311 14 C 3.359555 4.914062 2.964558 1.380167 1.915521 15 C 3.709546 3.696591 2.424019 2.484158 2.966558 16 C 3.605285 2.336933 3.596439 2.816347 3.211618 17 C 4.712540 1.342690 3.982211 4.138890 4.430661 18 C 5.632623 2.404963 3.561912 5.053051 5.374807 19 C 5.817928 3.570116 2.343115 4.847423 5.134545 20 C 5.124864 4.060547 1.354810 3.793059 4.076943 21 C 2.870447 4.867531 3.270154 2.402118 3.218930 22 C 1.744284 5.041840 4.697401 2.907093 3.875387 23 C 1.715803 6.063097 7.088767 4.511956 5.438601 24 C 2.544649 6.214489 6.694408 4.943119 5.918670 25 C 3.990983 7.241604 7.747598 6.396772 7.375025 26 C 4.709917 8.107100 9.081874 7.369668 8.334117 27 C 6.083626 9.195793 10.124808 8.699615 9.670737 28 C 6.771235 9.509494 10.016707 9.166796 10.146219 29 C 6.299687 8.789935 8.829652 8.412442 9.382629 30 C 4.983840 7.644777 7.617818 7.029083 7.998680 31 C 8.201456 10.770007 11.273605 10.593136 11.572495 32 H 7.344888 6.952148 5.484229 4.581056 3.628877 33 H 7.405180 7.244650 2.704385 4.915676 4.562573 34 H 3.021824 2.588137 4.470169 2.446276 2.848757 35 H 6.253552 2.678360 4.492657 6.023045 6.396035 36 H 3.736231 5.610196 3.080674 3.329115 4.064904 37 H 2.446172 6.671707 8.122823 5.281422 6.152206 38 H 4.436253 8.101894 9.417609 7.231704 8.163575 39 H 6.781617 9.949166 11.138510 9.495729 10.454179 40 H 7.123348 9.274568 8.971248 9.024812 9.977323 41 H 4.914167 7.233086 6.693577 6.572350 7.514837 42 H 5.277913 6.488180 2.223452 3.351338 3.508537 43 H 4.675469 6.978540 3.801550 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633502 6.149436 0.000000 10 N 15.709128 14.235897 13.659401 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439641 12 C 1.319465 2.198255 1.341084 7.206126 14.606445 13 C 3.609266 2.432315 1.453140 4.883703 12.305924 14 C 4.483623 2.897372 2.443701 3.775356 11.366889 15 C 4.979091 3.820503 3.322888 3.616141 10.990145 16 C 5.603403 4.325786 4.244954 4.047961 11.164838 17 C 6.213403 5.297463 5.185948 4.847232 11.416520 18 C 6.500179 5.970748 5.560331 5.113775 11.274177 19 C 5.738714 5.446313 4.776190 5.062180 11.470801 20 C 4.827307 4.349557 3.566900 4.539913 11.489786 21 C 5.803855 4.365337 3.776259 2.407746 9.942121 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185051 7.243851 7.167196 2.301982 7.770076 24 C 9.314521 7.569932 7.250275 1.377211 6.861947 25 C 10.647169 8.982328 8.575868 2.457462 5.387564 26 C 11.821602 10.041534 9.746343 3.742173 4.826969 27 C 13.057443 11.341231 10.977082 4.877123 3.506036 28 C 13.241723 11.693386 11.178232 5.071625 2.591408 29 C 12.212092 10.805468 10.180856 4.217514 3.507910 30 C 10.884268 9.434230 8.843478 2.833378 4.829401 31 C 14.601944 13.098169 12.545894 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348907 14.522741 34 H 5.891921 4.292577 4.494134 4.143768 11.261399 35 H 7.545161 7.054336 6.641087 5.534018 11.012363 36 H 6.065609 4.910971 4.057118 2.556407 9.688558 37 H 10.036435 8.012955 8.054077 3.344586 7.738185 38 H 11.858613 9.955046 9.802328 4.101967 5.627792 39 H 13.965192 12.178629 11.883576 5.842834 3.485909 40 H 12.534165 11.280845 10.550595 4.846630 3.489213 41 H 10.109410 8.807086 8.109433 2.452049 5.647630 42 H 3.933077 3.308094 2.067046 4.951131 12.111003 43 H 4.152173 2.771943 2.082400 5.052841 12.335055 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745275 4.148145 2.689212 1.559068 0.000000 16 C 5.149744 5.060941 3.900204 2.590422 1.483216 17 C 5.901264 5.761783 4.990850 3.821352 2.454761 18 C 6.482983 5.909523 5.304304 4.364450 2.818431 19 C 5.934558 4.986823 4.492690 3.866261 2.424448 20 C 4.979185 3.930342 3.169306 2.667260 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576550 22 C 6.628352 6.181035 3.869446 2.619280 2.688815 23 C 8.499573 8.397461 6.063950 4.791381 4.901580 24 C 8.811912 8.385906 6.018198 4.834593 4.749609 25 C 10.215440 9.658278 7.290320 6.184933 5.985375 26 C 11.294866 10.883304 8.485614 7.339864 7.199699 27 C 12.588261 12.073453 9.681031 8.584639 8.373856 28 C 12.909648 12.179289 9.843982 8.843320 8.524157 29 C 11.984774 11.104889 8.840744 7.917755 7.532737 30 C 10.620408 9.802199 7.516764 6.550381 6.205301 31 C 14.307137 13.514996 11.199298 10.235781 9.880952 32 H 1.080485 3.134299 4.463472 4.898274 5.531672 33 H 3.148315 1.079842 2.883101 4.049063 4.420975 34 H 5.199408 5.468768 4.173130 2.767750 2.221615 35 H 7.550246 6.961060 6.335666 5.358981 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004135 5.731684 5.879487 38 H 11.217451 11.002300 8.604379 7.405410 7.370711 39 H 13.435943 13.014318 10.604713 9.483071 9.309754 40 H 12.417730 11.380690 9.210531 8.390055 7.932062 41 H 9.948845 8.986743 6.786704 5.913591 5.501518 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185799 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635576 2.647831 22 C 3.126719 4.172561 4.688121 4.609440 3.885941 23 C 4.788989 5.656714 6.388805 6.668650 6.161772 24 C 4.881494 5.633270 6.062122 6.221290 5.788948 25 C 6.133647 6.713279 6.954215 7.133641 6.847718 26 C 7.192561 7.748888 8.099892 8.398770 8.144061 27 C 8.398815 8.854493 9.072086 9.367162 9.201484 28 C 8.691150 9.058939 9.053569 9.246731 9.154675 29 C 7.844268 8.196922 8.049581 8.119162 8.028269 30 C 6.538586 6.990667 6.940291 6.985935 6.796444 31 C 10.052823 10.349827 10.260928 10.456580 10.431958 32 H 5.707296 6.396444 7.105504 6.703246 5.843659 33 H 5.499246 6.099101 5.993752 4.899124 3.900054 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376972 3.700228 2.720747 37 H 5.620606 6.437068 7.257038 7.639041 7.172958 38 H 7.233029 7.853268 8.387020 8.761727 8.454732 39 H 9.252396 9.702955 9.991480 10.350745 10.192325 40 H 8.343369 8.615957 8.291045 8.269801 8.245857 41 H 5.998821 6.436823 6.242833 6.143903 5.941608 42 H 4.295639 5.226572 5.241830 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727601 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214921 4.270555 2.796157 29 C 6.472917 5.509851 4.953685 3.761356 2.419432 30 C 5.114797 4.125741 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704825 4.230439 32 H 6.346466 7.349428 9.047313 9.483745 10.918718 33 H 5.014461 6.460419 8.787083 8.611534 9.788020 34 H 2.965860 3.099622 4.347836 4.738504 6.080125 35 H 4.882072 5.318205 6.780140 6.366888 7.077234 36 H 1.084846 2.122314 4.471730 3.899890 4.927740 37 H 4.931526 3.482425 1.079472 2.207470 2.944400 38 H 6.306630 4.853567 2.728394 2.737250 2.159562 39 H 8.227488 6.870787 5.070039 4.651817 3.402507 40 H 6.926186 6.141514 5.894712 4.628747 3.402129 41 H 4.449039 3.719563 4.034853 2.670156 2.141784 42 H 2.762320 4.151344 6.480838 6.206920 7.346633 43 H 3.051539 4.062905 6.029327 6.066405 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418753 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254925 13.654644 12.787390 11.411861 33 H 11.073926 12.193842 12.177025 11.026345 9.779121 34 H 6.997257 8.275425 8.737818 8.029904 6.705434 35 H 8.162149 9.020725 8.931273 7.955751 6.972130 36 H 6.257551 7.314508 7.289798 6.190100 4.902513 37 H 2.915356 4.251228 5.292355 5.314223 4.314688 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624308 9.729918 9.737917 8.631993 7.368888 43 H 8.451745 9.652871 9.877452 8.943545 7.634858 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464037 4.163096 0.000000 34 H 10.130248 5.620928 6.059279 0.000000 35 H 10.053585 8.144776 6.989112 4.186854 0.000000 36 H 8.603522 6.919806 4.897448 3.974544 5.127156 37 H 6.632544 9.730290 9.760056 5.053162 7.592928 38 H 4.580539 11.775565 11.293618 6.878063 8.504302 39 H 2.671745 14.059967 13.175702 9.049542 9.917700 40 H 2.673083 13.269105 11.201524 8.647774 8.139657 41 H 4.596757 10.792083 8.889424 6.311508 6.322034 42 H 11.039109 5.196736 2.577365 4.781785 6.217929 43 H 11.230190 4.791360 3.556573 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621708 2.248053 0.000000 39 H 8.318557 4.700132 2.453234 0.000000 40 H 6.499447 6.335957 4.949131 4.294179 0.000000 41 H 4.083151 4.785242 4.287364 4.948672 2.478736 42 H 2.504246 7.485123 8.874376 10.706390 8.879217 43 H 3.185299 6.905716 8.515457 10.535997 9.359265 41 42 43 41 H 0.000000 42 H 6.531337 0.000000 43 H 6.982122 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185739 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572643166 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000005 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3011. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2157 1845. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 978. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3324 1223. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000787 0.000000126 -0.000000255 2 9 0.000000383 0.000001421 -0.000000230 3 9 0.000000934 -0.000000279 0.000000348 4 8 -0.000000471 -0.000000122 -0.000000092 5 1 -0.000000478 -0.000000123 -0.000000119 6 7 0.000000405 -0.000000484 0.000000252 7 7 -0.000000181 -0.000000359 0.000000036 8 7 0.000000159 -0.000000578 0.000000200 9 7 -0.000000143 -0.000000096 -0.000000042 10 7 -0.000000115 0.000000044 0.000000004 11 6 -0.000000012 -0.000000333 0.000000055 12 6 0.000000488 -0.000000650 0.000000294 13 6 0.000000089 -0.000000681 0.000000177 14 6 -0.000000048 -0.000000287 0.000000054 15 6 0.000000329 0.000000149 0.000000056 16 6 0.000000168 0.000000599 -0.000000098 17 6 0.000000464 0.000000957 -0.000000103 18 6 0.000000970 0.000000895 0.000000069 19 6 0.000001054 0.000000459 0.000000191 20 6 0.000000858 0.000000123 0.000000220 21 6 0.000000057 -0.000000217 0.000000081 22 6 -0.000000253 -0.000000069 -0.000000052 23 6 -0.000000865 0.000000167 -0.000000291 24 6 -0.000000481 0.000000041 -0.000000147 25 6 -0.000000410 0.000000042 -0.000000134 26 6 -0.000000762 0.000000169 -0.000000227 27 6 -0.000000670 0.000000226 -0.000000237 28 6 -0.000000249 0.000000049 -0.000000054 29 6 0.000000079 -0.000000142 0.000000091 30 6 0.000000024 -0.000000061 0.000000047 31 6 -0.000000136 -0.000000023 -0.000000172 32 1 -0.000000199 -0.000000155 -0.000000022 33 1 0.000000798 -0.000000821 0.000000425 34 1 -0.000000186 0.000000672 -0.000000218 35 1 0.000001137 0.000001152 0.000000054 36 1 0.000000305 -0.000000470 0.000000196 37 1 -0.000001162 0.000000309 -0.000000410 38 1 -0.000001088 0.000000285 -0.000000392 39 1 -0.000000951 0.000000280 -0.000000359 40 1 0.000000445 -0.000000219 0.000000174 41 1 0.000000305 -0.000000205 0.000000136 42 1 0.000000401 -0.000000829 0.000000322 43 1 -0.000000203 -0.000000960 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001421 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000029 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 94 DE= -6.37D-12 DEPred=-3.13D-12 R= 2.03D+00 Trust test= 2.03D+00 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00079 0.00242 0.00329 0.00705 0.01085 Eigenvalues --- 0.01318 0.01561 0.01613 0.01659 0.01831 Eigenvalues --- 0.01912 0.01981 0.01989 0.02107 0.02113 Eigenvalues --- 0.02142 0.02172 0.02202 0.02216 0.02233 Eigenvalues --- 0.02233 0.02247 0.02312 0.02406 0.02491 Eigenvalues --- 0.02499 0.02544 0.02579 0.02619 0.02837 Eigenvalues --- 0.03049 0.03835 0.04378 0.05295 0.05711 Eigenvalues --- 0.05862 0.05902 0.06596 0.06657 0.07470 Eigenvalues --- 0.08277 0.08584 0.09292 0.10464 0.12272 Eigenvalues --- 0.13106 0.14327 0.15753 0.15892 0.15995 Eigenvalues --- 0.15998 0.16002 0.16011 0.16035 0.16099 Eigenvalues --- 0.16712 0.17898 0.19020 0.19769 0.21017 Eigenvalues --- 0.21978 0.22522 0.22781 0.22938 0.23865 Eigenvalues --- 0.24009 0.24269 0.24352 0.24579 0.25002 Eigenvalues --- 0.25207 0.25857 0.26028 0.27110 0.28283 Eigenvalues --- 0.29227 0.29672 0.30748 0.31807 0.32701 Eigenvalues --- 0.33201 0.34249 0.34377 0.35008 0.35127 Eigenvalues --- 0.35285 0.35344 0.35379 0.35443 0.35469 Eigenvalues --- 0.35506 0.35621 0.35661 0.35777 0.35892 Eigenvalues --- 0.36131 0.36283 0.36753 0.41619 0.42730 Eigenvalues --- 0.43110 0.43434 0.44591 0.46136 0.46798 Eigenvalues --- 0.46995 0.48436 0.48835 0.49155 0.49780 Eigenvalues --- 0.50575 0.51455 0.51733 0.53413 0.54249 Eigenvalues --- 0.54714 0.56366 0.57461 0.59107 0.60643 Eigenvalues --- 0.64888 0.68079 1.32363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.50707817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48393 0.51607 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 -0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 0.00000 0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 0.00000 2.53428 R12 2.74604 0.00000 -0.00000 0.00000 0.00000 2.74604 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.694880D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681355 5.296137 7.291134 2 9 0 -1.137526 7.905069 3.756140 3 9 0 3.818388 9.714333 3.895165 4 8 0 3.133378 5.687219 4.876688 5 1 0 3.391129 5.429055 3.965708 6 7 0 5.358901 7.366244 0.981253 7 7 0 4.540795 5.973077 2.545041 8 7 0 5.011681 7.104843 3.122681 9 7 0 2.004543 7.550151 8.468183 10 7 0 -0.402247 9.353911 15.460034 11 6 0 4.769139 6.181527 1.262312 12 6 0 5.489067 7.920775 2.171438 13 6 0 4.924409 7.275515 4.563122 14 6 0 3.515670 7.001720 5.052187 15 6 0 2.372619 8.051840 4.905976 16 6 0 1.032755 7.532462 4.538637 17 6 0 0.076654 8.366393 4.096379 18 6 0 0.271860 9.799029 4.214824 19 6 0 1.548681 10.216429 4.189301 20 6 0 2.586007 9.405637 4.365757 21 6 0 3.013395 7.630605 6.283466 22 6 0 2.262686 6.939590 7.351491 23 6 0 1.047627 5.496003 8.873039 24 6 0 1.313240 6.747717 9.348473 25 6 0 0.937732 7.291091 10.666801 26 6 0 0.270543 6.511165 11.617406 27 6 0 -0.076318 7.036741 12.849136 28 6 0 0.242481 8.363433 13.153809 29 6 0 0.909665 9.151803 12.212963 30 6 0 1.251755 8.616359 10.983047 31 6 0 -0.114392 8.912069 14.430055 32 1 0 4.500568 5.453278 0.510667 33 1 0 5.907946 8.892219 2.387991 34 1 0 0.829451 6.475504 4.642592 35 1 0 -0.577623 10.416276 4.500425 36 1 0 3.614118 8.436790 6.691007 37 1 0 0.524752 4.685894 9.358410 38 1 0 0.018040 5.479795 11.399661 39 1 0 -0.592939 6.424944 13.579513 40 1 0 1.156494 10.180347 12.449729 41 1 0 1.768435 9.220268 10.247932 42 1 0 5.254260 8.281094 4.805021 43 1 0 5.585828 6.551646 5.046406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220038 0.000000 3 F 5.968247 5.277674 0.000000 4 O 2.844445 4.941164 4.201223 0.000000 5 H 3.741584 5.165586 4.307103 0.981309 0.000000 6 N 7.591066 7.084764 4.046923 4.790249 4.065932 7 N 5.582118 6.119042 4.042487 2.738451 1.906827 8 N 5.633692 6.233328 2.971552 2.934999 2.478941 9 N 2.563294 5.674673 5.374589 4.200431 5.166619 10 N 9.356166 11.816129 12.316243 11.745317 12.724532 11 C 6.831180 6.639161 4.507389 3.997970 3.126256 12 C 6.899180 6.813461 2.996540 4.225686 3.718792 13 C 4.677327 6.147733 2.759943 2.414291 2.473311 14 C 3.359555 4.914063 2.964558 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484158 2.966558 16 C 3.605284 2.336933 3.596438 2.816348 3.211619 17 C 4.712537 1.342690 3.982210 4.138891 4.430664 18 C 5.632619 2.404963 3.561912 5.053052 5.374810 19 C 5.817925 3.570115 2.343115 4.847423 5.134546 20 C 5.124863 4.060547 1.354810 3.793059 4.076944 21 C 2.870447 4.867530 3.270155 2.402118 3.218930 22 C 1.744284 5.041839 4.697403 2.907093 3.875387 23 C 1.715803 6.063097 7.088769 4.511955 5.438601 24 C 2.544649 6.214492 6.694411 4.943118 5.918669 25 C 3.990983 7.241610 7.747602 6.396771 7.375024 26 C 4.709917 8.107104 9.081877 7.369667 8.334117 27 C 6.083626 9.195800 10.124812 8.699614 9.670736 28 C 6.771235 9.509506 10.016712 9.166795 10.146218 29 C 6.299687 8.789948 8.829658 8.412441 9.382629 30 C 4.983840 7.644788 7.617823 7.029082 7.998680 31 C 8.201456 10.770020 11.273611 10.593135 11.572495 32 H 7.344888 6.952156 5.484231 4.581056 3.628877 33 H 7.405180 7.244651 2.704385 4.915676 4.562572 34 H 3.021824 2.588137 4.470168 2.446276 2.848758 35 H 6.253548 2.678360 4.492657 6.023045 6.396037 36 H 3.736232 5.610196 3.080677 3.329115 4.064904 37 H 2.446172 6.671708 8.122824 5.281422 6.152206 38 H 4.436253 8.101895 9.417611 7.231703 8.163575 39 H 6.781617 9.949172 11.138513 9.495728 10.454178 40 H 7.123348 9.274584 8.971254 9.024811 9.977323 41 H 4.914167 7.233099 6.693583 6.572349 7.514837 42 H 5.277914 6.488180 2.223452 3.351338 3.508536 43 H 4.675470 6.978541 3.801551 2.605869 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633502 6.149436 0.000000 10 N 15.709129 14.235896 13.659399 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439642 12 C 1.319465 2.198255 1.341084 7.206126 14.606444 13 C 3.609266 2.432315 1.453140 4.883701 12.305920 14 C 4.483623 2.897373 2.443701 3.775356 11.366888 15 C 4.979093 3.820505 3.322889 3.616142 10.990150 16 C 5.603405 4.325789 4.244955 4.047964 11.164847 17 C 6.213408 5.297468 5.185951 4.847234 11.416532 18 C 6.500185 5.970753 5.560335 5.113776 11.274187 19 C 5.738720 5.446318 4.776193 5.062181 11.470809 20 C 4.827310 4.349560 3.566902 4.539915 11.489792 21 C 5.803856 4.365338 3.776260 2.407746 9.942121 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185051 7.243851 7.167196 2.301982 7.770076 24 C 9.314522 7.569932 7.250275 1.377211 6.861947 25 C 10.647170 8.982328 8.575867 2.457462 5.387564 26 C 11.821603 10.041534 9.746343 3.742173 4.826969 27 C 13.057443 11.341230 10.977081 4.877123 3.506036 28 C 13.241724 11.693385 11.178231 5.071625 2.591408 29 C 12.212093 10.805467 10.180855 4.217514 3.507910 30 C 10.884269 9.434229 8.843477 2.833378 4.829401 31 C 14.601945 13.098168 12.545892 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209136 33 H 2.146849 3.227252 2.130206 7.348907 14.522740 34 H 5.891921 4.292578 4.494134 4.143772 11.261409 35 H 7.545168 7.054342 6.641090 5.534018 11.012375 36 H 6.065610 4.910972 4.057119 2.556406 9.688557 37 H 10.036435 8.012954 8.054077 3.344586 7.738186 38 H 11.858613 9.955046 9.802327 4.101967 5.627792 39 H 13.965193 12.178628 11.883576 5.842834 3.485909 40 H 12.534166 11.280844 10.550593 4.846630 3.489213 41 H 10.109411 8.807086 8.109431 2.452049 5.647630 42 H 3.933077 3.308094 2.067046 4.951130 12.110999 43 H 4.152172 2.771943 2.082400 5.052838 12.335046 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075175 3.610771 1.516144 0.000000 15 C 4.745278 4.148147 2.689212 1.559068 0.000000 16 C 5.149747 5.060942 3.900204 2.590422 1.483216 17 C 5.901270 5.761786 4.990851 3.821353 2.454761 18 C 6.482990 5.909527 5.304305 4.364450 2.818431 19 C 5.934564 4.986827 4.492690 3.866261 2.424448 20 C 4.979188 3.930344 3.169306 2.667260 1.473139 21 C 5.513116 4.808526 2.595698 1.470995 1.576550 22 C 6.628353 6.181036 3.869446 2.619280 2.688815 23 C 8.499574 8.397461 6.063949 4.791381 4.901580 24 C 8.811912 8.385906 6.018197 4.834593 4.749610 25 C 10.215440 9.658278 7.290318 6.184933 5.985378 26 C 11.294866 10.883304 8.485612 7.339864 7.199701 27 C 12.588262 12.073452 9.681028 8.584639 8.373859 28 C 12.909649 12.179289 9.843978 8.843320 8.524161 29 C 11.984774 11.104889 8.840740 7.917754 7.532742 30 C 10.620409 9.802199 7.516760 6.550380 6.205305 31 C 14.307138 13.514996 11.199294 10.235781 9.880957 32 H 1.080485 3.134299 4.463472 4.898275 5.531675 33 H 3.148315 1.079842 2.883101 4.049063 4.420975 34 H 5.199409 5.468768 4.173130 2.767750 2.221615 35 H 7.550253 6.961064 6.335666 5.358981 3.802493 36 H 5.990910 4.920183 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004135 5.731684 5.879487 38 H 11.217451 11.002300 8.604378 7.405410 7.370712 39 H 13.435943 13.014318 10.604711 9.483071 9.309757 40 H 12.417731 11.380690 9.210526 8.390054 7.932068 41 H 9.948846 8.986742 6.786700 5.913591 5.501523 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185799 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734860 4.061694 3.635574 2.647831 22 C 3.126720 4.172561 4.688120 4.609439 3.885941 23 C 4.788990 5.656714 6.388804 6.668649 6.161773 24 C 4.881497 5.633272 6.062123 6.221290 5.788950 25 C 6.133652 6.713284 6.954219 7.133644 6.847721 26 C 7.192564 7.748892 8.099894 8.398771 8.144063 27 C 8.398820 8.854498 9.072090 9.367165 9.201488 28 C 8.691158 9.058948 9.053577 9.246737 9.154680 29 C 7.844277 8.196933 8.049591 8.119169 8.028275 30 C 6.538594 6.990676 6.940299 6.985941 6.796449 31 C 10.052831 10.349837 10.260938 10.456587 10.431964 32 H 5.707300 6.396451 7.105512 6.703253 5.843663 33 H 5.499246 6.099102 5.993755 4.899127 3.900056 34 H 1.081341 2.107253 3.397016 3.836312 3.427508 35 H 3.303204 2.189372 1.088201 2.158217 3.323865 36 H 3.480509 4.387562 4.376970 3.700227 2.720747 37 H 5.620607 6.437067 7.257037 7.639040 7.172959 38 H 7.233030 7.853268 8.387019 8.761726 8.454732 39 H 9.252401 9.702960 9.991483 10.350748 10.192328 40 H 8.343379 8.615970 8.291058 8.269811 8.245865 41 H 5.998830 6.436834 6.242844 6.143911 5.941614 42 H 4.295639 5.226572 5.241829 4.225630 2.928673 43 H 4.685115 5.877658 6.282936 5.519404 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727601 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214921 4.270555 2.796157 29 C 6.472917 5.509851 4.953685 3.761356 2.419432 30 C 5.114797 4.125741 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704826 4.230439 32 H 6.346467 7.349429 9.047314 9.483746 10.918718 33 H 5.014462 6.460419 8.787083 8.611534 9.788020 34 H 2.965861 3.099624 4.347838 4.738509 6.080132 35 H 4.882069 5.318203 6.780138 6.366888 7.077237 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931526 3.482425 1.079472 2.207470 2.944400 38 H 6.306630 4.853567 2.728393 2.737250 2.159562 39 H 8.227488 6.870787 5.070039 4.651817 3.402507 40 H 6.926186 6.141514 5.894712 4.628747 3.402129 41 H 4.449038 3.719563 4.034853 2.670156 2.141784 42 H 2.762320 4.151344 6.480838 6.206919 7.346631 43 H 3.051538 4.062904 6.029326 6.066402 7.330785 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418753 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254926 13.654645 12.787392 11.411863 33 H 11.073926 12.193842 12.177025 11.026344 9.779121 34 H 6.997262 8.275431 8.737826 8.029914 6.705443 35 H 8.162150 9.020728 8.931281 7.955762 6.972138 36 H 6.257550 7.314507 7.289796 6.190097 4.902511 37 H 2.915356 4.251228 5.292355 5.314223 4.314688 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624307 9.729916 9.737914 8.631990 7.368885 43 H 8.451741 9.652865 9.877444 8.943537 7.634850 31 32 33 34 35 31 C 0.000000 32 H 15.066866 0.000000 33 H 13.464036 4.163096 0.000000 34 H 10.130258 5.620929 6.059278 0.000000 35 H 10.053595 8.144785 6.989115 4.186855 0.000000 36 H 8.603520 6.919807 4.897449 3.974545 5.127153 37 H 6.632545 9.730290 9.760056 5.053165 7.592925 38 H 4.580539 11.775565 11.293619 6.878066 8.504299 39 H 2.671745 14.059967 13.175702 9.049547 9.917702 40 H 2.673083 13.269107 11.201524 8.647785 8.139672 41 H 4.596757 10.792085 8.889423 6.311517 6.322046 42 H 11.039105 5.196736 2.577365 4.781785 6.217928 43 H 11.230182 4.791360 3.556573 4.774095 7.295312 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621708 2.248053 0.000000 39 H 8.318556 4.700132 2.453234 0.000000 40 H 6.499445 6.335957 4.949132 4.294179 0.000000 41 H 4.083149 4.785242 4.287364 4.948672 2.478736 42 H 2.504246 7.485123 8.874376 10.706388 8.879212 43 H 3.185297 6.905715 8.515455 10.535992 9.359255 41 42 43 41 H 0.000000 42 H 6.531333 0.000000 43 H 6.982113 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185735 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3570108244 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1769. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2256 183. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1769. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3122 2939. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 2 cycles NFock= 2 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 -0.000000789 0.000000118 -0.000000263 2 9 0.000000358 0.000001408 -0.000000224 3 9 0.000000945 -0.000000252 0.000000368 4 8 -0.000000454 -0.000000117 -0.000000127 5 1 -0.000000495 -0.000000113 -0.000000100 6 7 0.000000364 -0.000000473 0.000000233 7 7 -0.000000202 -0.000000397 0.000000031 8 7 0.000000148 -0.000000578 0.000000204 9 7 -0.000000144 -0.000000096 -0.000000037 10 7 -0.000000167 0.000000070 0.000000020 11 6 -0.000000042 -0.000000281 0.000000069 12 6 0.000000550 -0.000000675 0.000000283 13 6 0.000000104 -0.000000697 0.000000222 14 6 -0.000000044 -0.000000303 0.000000044 15 6 0.000000309 0.000000158 0.000000033 16 6 0.000000208 0.000000582 -0.000000063 17 6 0.000000464 0.000001002 -0.000000098 18 6 0.000000970 0.000000851 0.000000073 19 6 0.000001100 0.000000542 0.000000194 20 6 0.000000807 0.000000055 0.000000180 21 6 0.000000054 -0.000000239 0.000000052 22 6 -0.000000219 -0.000000078 -0.000000036 23 6 -0.000000836 0.000000165 -0.000000295 24 6 -0.000000481 0.000000055 -0.000000149 25 6 -0.000000381 0.000000043 -0.000000117 26 6 -0.000000745 0.000000169 -0.000000221 27 6 -0.000000643 0.000000289 -0.000000191 28 6 -0.000000282 0.000000068 -0.000000017 29 6 0.000000019 -0.000000147 0.000000142 30 6 0.000000018 -0.000000074 0.000000057 31 6 -0.000000060 -0.000000094 -0.000000311 32 1 -0.000000213 -0.000000146 -0.000000013 33 1 0.000000806 -0.000000807 0.000000437 34 1 -0.000000193 0.000000678 -0.000000204 35 1 0.000001142 0.000001147 0.000000040 36 1 0.000000296 -0.000000460 0.000000197 37 1 -0.000001178 0.000000305 -0.000000413 38 1 -0.000001056 0.000000270 -0.000000382 39 1 -0.000000918 0.000000277 -0.000000362 40 1 0.000000397 -0.000000224 0.000000145 41 1 0.000000272 -0.000000192 0.000000114 42 1 0.000000393 -0.000000839 0.000000311 43 1 -0.000000184 -0.000000970 0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001408 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000046 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 95 DE= -2.46D-11 DEPred=-1.69D-12 R= 1.45D+01 Trust test= 1.45D+01 RLast= 1.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00085 0.00241 0.00306 0.00712 0.01111 Eigenvalues --- 0.01352 0.01561 0.01594 0.01671 0.01831 Eigenvalues --- 0.01910 0.01980 0.01996 0.02108 0.02114 Eigenvalues --- 0.02141 0.02172 0.02202 0.02219 0.02232 Eigenvalues --- 0.02233 0.02246 0.02367 0.02405 0.02478 Eigenvalues --- 0.02503 0.02543 0.02581 0.02616 0.02831 Eigenvalues --- 0.03149 0.03817 0.04230 0.05128 0.05700 Eigenvalues --- 0.05867 0.05898 0.06592 0.06658 0.07466 Eigenvalues --- 0.08319 0.08635 0.09292 0.10588 0.12364 Eigenvalues --- 0.13054 0.14035 0.15793 0.15904 0.15995 Eigenvalues --- 0.16000 0.16002 0.16011 0.16031 0.16100 Eigenvalues --- 0.16809 0.17886 0.19008 0.19742 0.21008 Eigenvalues --- 0.21994 0.22443 0.22779 0.22943 0.23856 Eigenvalues --- 0.23932 0.24301 0.24361 0.24615 0.25004 Eigenvalues --- 0.25238 0.25872 0.26030 0.26908 0.28296 Eigenvalues --- 0.29006 0.29671 0.30814 0.31809 0.32693 Eigenvalues --- 0.33217 0.34128 0.34381 0.35010 0.35127 Eigenvalues --- 0.35215 0.35343 0.35379 0.35446 0.35471 Eigenvalues --- 0.35512 0.35626 0.35656 0.35765 0.35891 Eigenvalues --- 0.36131 0.36282 0.36710 0.41716 0.42528 Eigenvalues --- 0.42782 0.43314 0.44851 0.46140 0.46810 Eigenvalues --- 0.46972 0.48414 0.48712 0.49329 0.49707 Eigenvalues --- 0.50605 0.51481 0.51722 0.53432 0.54242 Eigenvalues --- 0.54676 0.56335 0.57524 0.59120 0.60781 Eigenvalues --- 0.64894 0.68097 1.32037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-4.36628646D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65074 0.34926 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 -0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 0.00000 0.00000 2.74604 R13 2.45404 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0.00000 0.00000 0.00000 -0.00000 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 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 0.000020 0.000004 NO Predicted change in Energy=-9.941284D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681388 5.296123 7.291147 2 9 0 -1.137522 7.905069 3.756166 3 9 0 3.818397 9.714330 3.895178 4 8 0 3.133382 5.687214 4.876686 5 1 0 3.391122 5.429055 3.965702 6 7 0 5.358879 7.366259 0.981241 7 7 0 4.540769 5.973088 2.545024 8 7 0 5.011673 7.104844 3.122670 9 7 0 2.004557 7.550145 8.468187 10 7 0 -0.402293 9.353930 15.460010 11 6 0 4.769105 6.181546 1.262296 12 6 0 5.489061 7.920778 2.171430 13 6 0 4.924414 7.275507 4.563113 14 6 0 3.515679 7.001713 5.052187 15 6 0 2.372628 8.051837 4.905988 16 6 0 1.032761 7.532461 4.538657 17 6 0 0.076661 8.366393 4.096398 18 6 0 0.271869 9.799028 4.214839 19 6 0 1.548690 10.216427 4.189312 20 6 0 2.586016 9.405634 4.365768 21 6 0 3.013413 7.630596 6.283471 22 6 0 2.262708 6.939580 7.351499 23 6 0 1.047655 5.495992 8.873050 24 6 0 1.313257 6.747710 9.348479 25 6 0 0.937738 7.291089 10.666802 26 6 0 0.270540 6.511167 11.617404 27 6 0 -0.076334 7.036748 12.849128 28 6 0 0.242461 8.363441 13.153797 29 6 0 0.909653 9.151807 12.212954 30 6 0 1.251756 8.616359 10.983045 31 6 0 -0.114427 8.912083 14.430037 32 1 0 4.500520 5.453306 0.510647 33 1 0 5.907953 8.892216 2.387987 34 1 0 0.829456 6.475504 4.642617 35 1 0 -0.577612 10.416276 4.500439 36 1 0 3.614140 8.436779 6.691010 37 1 0 0.524784 4.685881 9.358423 38 1 0 0.018039 5.479796 11.399660 39 1 0 -0.592962 6.424954 13.579502 40 1 0 1.156479 10.180353 12.449718 41 1 0 1.768442 9.220264 10.247932 42 1 0 5.254271 8.281083 4.805015 43 1 0 5.585835 6.551632 5.046386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220052 0.000000 3 F 5.968246 5.277677 0.000000 4 O 2.844444 4.941160 4.201222 0.000000 5 H 3.741584 5.165574 4.307101 0.981309 0.000000 6 N 7.591068 7.084754 4.046919 4.790252 4.065935 7 N 5.582117 6.119019 4.042477 2.738450 1.906826 8 N 5.633691 6.233319 2.971547 2.935000 2.478943 9 N 2.563294 5.674660 5.374581 4.200433 5.166619 10 N 9.356166 11.816079 12.316227 11.745320 12.724534 11 C 6.831180 6.639138 4.507380 3.997971 3.126258 12 C 6.899181 6.813459 2.996540 4.225689 3.718796 13 C 4.677323 6.147730 2.759940 2.414290 2.473312 14 C 3.359554 4.914061 2.964557 1.380167 1.915521 15 C 3.709549 3.696591 2.424019 2.484159 2.966556 16 C 3.605291 2.336933 3.596440 2.816347 3.211613 17 C 4.712550 1.342690 3.982212 4.138888 4.430653 18 C 5.632634 2.404962 3.561912 5.053050 5.374800 19 C 5.817936 3.570116 2.343114 4.847423 5.134539 20 C 5.124869 4.060547 1.354810 3.793059 4.076939 21 C 2.870447 4.867531 3.270151 2.402118 3.218929 22 C 1.744284 5.041839 4.697399 2.907093 3.875387 23 C 1.715803 6.063097 7.088765 4.511956 5.438601 24 C 2.544649 6.214480 6.694404 4.943120 5.918670 25 C 3.990984 7.241586 7.747592 6.396773 7.375026 26 C 4.709917 8.107075 9.081867 7.369670 8.334119 27 C 6.083626 9.195763 10.124801 8.699617 9.670738 28 C 6.771235 9.509465 10.016699 9.166798 10.146220 29 C 6.299687 8.789912 8.829645 8.412444 9.382630 30 C 4.983840 7.644760 7.617811 7.029084 7.998681 31 C 8.201455 10.769974 11.273596 10.593137 11.572496 32 H 7.344889 6.952125 5.484219 4.581056 3.628878 33 H 7.405182 7.244659 2.704393 4.915679 4.562577 34 H 3.021827 2.588137 4.470171 2.446276 2.848755 35 H 6.253567 2.678359 4.492657 6.023045 6.396028 36 H 3.736230 5.610198 3.080671 3.329115 4.064904 37 H 2.446172 6.671710 8.122821 5.281422 6.152206 38 H 4.436253 8.101868 9.417603 7.231706 8.163577 39 H 6.781618 9.949132 11.138502 9.495731 10.454181 40 H 7.123348 9.274546 8.971240 9.024813 9.977324 41 H 4.914167 7.233076 6.693571 6.572350 7.514837 42 H 5.277910 6.488180 2.223451 3.351337 3.508537 43 H 4.675464 6.978537 3.801549 2.605866 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633501 6.149438 0.000000 10 N 15.709127 14.235898 13.659406 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838409 15.439640 12 C 1.319465 2.198255 1.341084 7.206128 14.606448 13 C 3.609266 2.432316 1.453140 4.883707 12.305934 14 C 4.483624 2.897369 2.443700 3.775357 11.366890 15 C 4.979091 3.820495 3.322886 3.616135 10.990132 16 C 5.603402 4.325775 4.244951 4.047951 11.164815 17 C 6.213397 5.297446 5.185942 4.847224 11.416492 18 C 6.500168 5.970729 5.560324 5.113771 11.274151 19 C 5.738704 5.446296 4.776183 5.062178 11.470783 20 C 4.827302 4.349545 3.566895 4.539909 11.489772 21 C 5.803855 4.365334 3.776258 2.407746 9.942122 22 C 7.095668 5.406095 5.046495 1.298624 8.870134 23 C 9.185053 7.243851 7.167197 2.301982 7.770076 24 C 9.314522 7.569931 7.250277 1.377212 6.861947 25 C 10.647170 8.982329 8.575871 2.457462 5.387563 26 C 11.821604 10.041536 9.746348 3.742173 4.826969 27 C 13.057444 11.341233 10.977087 4.877123 3.506036 28 C 13.241723 11.693387 11.178236 5.071625 2.591407 29 C 12.212091 10.805467 10.180859 4.217514 3.507909 30 C 10.884268 9.434229 8.843480 2.833378 4.829400 31 C 14.601944 13.098170 12.545898 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599360 16.209130 33 H 2.146849 3.227252 2.130206 7.348910 14.522747 34 H 5.891926 4.292571 4.494135 4.143754 11.261373 35 H 7.545150 7.054317 6.641080 5.534016 11.012334 36 H 6.065607 4.910968 4.057117 2.556410 9.688563 37 H 10.036437 8.012954 8.054078 3.344586 7.738185 38 H 11.858615 9.955049 9.802333 4.101967 5.627792 39 H 13.965194 12.178632 11.883582 5.842834 3.485909 40 H 12.534163 11.280844 10.550597 4.846630 3.489212 41 H 10.109408 8.807084 8.109433 2.452049 5.647629 42 H 3.933077 3.308093 2.067046 4.951135 12.111013 43 H 4.152172 2.771946 2.082400 5.052850 12.335076 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075173 3.610773 1.516144 0.000000 15 C 4.745270 4.148149 2.689212 1.559069 0.000000 16 C 5.149735 5.060944 3.900203 2.590422 1.483215 17 C 5.901248 5.761784 4.990849 3.821352 2.454761 18 C 6.482964 5.909521 5.304304 4.364450 2.818431 19 C 5.934540 4.986820 4.492689 3.866262 2.424449 20 C 4.979173 3.930342 3.169305 2.667261 1.473139 21 C 5.513112 4.808526 2.595698 1.470995 1.576549 22 C 6.628351 6.181037 3.869447 2.619280 2.688814 23 C 8.499574 8.397463 6.063950 4.791381 4.901579 24 C 8.811911 8.385908 6.018202 4.834594 4.749604 25 C 10.215439 9.658281 7.290326 6.184934 5.985367 26 C 11.294866 10.883308 8.485622 7.339866 7.199690 27 C 12.588261 12.073457 9.681039 8.584641 8.373845 28 C 12.909647 12.179292 9.843990 8.843322 8.524146 29 C 11.984771 11.104892 8.840751 7.917756 7.532728 30 C 10.620406 9.802201 7.516770 6.550381 6.205293 31 C 14.307136 13.515000 11.199308 10.235783 9.880940 32 H 1.080485 3.134299 4.463472 4.898271 5.531664 33 H 3.148315 1.079842 2.883101 4.049067 4.420982 34 H 5.199406 5.468775 4.173130 2.767750 2.221615 35 H 7.550225 6.961057 6.335666 5.358983 3.802494 36 H 5.990906 4.920182 2.755597 2.180561 2.208129 37 H 9.262751 9.314584 7.004135 5.731683 5.879486 38 H 11.217452 11.002305 8.604387 7.405412 7.370703 39 H 13.435944 13.014323 10.604723 9.483073 9.309743 40 H 12.417727 11.380692 9.210538 8.390055 7.932053 41 H 9.948841 8.986743 6.786708 5.913592 5.501511 42 H 4.146601 2.668467 1.085590 2.172690 2.892510 43 H 3.888876 3.185797 1.093172 2.118526 3.548947 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450716 0.000000 19 C 2.755341 2.366037 1.343558 0.000000 20 C 2.439522 2.729368 2.352194 1.328370 0.000000 21 C 2.641399 3.734862 4.061699 3.635579 2.647832 22 C 3.126716 4.172562 4.688125 4.609444 3.885941 23 C 4.788986 5.656715 6.388810 6.668654 6.161773 24 C 4.881485 5.633263 6.062119 6.221288 5.788945 25 C 6.133633 6.713266 6.954205 7.133634 6.847711 26 C 7.192544 7.748869 8.099877 8.398760 8.144053 27 C 8.398795 8.854470 9.072066 9.367148 9.201474 28 C 8.691131 9.058917 9.053549 9.246717 9.154664 29 C 7.844252 8.196904 8.049566 8.119151 8.028260 30 C 6.538573 6.990653 6.940281 6.985928 6.796437 31 C 10.052801 10.349801 10.260905 10.456563 10.431946 32 H 5.707284 6.396422 7.105478 6.703223 5.843644 33 H 5.499255 6.099109 5.993758 4.899130 3.900062 34 H 1.081341 2.107253 3.397015 3.836313 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387565 4.376977 3.700233 2.720749 37 H 5.620605 6.437071 7.257044 7.639046 7.172960 38 H 7.233012 7.853248 8.387005 8.761717 8.454723 39 H 9.252375 9.702929 9.991458 10.350730 10.192314 40 H 8.343352 8.615939 8.291030 8.269790 8.245848 41 H 5.998811 6.436815 6.242829 6.143900 5.941603 42 H 4.295640 5.226573 5.241832 4.225633 2.928675 43 H 4.685114 5.877656 6.282936 5.519406 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477073 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727601 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444234 6.306778 5.214921 4.270555 2.796157 29 C 6.472917 5.509851 4.953685 3.761356 2.419432 30 C 5.114797 4.125741 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625724 5.704825 4.230439 32 H 6.346462 7.349426 9.047313 9.483743 10.918715 33 H 5.014464 6.460422 8.787086 8.611538 9.788024 34 H 2.965857 3.099616 4.347829 4.738490 6.080107 35 H 4.882077 5.318211 6.780149 6.366887 7.077225 36 H 1.084846 2.122315 4.471730 3.899892 4.927743 37 H 4.931526 3.482425 1.079472 2.207470 2.944400 38 H 6.306631 4.853567 2.728393 2.737251 2.159562 39 H 8.227489 6.870787 5.070038 4.651817 3.402507 40 H 6.926186 6.141514 5.894712 4.628747 3.402129 41 H 4.449038 3.719563 4.034853 2.670156 2.141784 42 H 2.762320 4.151344 6.480837 6.206922 7.346638 43 H 3.051541 4.062908 6.029329 6.066413 7.330803 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931967 13.254923 13.654640 12.787385 11.411857 33 H 11.073931 12.193848 12.177031 11.026349 9.779125 34 H 6.997236 8.275401 8.737795 8.029884 6.705417 35 H 8.162134 9.020703 8.931252 7.955736 6.972121 36 H 6.257555 7.314513 7.289802 6.190104 4.902517 37 H 2.915356 4.251228 5.292355 5.314223 4.314689 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624315 9.729926 9.737925 8.632000 7.368893 43 H 8.451761 9.652889 9.877470 8.943561 7.634870 31 32 33 34 35 31 C 0.000000 32 H 15.066861 0.000000 33 H 13.464042 4.163096 0.000000 34 H 10.130223 5.620923 6.059289 0.000000 35 H 10.053559 8.144749 6.989118 4.186854 0.000000 36 H 8.603526 6.919802 4.897449 3.974542 5.127163 37 H 6.632544 9.730290 9.760058 5.053157 7.592938 38 H 4.580538 11.775565 11.293624 6.878042 8.504286 39 H 2.671744 14.059965 13.175708 9.049516 9.917675 40 H 2.673083 13.269099 11.201528 8.647755 8.139641 41 H 4.596757 10.792077 8.889426 6.311494 6.322032 42 H 11.039118 5.196735 2.577365 4.781786 6.217932 43 H 11.230210 4.791363 3.556569 4.774093 7.295314 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621712 2.248052 0.000000 39 H 8.318562 4.700132 2.453234 0.000000 40 H 6.499451 6.335958 4.949131 4.294179 0.000000 41 H 4.083154 4.785242 4.287364 4.948672 2.478736 42 H 2.504246 7.485121 8.874383 10.706398 8.879223 43 H 3.185301 6.905717 8.515472 10.536016 9.359280 41 42 43 41 H 0.000000 42 H 6.531340 0.000000 43 H 6.982132 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185748 0.0636833 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3577757204 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000031 -0.000016 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1785. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2475 2422. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1785. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2065 1779. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 3 cycles NFock= 3 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 -0.000000820 0.000000117 -0.000000250 2 9 0.000000333 0.000001399 -0.000000266 3 9 0.000001061 -0.000000255 0.000000279 4 8 -0.000000490 -0.000000115 -0.000000130 5 1 -0.000000475 -0.000000133 -0.000000084 6 7 0.000000467 -0.000000457 0.000000242 7 7 -0.000000109 -0.000000382 -0.000000014 8 7 0.000000206 -0.000000511 0.000000180 9 7 -0.000000102 -0.000000110 0.000000027 10 7 -0.000000011 -0.000000059 -0.000000084 11 6 -0.000000009 -0.000000492 0.000000130 12 6 0.000000348 -0.000000573 0.000000317 13 6 -0.000000020 -0.000000709 0.000000153 14 6 -0.000000111 -0.000000069 0.000000122 15 6 0.000000348 -0.000000113 -0.000000061 16 6 0.000000071 0.000000707 -0.000000137 17 6 0.000000641 0.000000918 -0.000000049 18 6 0.000000921 0.000000916 0.000000073 19 6 0.000000945 0.000000544 0.000000190 20 6 0.000000819 0.000000016 0.000000374 21 6 0.000000123 -0.000000269 0.000000167 22 6 -0.000000312 -0.000000039 -0.000000125 23 6 -0.000000917 0.000000230 -0.000000359 24 6 -0.000000449 0.000000030 -0.000000115 25 6 -0.000000443 0.000000053 -0.000000148 26 6 -0.000000718 0.000000166 -0.000000326 27 6 -0.000000684 0.000000036 -0.000000261 28 6 -0.000000208 -0.000000038 -0.000000123 29 6 0.000000182 -0.000000009 -0.000000061 30 6 -0.000000021 -0.000000120 -0.000000028 31 6 -0.000000303 0.000000223 0.000000222 32 1 -0.000000140 -0.000000184 -0.000000032 33 1 0.000000778 -0.000000809 0.000000432 34 1 -0.000000156 0.000000690 -0.000000257 35 1 0.000001178 0.000001127 0.000000057 36 1 0.000000298 -0.000000459 0.000000196 37 1 -0.000001154 0.000000315 -0.000000412 38 1 -0.000001066 0.000000286 -0.000000367 39 1 -0.000000925 0.000000256 -0.000000303 40 1 0.000000442 -0.000000181 0.000000200 41 1 0.000000274 -0.000000190 0.000000136 42 1 0.000000415 -0.000000807 0.000000333 43 1 -0.000000204 -0.000000950 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001399 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000087 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 96 DE= 4.77D-11 DEPred=-9.94D-12 R=-4.80D+00 Trust test=-4.80D+00 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00080 0.00262 0.00408 0.00679 0.01076 Eigenvalues --- 0.01313 0.01559 0.01618 0.01676 0.01837 Eigenvalues --- 0.01916 0.01978 0.01994 0.02107 0.02114 Eigenvalues --- 0.02143 0.02172 0.02202 0.02219 0.02233 Eigenvalues --- 0.02240 0.02247 0.02310 0.02411 0.02493 Eigenvalues --- 0.02503 0.02544 0.02587 0.02629 0.02846 Eigenvalues --- 0.03184 0.03850 0.04320 0.05170 0.05725 Eigenvalues --- 0.05860 0.05935 0.06615 0.06663 0.07470 Eigenvalues --- 0.08212 0.08520 0.09294 0.10523 0.12306 Eigenvalues --- 0.13145 0.14108 0.15747 0.15889 0.15995 Eigenvalues --- 0.16000 0.16002 0.16011 0.16032 0.16100 Eigenvalues --- 0.16682 0.17899 0.18968 0.19761 0.21087 Eigenvalues --- 0.21983 0.22512 0.22864 0.22926 0.23861 Eigenvalues --- 0.23991 0.24273 0.24355 0.24581 0.25007 Eigenvalues --- 0.25237 0.25857 0.26016 0.27017 0.28274 Eigenvalues --- 0.29071 0.29654 0.30785 0.31791 0.32713 Eigenvalues --- 0.33191 0.34143 0.34383 0.35014 0.35126 Eigenvalues --- 0.35199 0.35340 0.35380 0.35442 0.35470 Eigenvalues --- 0.35501 0.35623 0.35659 0.35778 0.35890 Eigenvalues --- 0.36132 0.36282 0.36742 0.41652 0.42718 Eigenvalues --- 0.43037 0.43380 0.44201 0.46137 0.46817 Eigenvalues --- 0.46936 0.48417 0.48807 0.49119 0.49738 Eigenvalues --- 0.50674 0.51465 0.51761 0.53414 0.54001 Eigenvalues --- 0.54708 0.56357 0.57129 0.59128 0.60594 Eigenvalues --- 0.64901 0.68131 1.32616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.44826043D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.02438981D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 -0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 0.00000 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0.00000 -0.00092 D96 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D97 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13839 D100 -0.00201 -0.00000 0.00000 0.00000 0.00000 -0.00201 D101 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D102 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D103 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D104 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D105 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D106 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.254743D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681340 5.296145 7.291128 2 9 0 -1.137528 7.905054 3.756118 3 9 0 3.818376 9.714340 3.895161 4 8 0 3.133379 5.687224 4.876689 5 1 0 3.391144 5.429054 3.965715 6 7 0 5.358902 7.366240 0.981259 7 7 0 4.540824 5.973066 2.545055 8 7 0 5.011688 7.104845 3.122689 9 7 0 2.004535 7.550156 8.468181 10 7 0 -0.402215 9.353899 15.460049 11 6 0 4.769165 6.181513 1.262326 12 6 0 5.489056 7.920781 2.171440 13 6 0 4.924406 7.275526 4.563128 14 6 0 3.515666 7.001727 5.052187 15 6 0 2.372612 8.051842 4.905970 16 6 0 1.032751 7.532458 4.538626 17 6 0 0.076648 8.366385 4.096362 18 6 0 0.271847 9.799022 4.214807 19 6 0 1.548666 10.216426 4.189290 20 6 0 2.585996 9.405640 4.365750 21 6 0 3.013383 7.630613 6.283463 22 6 0 2.262675 6.939596 7.351487 23 6 0 1.047615 5.496009 8.873034 24 6 0 1.313232 6.747721 9.348471 25 6 0 0.937730 7.291093 10.666802 26 6 0 0.270520 6.511174 11.617397 27 6 0 -0.076333 7.036746 12.849131 28 6 0 0.242495 8.363428 13.153817 29 6 0 0.909700 9.151791 12.212980 30 6 0 1.251781 8.616351 10.983061 31 6 0 -0.114369 8.912060 14.430068 32 1 0 4.500610 5.453253 0.510685 33 1 0 5.907917 8.892235 2.387987 34 1 0 0.829452 6.475499 4.642580 35 1 0 -0.577639 10.416265 4.500405 36 1 0 3.614103 8.436800 6.691004 37 1 0 0.524741 4.685900 9.358405 38 1 0 0.017992 5.479812 11.399641 39 1 0 -0.592971 6.424955 13.579501 40 1 0 1.156552 10.180327 12.449756 41 1 0 1.768477 9.220254 10.247953 42 1 0 5.254251 8.281108 4.805022 43 1 0 5.585826 6.551664 5.046420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220031 0.000000 3 F 5.968246 5.277673 0.000000 4 O 2.844446 4.941164 4.201224 0.000000 5 H 3.741586 5.165596 4.307108 0.981310 0.000000 6 N 7.591061 7.084756 4.046927 4.790243 4.065924 7 N 5.582121 6.119063 4.042505 2.738453 1.906827 8 N 5.633693 6.233332 2.971560 2.934998 2.478937 9 N 2.563294 5.674685 5.374590 4.200430 5.166619 10 N 9.356166 11.816169 12.316247 11.745316 12.724531 11 C 6.831178 6.639173 4.507404 3.997967 3.126252 12 C 6.899175 6.813448 2.996538 4.225679 3.718785 13 C 4.677329 6.147733 2.759945 2.414291 2.473308 14 C 3.359556 4.914063 2.964559 1.380167 1.915523 15 C 3.709541 3.696592 2.424020 2.484158 2.966564 16 C 3.605278 2.336933 3.596438 2.816347 3.211628 17 C 4.712530 1.342690 3.982210 4.138891 4.430673 18 C 5.632612 2.404963 3.561912 5.053052 5.374819 19 C 5.817918 3.570114 2.343115 4.847422 5.134554 20 C 5.124860 4.060547 1.354810 3.793060 4.076951 21 C 2.870447 4.867531 3.270156 2.402118 3.218931 22 C 1.744284 5.041842 4.697403 2.907092 3.875388 23 C 1.715803 6.063100 7.088769 4.511956 5.438602 24 C 2.544649 6.214503 6.694412 4.943118 5.918670 25 C 3.990983 7.241629 7.747604 6.396770 7.375025 26 C 4.709917 8.107109 9.081877 7.369668 8.334118 27 C 6.083626 9.195813 10.124813 8.699614 9.670737 28 C 6.771235 9.509538 10.016715 9.166794 10.146218 29 C 6.299687 8.789995 8.829664 8.412439 9.382628 30 C 4.983840 7.644831 7.617828 7.029080 7.998679 31 C 8.201456 10.770056 11.273615 10.593133 11.572494 32 H 7.344887 6.952177 5.484248 4.581054 3.628874 33 H 7.405174 7.244626 2.704369 4.915668 4.562564 34 H 3.021820 2.588137 4.470167 2.446276 2.848765 35 H 6.253539 2.678361 4.492657 6.023045 6.396046 36 H 3.736233 5.610196 3.080677 3.329114 4.064904 37 H 2.446172 6.671710 8.122825 5.281422 6.152207 38 H 4.436253 8.101880 9.417609 7.231705 8.163577 39 H 6.781617 9.949175 11.138513 9.495728 10.454179 40 H 7.123348 9.274644 8.971262 9.024808 9.977322 41 H 4.914167 7.233155 6.693591 6.572346 7.514836 42 H 5.277918 6.488178 2.223451 3.351338 3.508535 43 H 4.675473 6.978541 3.801552 2.605871 2.691618 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206071 6.633505 6.149435 0.000000 10 N 15.709126 14.235896 13.659394 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838412 15.439642 12 C 1.319465 2.198256 1.341084 7.206122 14.606438 13 C 3.609266 2.432315 1.453140 4.883698 12.305910 14 C 4.483619 2.897378 2.443701 3.775355 11.366887 15 C 4.979090 3.820520 3.322893 3.616146 10.990159 16 C 5.603398 4.325807 4.244958 4.047972 11.164867 17 C 6.213402 5.297490 5.185956 4.847244 11.416561 18 C 6.500184 5.970777 5.560342 5.113784 11.274216 19 C 5.738722 5.446340 4.776201 5.062185 11.470828 20 C 4.827312 4.349580 3.566909 4.539918 11.489803 21 C 5.803854 4.365344 3.776261 2.407746 9.942121 22 C 7.095665 5.406101 5.046495 1.298624 8.870134 23 C 9.185046 7.243853 7.167196 2.301982 7.770077 24 C 9.314518 7.569934 7.250274 1.377211 6.861947 25 C 10.647166 8.982330 8.575865 2.457462 5.387564 26 C 11.821599 10.041536 9.746343 3.742173 4.826969 27 C 13.057440 11.341231 10.977079 4.877123 3.506036 28 C 13.241721 11.693386 11.178227 5.071625 2.591408 29 C 12.212090 10.805467 10.180849 4.217513 3.507909 30 C 10.884266 9.434230 8.843472 2.833378 4.829400 31 C 14.601942 13.098169 12.545888 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599368 16.209140 33 H 2.146849 3.227253 2.130206 7.348900 14.522731 34 H 5.891911 4.292591 4.494134 4.143782 11.261431 35 H 7.545168 7.054365 6.641098 5.534026 11.012411 36 H 6.065609 4.910976 4.057120 2.556404 9.688551 37 H 10.036429 8.012956 8.054077 3.344586 7.738186 38 H 11.858609 9.955049 9.802330 4.101967 5.627792 39 H 13.965189 12.178630 11.883576 5.842834 3.485910 40 H 12.534164 11.280844 10.550585 4.846629 3.489212 41 H 10.109408 8.807086 8.109424 2.452048 5.647629 42 H 3.933078 3.308094 2.067046 4.951129 12.110990 43 H 4.152176 2.771936 2.082399 5.052829 12.335025 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075176 3.610766 1.516144 0.000000 15 C 4.745287 4.148139 2.689212 1.559068 0.000000 16 C 5.149756 5.060931 3.900205 2.590423 1.483216 17 C 5.901283 5.761775 4.990852 3.821353 2.454761 18 C 6.483008 5.909519 5.304307 4.364450 2.818432 19 C 5.934582 4.986821 4.492691 3.866261 2.424447 20 C 4.979203 3.930338 3.169307 2.667261 1.473140 21 C 5.513119 4.808522 2.595698 1.470995 1.576549 22 C 6.628354 6.181031 3.869445 2.619280 2.688816 23 C 8.499572 8.397457 6.063949 4.791382 4.901580 24 C 8.811913 8.385901 6.018194 4.834593 4.749613 25 C 10.215441 9.658273 7.290313 6.184932 5.985382 26 C 11.294866 10.883300 8.485612 7.339864 7.199701 27 C 12.588261 12.073448 9.681025 8.584639 8.373861 28 C 12.909649 12.179283 9.843970 8.843319 8.524169 29 C 11.984776 11.104882 8.840728 7.917752 7.532754 30 C 10.620410 9.802192 7.516749 6.550378 6.205317 31 C 14.307139 13.514990 11.199285 10.235779 9.880965 32 H 1.080485 3.134299 4.463471 4.898277 5.531688 33 H 3.148315 1.079842 2.883103 4.049055 4.420960 34 H 5.199412 5.468756 4.173129 2.767750 2.221615 35 H 7.550271 6.961057 6.335667 5.358981 3.802494 36 H 5.990913 4.920181 2.755596 2.180561 2.208130 37 H 9.262748 9.314577 7.004135 5.731685 5.879487 38 H 11.217450 11.002298 8.604382 7.405412 7.370707 39 H 13.435943 13.014315 10.604711 9.483072 9.309757 40 H 12.417733 11.380682 9.210510 8.390051 7.932084 41 H 9.948848 8.986734 6.786684 5.913588 5.501540 42 H 4.146602 2.668468 1.085590 2.172690 2.892507 43 H 3.888871 3.185805 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755339 2.366036 1.343557 0.000000 20 C 2.439522 2.729367 2.352195 1.328370 0.000000 21 C 2.641401 3.734861 4.061694 3.635573 2.647830 22 C 3.126722 4.172563 4.688120 4.609438 3.885941 23 C 4.788991 5.656715 6.388803 6.668646 6.161772 24 C 4.881505 5.633281 6.062129 6.221293 5.788952 25 C 6.133663 6.713299 6.954232 7.133651 6.847726 26 C 7.192567 7.748894 8.099894 8.398769 8.144063 27 C 8.398827 8.854507 9.072096 9.367167 9.201489 28 C 8.691175 9.058973 9.053600 9.246752 9.154688 29 C 7.844303 8.196970 8.049629 8.119195 8.028289 30 C 6.538619 6.990710 6.940334 6.985964 6.796463 31 C 10.052851 10.349865 10.260965 10.456605 10.431974 32 H 5.707315 6.396472 7.105538 6.703277 5.843683 33 H 5.499226 6.099079 5.993732 4.899106 3.900037 34 H 1.081341 2.107253 3.397016 3.836310 3.427508 35 H 3.303204 2.189372 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376971 3.700226 2.720746 37 H 5.620608 6.437069 7.257036 7.639038 7.172958 38 H 7.233023 7.853255 8.387004 8.761714 8.454726 39 H 9.252402 9.702961 9.991482 10.350745 10.192326 40 H 8.343412 8.616018 8.291108 8.269846 8.245884 41 H 5.998864 6.436881 6.242893 6.143946 5.941634 42 H 4.295638 5.226571 5.241829 4.225629 2.928671 43 H 4.685116 5.877658 6.282937 5.519404 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861817 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777439 2.419830 28 C 7.444233 6.306778 5.214921 4.270555 2.796157 29 C 6.472916 5.509851 4.953685 3.761356 2.419432 30 C 5.114796 4.125741 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704826 4.230439 32 H 6.346471 7.349431 9.047313 9.483748 10.918721 33 H 5.014454 6.460412 8.787077 8.611527 9.788013 34 H 2.965862 3.099628 4.347842 4.738518 6.080145 35 H 4.882069 5.318202 6.780136 6.366894 7.077252 36 H 1.084846 2.122313 4.471729 3.899887 4.927736 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306630 4.853568 2.728393 2.737251 2.159562 39 H 8.227488 6.870787 5.070038 4.651817 3.402507 40 H 6.926185 6.141514 5.894713 4.628747 3.402129 41 H 4.449037 3.719563 4.034854 2.670157 2.141784 42 H 2.762321 4.151345 6.480840 6.206918 7.346628 43 H 3.051535 4.062901 6.029324 6.066394 7.330774 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931970 13.254927 13.654648 12.787396 11.411867 33 H 11.073921 12.193836 12.177017 11.026334 9.779111 34 H 6.997267 8.275440 8.737845 8.029939 6.705468 35 H 8.162149 9.020736 8.931309 7.955808 6.972180 36 H 6.257550 7.314505 7.289792 6.190090 4.902504 37 H 2.915356 4.251228 5.292356 5.314224 4.314689 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624309 9.729915 9.737907 8.631978 7.368874 43 H 8.451737 9.652857 9.877427 8.943512 7.634827 31 32 33 34 35 31 C 0.000000 32 H 15.066870 0.000000 33 H 13.464027 4.163096 0.000000 34 H 10.130278 5.620938 6.059258 0.000000 35 H 10.053629 8.144812 6.989092 4.186855 0.000000 36 H 8.603515 6.919811 4.897445 3.974547 5.127153 37 H 6.632545 9.730288 9.760050 5.053169 7.592924 38 H 4.580539 11.775564 11.293616 6.878061 8.504281 39 H 2.671745 14.059968 13.175697 9.049552 9.917700 40 H 2.673083 13.269113 11.201511 8.647817 8.139734 41 H 4.596757 10.792091 8.889411 6.311549 6.322105 42 H 11.039098 5.196736 2.577366 4.781784 6.217928 43 H 11.230162 4.791356 3.556583 4.774095 7.295312 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621710 2.248051 0.000000 39 H 8.318556 4.700132 2.453234 0.000000 40 H 6.499436 6.335958 4.949131 4.294179 0.000000 41 H 4.083138 4.785243 4.287364 4.948672 2.478736 42 H 2.504247 7.485124 8.874382 10.706390 8.879196 43 H 3.185293 6.905713 8.515460 10.535989 9.359223 41 42 43 41 H 0.000000 42 H 6.531317 0.000000 43 H 6.982082 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185727 0.0636831 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3564682330 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000033 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2881. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3442 1160. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1772 1239. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000829 0.000000036 -0.000000203 2 9 0.000000389 0.000001385 -0.000000231 3 9 0.000000932 -0.000000239 0.000000360 4 8 -0.000000307 -0.000000282 -0.000000422 5 1 -0.000000593 0.000000002 0.000000197 6 7 0.000000518 -0.000000389 0.000000129 7 7 -0.000000214 -0.000000256 -0.000000014 8 7 -0.000000042 -0.000000493 0.000000143 9 7 -0.000000134 -0.000000087 -0.000000003 10 7 -0.000000144 0.000000016 -0.000000030 11 6 -0.000000097 -0.000000456 0.000000211 12 6 0.000000571 -0.000000805 0.000000414 13 6 0.000000249 -0.000000731 0.000000194 14 6 -0.000000147 -0.000000317 0.000000101 15 6 0.000000394 0.000000280 -0.000000114 16 6 0.000000237 0.000000665 -0.000000050 17 6 0.000000293 0.000000922 -0.000000109 18 6 0.000001032 0.000000791 0.000000114 19 6 0.000001367 0.000000712 0.000000108 20 6 0.000000583 -0.000000035 0.000000207 21 6 0.000000088 -0.000000269 0.000000086 22 6 -0.000000153 -0.000000064 -0.000000041 23 6 -0.000000759 0.000000229 -0.000000358 24 6 -0.000000537 0.000000019 -0.000000124 25 6 -0.000000349 0.000000084 -0.000000119 26 6 -0.000000695 0.000000172 -0.000000385 27 6 -0.000000709 0.000000278 -0.000000059 28 6 -0.000000304 -0.000000044 -0.000000024 29 6 0.000000082 0.000000020 0.000000172 30 6 -0.000000004 -0.000000266 -0.000000027 31 6 -0.000000094 0.000000025 -0.000000179 32 1 -0.000000241 -0.000000149 -0.000000050 33 1 0.000000776 -0.000000781 0.000000479 34 1 -0.000000210 0.000000605 -0.000000215 35 1 0.000001097 0.000001160 0.000000058 36 1 0.000000273 -0.000000423 0.000000205 37 1 -0.000001196 0.000000314 -0.000000419 38 1 -0.000001070 0.000000270 -0.000000382 39 1 -0.000000922 0.000000291 -0.000000358 40 1 0.000000389 -0.000000233 0.000000158 41 1 0.000000280 -0.000000179 0.000000094 42 1 0.000000359 -0.000000810 0.000000331 43 1 -0.000000161 -0.000000968 0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001385 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000058 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 97 DE= 3.18D-12 DEPred=-3.25D-11 R=-9.78D-02 Trust test=-9.78D-02 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00084 0.00271 0.00281 0.00701 0.01101 Eigenvalues --- 0.01335 0.01564 0.01606 0.01682 0.01833 Eigenvalues --- 0.01912 0.01987 0.01993 0.02107 0.02113 Eigenvalues --- 0.02143 0.02172 0.02202 0.02220 0.02233 Eigenvalues --- 0.02235 0.02245 0.02334 0.02412 0.02483 Eigenvalues --- 0.02504 0.02543 0.02583 0.02620 0.02846 Eigenvalues --- 0.03201 0.03834 0.04276 0.05247 0.05718 Eigenvalues --- 0.05870 0.05911 0.06599 0.06660 0.07472 Eigenvalues --- 0.08274 0.08607 0.09298 0.10575 0.12376 Eigenvalues --- 0.13077 0.14404 0.15784 0.15890 0.15994 Eigenvalues --- 0.16000 0.16002 0.16011 0.16033 0.16105 Eigenvalues --- 0.16788 0.17876 0.18996 0.19781 0.21029 Eigenvalues --- 0.21986 0.22526 0.22809 0.22938 0.23871 Eigenvalues --- 0.23965 0.24310 0.24362 0.24607 0.25004 Eigenvalues --- 0.25232 0.25857 0.26120 0.26983 0.28309 Eigenvalues --- 0.29233 0.29690 0.30787 0.31811 0.32720 Eigenvalues --- 0.33212 0.34251 0.34378 0.35012 0.35129 Eigenvalues --- 0.35300 0.35364 0.35380 0.35446 0.35470 Eigenvalues --- 0.35514 0.35624 0.35660 0.35781 0.35900 Eigenvalues --- 0.36134 0.36286 0.36779 0.41677 0.42724 Eigenvalues --- 0.43049 0.43416 0.44708 0.46136 0.46800 Eigenvalues --- 0.46992 0.48439 0.48788 0.49262 0.49760 Eigenvalues --- 0.50680 0.51423 0.51746 0.53465 0.54376 Eigenvalues --- 0.54684 0.56343 0.57679 0.59160 0.60833 Eigenvalues --- 0.64894 0.68101 1.32343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.91208541D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.35697270D-04 Quartic linear search produced a step of -0.60374. Iteration 1 RMS(Cart)= 0.00003554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 -0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 0.00000 2.74604 R13 2.45404 0.00000 -0.00000 0.00000 -0.00000 2.45404 R14 2.60255 0.00000 0.00000 -0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 R17 2.04061 0.00000 0.00000 -0.00000 0.00000 2.04061 R18 2.86510 -0.00000 -0.00000 -0.00000 -0.00000 2.86510 R19 2.05147 0.00000 -0.00000 0.00000 0.00000 2.05147 R20 2.06580 0.00000 0.00000 -0.00000 0.00000 2.06580 R21 2.94621 0.00000 0.00000 -0.00000 0.00000 2.94621 R22 2.77978 0.00000 -0.00000 -0.00000 -0.00000 2.77978 R23 2.80287 -0.00000 -0.00000 -0.00000 -0.00000 2.80287 R24 2.78383 -0.00000 -0.00000 -0.00000 -0.00000 2.78383 R25 2.97925 0.00000 -0.00000 0.00000 0.00000 2.97925 R26 2.53897 0.00000 0.00000 -0.00000 0.00000 2.53897 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74146 0.00000 -0.00000 -0.00000 -0.00000 2.74146 R29 2.53895 0.00000 0.00000 0.00000 0.00000 2.53896 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51025 -0.00000 0.00000 0.00000 0.00000 2.51026 R32 2.79126 0.00000 0.00000 -0.00000 0.00000 2.79126 R33 2.05006 0.00000 0.00000 -0.00000 0.00000 2.05006 R34 2.57958 -0.00000 -0.00000 -0.00000 -0.00000 2.57958 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78647 -0.00000 -0.00000 -0.00000 -0.00000 2.78647 R37 2.64364 -0.00000 -0.00000 -0.00000 -0.00000 2.64364 R38 2.64221 -0.00000 -0.00000 -0.00000 -0.00000 2.64221 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R41 2.64195 -0.00000 -0.00000 0.00000 -0.00000 2.64195 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.64011 -0.00000 -0.00000 0.00000 0.00000 2.64011 R44 2.71040 -0.00000 -0.00000 0.00000 -0.00000 2.71040 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04831 -0.00000 -0.00000 0.00000 -0.00000 2.04831 R47 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A1 1.55224 -0.00000 -0.00000 -0.00000 -0.00000 1.55224 A2 1.87115 -0.00000 -0.00000 -0.00000 -0.00000 1.87115 A3 1.79634 -0.00000 -0.00000 -0.00000 -0.00000 1.79634 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.90655 0.00000 -0.00000 0.00000 0.00000 1.90655 A6 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A7 2.28238 -0.00000 -0.00000 -0.00000 -0.00000 2.28238 A8 1.95571 -0.00000 0.00000 -0.00000 -0.00000 1.95571 A9 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A10 2.15801 -0.00000 -0.00000 -0.00000 -0.00000 2.15801 A11 2.12562 0.00000 -0.00000 0.00000 0.00000 2.12562 A12 1.92730 0.00000 0.00000 0.00000 0.00000 1.92730 A13 2.21085 0.00000 0.00000 0.00000 0.00000 2.21085 A14 2.14501 -0.00000 -0.00000 -0.00000 -0.00000 2.14501 A15 1.93301 -0.00000 -0.00000 0.00000 -0.00000 1.93301 A16 1.88749 0.00000 -0.00000 0.00000 -0.00000 1.88749 A17 1.90088 0.00000 0.00000 -0.00000 0.00000 1.90088 A18 1.95813 0.00000 -0.00000 -0.00000 -0.00000 1.95813 A19 1.87549 0.00000 -0.00000 0.00000 0.00000 1.87549 A20 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A21 1.96963 -0.00000 -0.00000 0.00000 -0.00000 1.96963 A22 2.01142 0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 0.00000 0.00000 -0.00000 0.00000 2.00318 A24 2.12862 -0.00000 -0.00000 -0.00000 -0.00000 2.12862 A25 2.10605 0.00000 0.00000 -0.00000 0.00000 2.10606 A26 2.03719 -0.00000 -0.00000 0.00000 -0.00000 2.03719 A27 2.14979 0.00000 -0.00000 0.00000 -0.00000 2.14979 A28 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A29 2.08288 -0.00000 -0.00000 0.00000 -0.00000 2.08288 A30 2.10259 0.00000 0.00000 -0.00000 0.00000 2.10259 A31 2.10252 0.00000 0.00000 -0.00000 0.00000 2.10252 A32 2.08094 0.00000 0.00000 -0.00000 0.00000 2.08094 A33 2.09965 -0.00000 -0.00000 0.00000 -0.00000 2.09965 A34 2.11024 -0.00000 -0.00000 -0.00000 -0.00000 2.11024 A35 2.07335 0.00000 0.00000 0.00000 0.00000 2.07335 A36 2.08326 -0.00000 -0.00000 -0.00000 -0.00000 2.08325 A37 2.01875 0.00000 0.00000 0.00000 0.00000 2.01875 A38 2.06751 -0.00000 -0.00000 -0.00000 -0.00000 2.06751 A39 2.17806 -0.00000 -0.00000 -0.00000 -0.00000 2.17806 A40 2.15313 -0.00000 -0.00000 -0.00000 -0.00000 2.15312 A41 2.05843 -0.00000 -0.00000 -0.00000 -0.00000 2.05843 A42 2.12365 -0.00000 -0.00000 -0.00000 -0.00000 2.12365 A43 2.09038 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0.00000 0.00000 0.00004 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 0.000036 0.000004 NO Predicted change in Energy=-1.293312D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681354 5.296134 7.291135 2 9 0 -1.137522 7.905081 3.756139 3 9 0 3.818398 9.714331 3.895177 4 8 0 3.133372 5.687217 4.876685 5 1 0 3.391118 5.429055 3.965704 6 7 0 5.358902 7.366245 0.981253 7 7 0 4.540784 5.973079 2.545035 8 7 0 5.011678 7.104840 3.122679 9 7 0 2.004543 7.550149 8.468183 10 7 0 -0.402251 9.353913 15.460031 11 6 0 4.769131 6.181531 1.262308 12 6 0 5.489070 7.920772 2.171440 13 6 0 4.924409 7.275507 4.563121 14 6 0 3.515670 7.001716 5.052187 15 6 0 2.372622 8.051841 4.905980 16 6 0 1.032756 7.532467 4.538640 17 6 0 0.076659 8.366402 4.096379 18 6 0 0.271869 9.799037 4.214823 19 6 0 1.548692 10.216434 4.189303 20 6 0 2.586015 9.405638 4.365762 21 6 0 3.013398 7.630600 6.283468 22 6 0 2.262687 6.939586 7.351492 23 6 0 1.047625 5.496002 8.873039 24 6 0 1.313239 6.747715 9.348473 25 6 0 0.937731 7.291091 10.666801 26 6 0 0.270566 6.511157 11.617417 27 6 0 -0.076297 7.036734 12.849146 28 6 0 0.242477 8.363434 13.153807 29 6 0 0.909638 9.151811 12.212951 30 6 0 1.251729 8.616367 10.983036 31 6 0 -0.114397 8.912071 14.430053 32 1 0 4.500556 5.453286 0.510660 33 1 0 5.907957 8.892212 2.387996 34 1 0 0.829449 6.475511 4.642598 35 1 0 -0.577612 10.416286 4.500421 36 1 0 3.614125 8.436782 6.691009 37 1 0 0.524747 4.685894 9.358410 38 1 0 0.018084 5.479779 11.399681 39 1 0 -0.592898 6.424930 13.579531 40 1 0 1.156448 10.180362 12.449708 41 1 0 1.768391 9.220281 10.247913 42 1 0 5.254264 8.281084 4.805023 43 1 0 5.585826 6.551634 5.046401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220044 0.000000 3 F 5.968246 5.277676 0.000000 4 O 2.844445 4.941162 4.201223 0.000000 5 H 3.741584 5.165579 4.307103 0.981309 0.000000 6 N 7.591069 7.084763 4.046926 4.790252 4.065935 7 N 5.582120 6.119033 4.042486 2.738452 1.906828 8 N 5.633693 6.233323 2.971551 2.935000 2.478943 9 N 2.563294 5.674672 5.374583 4.200432 5.166619 10 N 9.356166 11.816126 12.316235 11.745318 12.724532 11 C 6.831183 6.639154 4.507390 3.997972 3.126258 12 C 6.899182 6.813461 2.996543 4.225688 3.718795 13 C 4.677326 6.147730 2.759941 2.414291 2.473312 14 C 3.359555 4.914062 2.964557 1.380167 1.915521 15 C 3.709547 3.696591 2.424019 2.484159 2.966557 16 C 3.605287 2.336933 3.596440 2.816347 3.211615 17 C 4.712543 1.342690 3.982212 4.138890 4.430657 18 C 5.632626 2.404963 3.561912 5.053051 5.374804 19 C 5.817930 3.570116 2.343115 4.847423 5.134543 20 C 5.124865 4.060547 1.354810 3.793060 4.076941 21 C 2.870447 4.867532 3.270152 2.402118 3.218929 22 C 1.744284 5.041841 4.697400 2.907093 3.875387 23 C 1.715803 6.063101 7.088766 4.511956 5.438601 24 C 2.544649 6.214493 6.694406 4.943119 5.918670 25 C 3.990983 7.241609 7.747596 6.396772 7.375025 26 C 4.709917 8.107122 9.081874 7.369667 8.334117 27 C 6.083626 9.195814 10.124808 8.699615 9.670736 28 C 6.771235 9.509503 10.016705 9.166796 10.146219 29 C 6.299687 8.789930 8.829648 8.412443 9.382630 30 C 4.983840 7.644768 7.617812 7.029084 7.998681 31 C 8.201456 10.770017 11.273603 10.593136 11.572495 32 H 7.344892 6.952148 5.484231 4.581058 3.628879 33 H 7.405182 7.244654 2.704391 4.915678 4.562575 34 H 3.021825 2.588137 4.470170 2.446276 2.848755 35 H 6.253557 2.678359 4.492657 6.023045 6.396031 36 H 3.736231 5.610198 3.080672 3.329114 4.064904 37 H 2.446172 6.671711 8.122822 5.281423 6.152207 38 H 4.436253 8.101928 9.417611 7.231702 8.163574 39 H 6.781617 9.949196 11.138511 9.495728 10.454178 40 H 7.123348 9.274554 8.971241 9.024813 9.977324 41 H 4.914167 7.233064 6.693570 6.572352 7.514838 42 H 5.277913 6.488179 2.223449 3.351337 3.508537 43 H 4.675469 6.978538 3.801549 2.605868 2.691622 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206075 6.633502 6.149437 0.000000 10 N 15.709129 14.235897 13.659400 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838412 15.439642 12 C 1.319465 2.198255 1.341084 7.206127 14.606445 13 C 3.609266 2.432315 1.453140 4.883703 12.305922 14 C 4.483625 2.897372 2.443701 3.775356 11.366889 15 C 4.979095 3.820502 3.322888 3.616140 10.990146 16 C 5.603407 4.325785 4.244953 4.047961 11.164842 17 C 6.213406 5.297459 5.185946 4.847233 11.416529 18 C 6.500181 5.970743 5.560329 5.113778 11.274187 19 C 5.738716 5.446310 4.776189 5.062182 11.470808 20 C 4.827311 4.349555 3.566899 4.539913 11.489788 21 C 5.803857 4.365337 3.776259 2.407746 9.942121 22 C 7.095670 5.406098 5.046496 1.298624 8.870134 23 C 9.185054 7.243853 7.167197 2.301982 7.770076 24 C 9.314524 7.569933 7.250276 1.377211 6.861947 25 C 10.647171 8.982329 8.575868 2.457462 5.387564 26 C 11.821604 10.041534 9.746341 3.742172 4.826969 27 C 13.057444 11.341230 10.977079 4.877122 3.506036 28 C 13.241725 11.693386 11.178231 5.071625 2.591408 29 C 12.212094 10.805469 10.180858 4.217514 3.507910 30 C 10.884271 9.434231 8.843480 2.833379 4.829401 31 C 14.601946 13.098169 12.545893 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599365 16.209136 33 H 2.146849 3.227252 2.130206 7.348908 14.522741 34 H 5.891927 4.292577 4.494135 4.143766 11.261401 35 H 7.545163 7.054332 6.641085 5.534022 11.012377 36 H 6.065609 4.910970 4.057117 2.556408 9.688558 37 H 10.036438 8.012957 8.054078 3.344586 7.738185 38 H 11.858614 9.955044 9.802324 4.101966 5.627792 39 H 13.965193 12.178628 11.883573 5.842833 3.485909 40 H 12.534167 11.280847 10.550597 4.846630 3.489213 41 H 10.109412 8.807089 8.109437 2.452050 5.647630 42 H 3.933078 3.308094 2.067046 4.951131 12.111000 43 H 4.152171 2.771943 2.082400 5.052842 12.335053 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075175 3.610773 1.516144 0.000000 15 C 4.745278 4.148149 2.689212 1.559069 0.000000 16 C 5.149746 5.060944 3.900203 2.590422 1.483215 17 C 5.901264 5.761786 4.990849 3.821352 2.454761 18 C 6.482982 5.909525 5.304304 4.364450 2.818431 19 C 5.934557 4.986825 4.492689 3.866262 2.424448 20 C 4.979186 3.930345 3.169305 2.667260 1.473139 21 C 5.513116 4.808527 2.595698 1.470995 1.576550 22 C 6.628354 6.181037 3.869447 2.619280 2.688815 23 C 8.499576 8.397463 6.063950 4.791381 4.901580 24 C 8.811914 8.385907 6.018198 4.834593 4.749609 25 C 10.215442 9.658279 7.290319 6.184933 5.985375 26 C 11.294867 10.883303 8.485609 7.339863 7.199704 27 C 12.588263 12.073452 9.681026 8.584638 8.373860 28 C 12.909650 12.179289 9.843980 8.843320 8.524158 29 C 11.984775 11.104891 8.840746 7.917755 7.532734 30 C 10.620410 9.802201 7.516767 6.550381 6.205296 31 C 14.307139 13.514997 11.199297 10.235781 9.880953 32 H 1.080485 3.134299 4.463472 4.898275 5.531674 33 H 3.148315 1.079842 2.883101 4.049065 4.420979 34 H 5.199412 5.468773 4.173129 2.767750 2.221615 35 H 7.550244 6.961062 6.335665 5.358982 3.802494 36 H 5.990909 4.920183 2.755596 2.180561 2.208130 37 H 9.262753 9.314584 7.004135 5.731684 5.879487 38 H 11.217452 11.002298 8.604371 7.405408 7.370719 39 H 13.435945 13.014317 10.604707 9.483070 9.309761 40 H 12.417731 11.380693 9.210535 8.390056 7.932056 41 H 9.948847 8.986746 6.786711 5.913593 5.501509 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185797 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061697 3.635577 2.647831 22 C 3.126719 4.172563 4.688124 4.609442 3.885941 23 C 4.788990 5.656718 6.388809 6.668653 6.161773 24 C 4.881495 5.633273 6.062127 6.221293 5.788948 25 C 6.133649 6.713284 6.954221 7.133645 6.847718 26 C 7.192571 7.748906 8.099910 8.398783 8.144067 27 C 8.398824 8.854509 9.072104 9.367174 9.201490 28 C 8.691153 9.058946 9.053577 9.246736 9.154676 29 C 7.844264 8.196918 8.049577 8.119158 8.028265 30 C 6.538579 6.990659 6.940284 6.985929 6.796439 31 C 10.052826 10.349835 10.260938 10.456586 10.431960 32 H 5.707298 6.396443 7.105502 6.703245 5.843660 33 H 5.499251 6.099105 5.993756 4.899129 3.900059 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387565 4.376975 3.700231 2.720748 37 H 5.620607 6.437071 7.257042 7.639044 7.172959 38 H 7.233046 7.853295 8.387048 8.761746 8.454741 39 H 9.252411 9.702979 9.991505 10.350763 10.192333 40 H 8.343359 8.615945 8.291033 8.269791 8.245850 41 H 5.998806 6.436804 6.242813 6.143887 5.941597 42 H 4.295639 5.226571 5.241829 4.225631 2.928673 43 H 4.685114 5.877656 6.282936 5.519405 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101417 4.727601 3.027535 2.508233 1.398955 27 C 7.280592 5.975322 4.409816 3.777439 2.419830 28 C 7.444233 6.306778 5.214921 4.270555 2.796157 29 C 6.472917 5.509851 4.953685 3.761356 2.419432 30 C 5.114797 4.125741 3.772323 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704826 4.230439 32 H 6.346467 7.349430 9.047317 9.483748 10.918720 33 H 5.014463 6.460421 8.787085 8.611536 9.788021 34 H 2.965859 3.099620 4.347836 4.738503 6.080125 35 H 4.882074 5.318209 6.780146 6.366894 7.077242 36 H 1.084846 2.122314 4.471730 3.899889 4.927740 37 H 4.931526 3.482425 1.079472 2.207470 2.944400 38 H 6.306629 4.853567 2.728394 2.737250 2.159562 39 H 8.227488 6.870787 5.070039 4.651817 3.402507 40 H 6.926187 6.141514 5.894712 4.628747 3.402129 41 H 4.449040 3.719563 4.034853 2.670157 2.141784 42 H 2.762319 4.151343 6.480837 6.206918 7.346631 43 H 3.051539 4.062906 6.029327 6.066405 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418753 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931972 13.254928 13.654646 12.787392 11.411863 33 H 11.073925 12.193841 12.177026 11.026347 9.779124 34 H 6.997265 8.275432 8.737819 8.029898 6.705427 35 H 8.162173 9.020748 8.931284 7.955748 6.972123 36 H 6.257548 7.314506 7.289797 6.190102 4.902516 37 H 2.915357 4.251228 5.292355 5.314222 4.314688 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624302 9.729912 9.737915 8.631995 7.368890 43 H 8.451738 9.652863 9.877450 8.943550 7.634864 31 32 33 34 35 31 C 0.000000 32 H 15.066867 0.000000 33 H 13.464037 4.163096 0.000000 34 H 10.130250 5.620932 6.059284 0.000000 35 H 10.053598 8.144774 6.989116 4.186854 0.000000 36 H 8.603521 6.919806 4.897449 3.974544 5.127160 37 H 6.632544 9.730294 9.760058 5.053163 7.592934 38 H 4.580539 11.775569 11.293616 6.878079 8.504337 39 H 2.671745 14.059970 13.175700 9.049553 9.917732 40 H 2.673083 13.269106 11.201528 8.647764 8.139644 41 H 4.596757 10.792084 8.889428 6.311493 6.322011 42 H 11.039106 5.196736 2.577366 4.781785 6.217929 43 H 11.230188 4.791359 3.556571 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621704 2.248054 0.000000 39 H 8.318553 4.700133 2.453235 0.000000 40 H 6.499451 6.335957 4.949132 4.294179 0.000000 41 H 4.083157 4.785241 4.287364 4.948672 2.478736 42 H 2.504245 7.485122 8.874367 10.706382 8.879221 43 H 3.185298 6.905716 8.515443 10.535986 9.359274 41 42 43 41 H 0.000000 42 H 6.531344 0.000000 43 H 6.982135 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185737 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3570425640 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000057 0.000044 -0.000029 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. B after Tr= -0.000011 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1777 1281. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3415 2669. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000799 0.000000159 -0.000000284 2 9 0.000000358 0.000001406 -0.000000236 3 9 0.000000986 -0.000000245 0.000000295 4 8 -0.000000517 -0.000000096 -0.000000205 5 1 -0.000000438 -0.000000128 -0.000000057 6 7 0.000000369 -0.000000529 0.000000201 7 7 -0.000000160 -0.000000406 0.000000010 8 7 0.000000128 -0.000000597 0.000000326 9 7 -0.000000059 -0.000000128 -0.000000045 10 7 -0.000000150 0.000000076 0.000000056 11 6 -0.000000024 -0.000000278 0.000000050 12 6 0.000000501 -0.000000652 0.000000246 13 6 0.000000091 -0.000000672 0.000000229 14 6 -0.000000006 -0.000000301 0.000000022 15 6 0.000000316 0.000000081 0.000000081 16 6 0.000000210 0.000000591 -0.000000070 17 6 0.000000481 0.000000997 -0.000000086 18 6 0.000000967 0.000000904 0.000000059 19 6 0.000001062 0.000000509 0.000000212 20 6 0.000000793 0.000000075 0.000000213 21 6 -0.000000015 -0.000000185 0.000000084 22 6 -0.000000202 -0.000000078 -0.000000048 23 6 -0.000000826 0.000000125 -0.000000277 24 6 -0.000000515 0.000000084 -0.000000151 25 6 -0.000000381 0.000000040 -0.000000118 26 6 -0.000000782 0.000000181 -0.000000234 27 6 -0.000000649 0.000000277 -0.000000189 28 6 -0.000000273 0.000000068 -0.000000038 29 6 0.000000039 -0.000000151 0.000000146 30 6 0.000000058 -0.000000082 0.000000076 31 6 -0.000000070 -0.000000098 -0.000000321 32 1 -0.000000209 -0.000000138 -0.000000003 33 1 0.000000808 -0.000000776 0.000000449 34 1 -0.000000185 0.000000671 -0.000000237 35 1 0.000001150 0.000001130 0.000000055 36 1 0.000000247 -0.000000428 0.000000193 37 1 -0.000001181 0.000000296 -0.000000403 38 1 -0.000001098 0.000000283 -0.000000399 39 1 -0.000000943 0.000000287 -0.000000368 40 1 0.000000422 -0.000000235 0.000000159 41 1 0.000000282 -0.000000200 0.000000119 42 1 0.000000420 -0.000000856 0.000000295 43 1 -0.000000209 -0.000000982 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001406 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000040 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 98 DE= 0.00D+00 DEPred=-1.29D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00087 0.00269 0.00319 0.00709 0.01082 Eigenvalues --- 0.01324 0.01567 0.01610 0.01672 0.01834 Eigenvalues --- 0.01915 0.01979 0.01993 0.02109 0.02113 Eigenvalues --- 0.02143 0.02172 0.02202 0.02219 0.02233 Eigenvalues --- 0.02236 0.02245 0.02310 0.02409 0.02496 Eigenvalues --- 0.02504 0.02544 0.02585 0.02618 0.02837 Eigenvalues --- 0.03172 0.03857 0.04297 0.05237 0.05710 Eigenvalues --- 0.05869 0.05914 0.06602 0.06659 0.07479 Eigenvalues --- 0.08284 0.08570 0.09295 0.10562 0.12300 Eigenvalues --- 0.13102 0.14223 0.15761 0.15893 0.15995 Eigenvalues --- 0.16000 0.16002 0.16011 0.16033 0.16101 Eigenvalues --- 0.16707 0.17897 0.19010 0.19763 0.21055 Eigenvalues --- 0.21985 0.22500 0.22803 0.22939 0.23864 Eigenvalues --- 0.23994 0.24290 0.24363 0.24599 0.25004 Eigenvalues --- 0.25232 0.25869 0.26083 0.27066 0.28308 Eigenvalues --- 0.29195 0.29650 0.30784 0.31815 0.32733 Eigenvalues --- 0.33191 0.34225 0.34380 0.35012 0.35128 Eigenvalues --- 0.35257 0.35351 0.35381 0.35446 0.35470 Eigenvalues --- 0.35511 0.35626 0.35661 0.35779 0.35894 Eigenvalues --- 0.36134 0.36291 0.36754 0.41706 0.42735 Eigenvalues --- 0.43199 0.43361 0.44547 0.46136 0.46855 Eigenvalues --- 0.47001 0.48436 0.48835 0.49273 0.49745 Eigenvalues --- 0.50664 0.51493 0.51725 0.53468 0.54294 Eigenvalues --- 0.54730 0.56344 0.57443 0.59160 0.60666 Eigenvalues --- 0.64900 0.68209 1.32551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.02483721D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.67230473D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 -0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 -0.00000 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2.03991 0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78647 0.00000 0.00000 0.00000 0.00000 2.78647 R37 2.64364 0.00000 0.00000 0.00000 0.00000 2.64364 R38 2.64221 -0.00000 0.00000 0.00000 0.00000 2.64221 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R41 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R44 2.71040 -0.00000 0.00000 -0.00000 -0.00000 2.71040 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R47 2.04585 0.00000 0.00000 -0.00000 -0.00000 2.04585 A1 1.55224 0.00000 0.00000 0.00000 0.00000 1.55224 A2 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A3 1.79634 -0.00000 0.00000 0.00000 0.00000 1.79634 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.90655 -0.00000 0.00000 -0.00000 -0.00000 1.90655 A6 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A7 2.28238 0.00000 0.00000 -0.00000 -0.00000 2.28238 A8 1.95571 0.00000 0.00000 0.00000 0.00000 1.95571 A9 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 -0.00000 0.00000 0.00000 0.00000 2.15801 A11 2.12562 -0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 0.00000 0.00000 0.00000 0.00000 1.92730 A13 2.21085 0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 -0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 -0.00000 0.00000 -0.00000 -0.00000 1.93301 A16 1.88749 0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 0.00000 0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 -0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A22 2.01142 -0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 0.00000 0.00000 0.00000 0.00000 2.00318 A24 2.12862 0.00000 0.00000 0.00000 0.00000 2.12862 A25 2.10606 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00001 0.00001 3.14116 D97 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00097 D98 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13838 0.00000 0.00000 0.00001 0.00001 3.13839 D100 -0.00202 0.00000 0.00000 0.00001 0.00001 -0.00201 D101 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D103 3.14043 0.00000 0.00000 0.00001 0.00001 3.14044 D104 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00037 D105 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00045 D106 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000421 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-3.179817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681387 5.296130 7.291147 2 9 0 -1.137533 7.905010 3.756146 3 9 0 3.818357 9.714338 3.895153 4 8 0 3.133399 5.687221 4.876694 5 1 0 3.391150 5.429058 3.965713 6 7 0 5.358897 7.366260 0.981249 7 7 0 4.540801 5.973092 2.545041 8 7 0 5.011681 7.104862 3.122678 9 7 0 2.004546 7.550155 8.468183 10 7 0 -0.402241 9.353917 15.460034 11 6 0 4.769143 6.181540 1.262312 12 6 0 5.489061 7.920795 2.171432 13 6 0 4.924410 7.275538 4.563119 14 6 0 3.515676 7.001727 5.052188 15 6 0 2.372612 8.051833 4.905978 16 6 0 1.032753 7.532436 4.538644 17 6 0 0.076641 8.366352 4.096381 18 6 0 0.271828 9.798991 4.214816 19 6 0 1.548644 10.216406 4.189290 20 6 0 2.585982 9.405630 4.365749 21 6 0 3.013396 7.630611 6.283466 22 6 0 2.262698 6.939591 7.351495 23 6 0 1.047654 5.495997 8.873050 24 6 0 1.313250 6.747718 9.348477 25 6 0 0.937735 7.291095 10.666802 26 6 0 0.270449 6.511202 11.617366 27 6 0 -0.076412 7.036779 12.849096 28 6 0 0.242484 8.363438 13.153809 29 6 0 0.909762 9.151775 12.213002 30 6 0 1.251851 8.616332 10.983087 31 6 0 -0.114388 8.912074 14.430056 32 1 0 4.500575 5.453288 0.510669 33 1 0 5.907935 8.892242 2.387982 34 1 0 0.829463 6.475476 4.642608 35 1 0 -0.577661 10.416229 4.500414 36 1 0 3.614112 8.436803 6.691003 37 1 0 0.524796 4.685881 9.358427 38 1 0 0.017862 5.479860 11.399586 39 1 0 -0.593109 6.425008 13.579441 40 1 0 1.156665 10.180294 12.449799 41 1 0 1.768602 9.220215 10.248002 42 1 0 5.254249 8.281121 4.805013 43 1 0 5.585839 6.551678 5.046404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220038 0.000000 3 F 5.968247 5.277674 0.000000 4 O 2.844446 4.941162 4.201222 0.000000 5 H 3.741586 5.165581 4.307100 0.981310 0.000000 6 N 7.591069 7.084766 4.046921 4.790251 4.065932 7 N 5.582118 6.119033 4.042481 2.738450 1.906825 8 N 5.633693 6.233326 2.971549 2.934999 2.478941 9 N 2.563294 5.674670 5.374589 4.200433 5.166620 10 N 9.356167 11.816132 12.316243 11.745318 12.724533 11 C 6.831181 6.639155 4.507384 3.997970 3.126255 12 C 6.899182 6.813466 2.996542 4.225687 3.718794 13 C 4.677327 6.147731 2.759942 2.414291 2.473311 14 C 3.359555 4.914061 2.964559 1.380167 1.915521 15 C 3.709544 3.696592 2.424020 2.484159 2.966558 16 C 3.605282 2.336933 3.596439 2.816347 3.211617 17 C 4.712537 1.342690 3.982210 4.138889 4.430659 18 C 5.632622 2.404962 3.561912 5.053051 5.374806 19 C 5.817925 3.570114 2.343115 4.847422 5.134541 20 C 5.124864 4.060547 1.354810 3.793059 4.076941 21 C 2.870447 4.867531 3.270157 2.402119 3.218930 22 C 1.744284 5.041839 4.697404 2.907094 3.875388 23 C 1.715803 6.063092 7.088770 4.511957 5.438603 24 C 2.544649 6.214485 6.694411 4.943121 5.918672 25 C 3.990984 7.241602 7.747602 6.396773 7.375027 26 C 4.709918 8.107027 9.081868 7.369674 8.334123 27 C 6.083627 9.195735 10.124804 8.699620 9.670741 28 C 6.771235 9.509504 10.016712 9.166797 10.146220 29 C 6.299688 8.790009 8.829668 8.412439 9.382627 30 C 4.983840 7.644855 7.617833 7.029079 7.998678 31 C 8.201456 10.770021 11.273610 10.593136 11.572496 32 H 7.344889 6.952146 5.484223 4.581055 3.628876 33 H 7.405184 7.244662 2.704393 4.915679 4.562574 34 H 3.021819 2.588137 4.470169 2.446276 2.848757 35 H 6.253551 2.678360 4.492657 6.023045 6.396033 36 H 3.736231 5.610198 3.080680 3.329115 4.064904 37 H 2.446172 6.671707 8.122826 5.281423 6.152208 38 H 4.436254 8.101757 9.417595 7.231715 8.163585 39 H 6.781618 9.949067 11.138499 9.495736 10.454186 40 H 7.123348 9.274690 8.971271 9.024806 9.977319 41 H 4.914167 7.233227 6.693605 6.572342 7.514831 42 H 5.277914 6.488179 2.223453 3.351338 3.508537 43 H 4.675469 6.978539 3.801551 2.605868 2.691622 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206075 6.633501 6.149437 0.000000 10 N 15.709128 14.235894 13.659398 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439640 12 C 1.319465 2.198255 1.341084 7.206129 14.606444 13 C 3.609266 2.432316 1.453140 4.883702 12.305918 14 C 4.483625 2.897371 2.443701 3.775356 11.366888 15 C 4.979097 3.820502 3.322890 3.616139 10.990147 16 C 5.603409 4.325784 4.244955 4.047959 11.164844 17 C 6.213409 5.297459 5.185950 4.847232 11.416533 18 C 6.500185 5.970744 5.560333 5.113777 11.274191 19 C 5.738718 5.446308 4.776190 5.062181 11.470811 20 C 4.827311 4.349553 3.566900 4.539915 11.489791 21 C 5.803857 4.365336 3.776259 2.407746 9.942120 22 C 7.095670 5.406096 5.046496 1.298624 8.870133 23 C 9.185054 7.243852 7.167198 2.301982 7.770077 24 C 9.314524 7.569932 7.250277 1.377212 6.861947 25 C 10.647171 8.982328 8.575869 2.457462 5.387564 26 C 11.821608 10.041542 9.746355 3.742174 4.826969 27 C 13.057447 11.341236 10.977091 4.877123 3.506036 28 C 13.241724 11.693384 11.178230 5.071625 2.591408 29 C 12.212090 10.805459 10.180844 4.217512 3.507909 30 C 10.884267 9.434221 8.843466 2.833376 4.829400 31 C 14.601945 13.098167 12.545891 6.472142 1.157126 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227253 2.130206 7.348911 14.522741 34 H 5.891928 4.292576 4.494136 4.143764 11.261404 35 H 7.545168 7.054332 6.641088 5.534019 11.012381 36 H 6.065610 4.910970 4.057118 2.556408 9.688555 37 H 10.036437 8.012955 8.054078 3.344586 7.738188 38 H 11.858622 9.955060 9.802350 4.101970 5.627792 39 H 13.965199 12.178639 11.883592 5.842835 3.485910 40 H 12.534161 11.280832 10.550574 4.846628 3.489212 41 H 10.109405 8.807071 8.109409 2.452045 5.647629 42 H 3.933077 3.308093 2.067045 4.951131 12.110997 43 H 4.152172 2.771946 2.082400 5.052840 12.335045 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540739 0.000000 14 C 4.075174 3.610774 1.516144 0.000000 15 C 4.745277 4.148152 2.689212 1.559069 0.000000 16 C 5.149746 5.060948 3.900204 2.590422 1.483216 17 C 5.901264 5.761791 4.990850 3.821352 2.454761 18 C 6.482983 5.909531 5.304305 4.364451 2.818432 19 C 5.934556 4.986829 4.492689 3.866261 2.424447 20 C 4.979184 3.930347 3.169305 2.667261 1.473140 21 C 5.513115 4.808528 2.595698 1.470995 1.576549 22 C 6.628353 6.181038 3.869446 2.619281 2.688814 23 C 8.499575 8.397465 6.063951 4.791382 4.901578 24 C 8.811913 8.385909 6.018199 4.834594 4.749606 25 C 10.215441 9.658281 7.290320 6.184934 5.985373 26 C 11.294870 10.883314 8.485633 7.339869 7.199678 27 C 12.588264 12.073461 9.681045 8.584643 8.373839 28 C 12.909648 12.179290 9.843978 8.843320 8.524157 29 C 11.984771 11.104883 8.840723 7.917750 7.532756 30 C 10.620406 9.802193 7.516742 6.550375 6.205322 31 C 14.307137 13.514996 11.199293 10.235780 9.880953 32 H 1.080485 3.134299 4.463472 4.898273 5.531673 33 H 3.148314 1.079842 2.883102 4.049067 4.420984 34 H 5.199411 5.468776 4.173130 2.767750 2.221615 35 H 7.550245 6.961068 6.335666 5.358982 3.802494 36 H 5.990909 4.920184 2.755595 2.180561 2.208130 37 H 9.262751 9.314585 7.004135 5.731684 5.879486 38 H 11.217458 11.002318 8.604415 7.405420 7.370674 39 H 13.435948 13.014332 10.604738 9.483078 9.309727 40 H 12.417725 11.380678 9.210496 8.390046 7.932094 41 H 9.948840 8.986728 6.786663 5.913581 5.501560 42 H 4.146601 2.668468 1.085590 2.172690 2.892508 43 H 3.888875 3.185798 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755338 2.366036 1.343557 0.000000 20 C 2.439522 2.729368 2.352195 1.328369 0.000000 21 C 2.641399 3.734861 4.061697 3.635576 2.647832 22 C 3.126717 4.172561 4.688122 4.609440 3.885942 23 C 4.788985 5.656710 6.388803 6.668647 6.161772 24 C 4.881490 5.633266 6.062120 6.221288 5.788948 25 C 6.133644 6.713278 6.954215 7.133640 6.847718 26 C 7.192519 7.748830 8.099834 8.398728 8.144038 27 C 8.398781 8.854446 9.072038 9.367128 9.201466 28 C 8.691154 9.058947 9.053578 9.246737 9.154679 29 C 7.844307 8.196983 8.049648 8.119210 8.028296 30 C 6.538629 6.990732 6.940362 6.985986 6.796474 31 C 10.052828 10.349838 10.260941 10.456588 10.431964 32 H 5.707296 6.396442 7.105501 6.703241 5.843656 33 H 5.499257 6.099113 5.993765 4.899137 3.900065 34 H 1.081341 2.107253 3.397015 3.836310 3.427508 35 H 3.303204 2.189372 1.088201 2.158217 3.323866 36 H 3.480509 4.387565 4.376976 3.700232 2.720750 37 H 5.620605 6.437068 7.257039 7.639041 7.172960 38 H 7.232952 7.853159 8.386913 8.761651 8.454690 39 H 9.252342 9.702877 9.991400 10.350688 10.192294 40 H 8.343433 8.616057 8.291157 8.269883 8.245903 41 H 5.998903 6.436944 6.242967 6.144003 5.941665 42 H 4.295639 5.226572 5.241830 4.225631 2.928673 43 H 4.685114 5.877657 6.282936 5.519404 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477073 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540080 1.474534 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280594 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796157 29 C 6.472914 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704826 4.230439 32 H 6.346465 7.349428 9.047314 9.483746 10.918718 33 H 5.014466 6.460423 8.787088 8.611539 9.788025 34 H 2.965858 3.099619 4.347830 4.738498 6.080121 35 H 4.882073 5.318206 6.780138 6.366885 7.077233 36 H 1.084846 2.122314 4.471730 3.899890 4.927740 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306635 4.853570 2.728391 2.737251 2.159563 39 H 8.227491 6.870788 5.070038 4.651817 3.402507 40 H 6.926182 6.141512 5.894714 4.628747 3.402129 41 H 4.449033 3.719560 4.034855 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206921 7.346633 43 H 3.051537 4.062904 6.029328 6.066406 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781389 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931968 13.254924 13.654644 12.787390 11.411862 33 H 11.073940 12.193853 12.177028 11.026338 9.779115 34 H 6.997216 8.275392 8.737819 8.029937 6.705471 35 H 8.162079 9.020666 8.931284 7.955834 6.972215 36 H 6.257562 7.314516 7.289796 6.190087 4.902499 37 H 2.915355 4.251228 5.292357 5.314226 4.314692 38 H 1.083926 2.129310 3.382717 3.865241 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624328 9.729933 9.737913 8.631971 7.368864 43 H 8.451778 9.652896 9.877445 8.943508 7.634818 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464038 4.163096 0.000000 34 H 10.130252 5.620930 6.059289 0.000000 35 H 10.053600 8.144773 6.989125 4.186854 0.000000 36 H 8.603519 6.919805 4.897452 3.974544 5.127160 37 H 6.632547 9.730291 9.760060 5.053160 7.592930 38 H 4.580538 11.775565 11.293641 6.877987 8.504173 39 H 2.671744 14.059966 13.175719 9.049489 9.917601 40 H 2.673083 13.269105 11.201510 8.647830 8.139796 41 H 4.596757 10.792083 8.889407 6.311578 6.322196 42 H 11.039104 5.196735 2.577366 4.781785 6.217929 43 H 11.230181 4.791362 3.556570 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621728 2.248047 0.000000 39 H 8.318570 4.700131 2.453234 0.000000 40 H 6.499427 6.335962 4.949131 4.294179 0.000000 41 H 4.083122 4.785246 4.287364 4.948671 2.478736 42 H 2.504245 7.485123 8.874413 10.706416 8.879179 43 H 3.185295 6.905715 8.515520 10.536041 9.359204 41 42 43 41 H 0.000000 42 H 6.531291 0.000000 43 H 6.982049 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185737 0.0636831 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3570641385 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000094 -0.000071 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1223 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2347. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 3122 2939. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 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 -0.000000913 0.000000026 -0.000000226 2 9 0.000000256 0.000001320 -0.000000259 3 9 0.000000873 -0.000000285 0.000000387 4 8 -0.000000402 -0.000000276 -0.000000443 5 1 -0.000000589 -0.000000022 0.000000280 6 7 0.000000551 -0.000000327 0.000000079 7 7 -0.000000160 -0.000000302 -0.000000048 8 7 0.000000273 -0.000000472 -0.000000042 9 7 -0.000000182 -0.000000061 0.000000084 10 7 -0.000000049 -0.000000112 -0.000000238 11 6 -0.000000192 -0.000000602 0.000000305 12 6 0.000000372 -0.000000679 0.000000567 13 6 0.000000070 -0.000000717 0.000000169 14 6 -0.000000061 -0.000000086 0.000000078 15 6 0.000000385 0.000000052 -0.000000279 16 6 0.000000051 0.000000781 -0.000000089 17 6 0.000000584 0.000000965 -0.000000030 18 6 0.000000936 0.000000688 0.000000114 19 6 0.000001289 0.000000856 0.000000074 20 6 0.000000766 -0.000000093 0.000000347 21 6 0.000000118 -0.000000375 0.000000268 22 6 -0.000000174 -0.000000088 -0.000000118 23 6 -0.000000774 0.000000322 -0.000000423 24 6 -0.000000472 0.000000007 -0.000000104 25 6 -0.000000374 0.000000135 -0.000000115 26 6 -0.000000670 0.000000162 -0.000000442 27 6 -0.000000713 0.000000293 -0.000000037 28 6 -0.000000311 -0.000000102 0.000000019 29 6 0.000000098 0.000000089 0.000000167 30 6 -0.000000038 -0.000000333 -0.000000066 31 6 -0.000000196 0.000000184 0.000000030 32 1 -0.000000189 -0.000000170 -0.000000076 33 1 0.000000778 -0.000000829 0.000000474 34 1 -0.000000173 0.000000635 -0.000000266 35 1 0.000001134 0.000001173 0.000000068 36 1 0.000000282 -0.000000379 0.000000183 37 1 -0.000001161 0.000000292 -0.000000423 38 1 -0.000001039 0.000000248 -0.000000362 39 1 -0.000000892 0.000000270 -0.000000356 40 1 0.000000393 -0.000000234 0.000000152 41 1 0.000000283 -0.000000165 0.000000094 42 1 0.000000389 -0.000000797 0.000000344 43 1 -0.000000156 -0.000000992 0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001320 RMS 0.000000470 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 0.000000065 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 99 DE= -1.86D-11 DEPred=-3.18D-11 R= 5.86D-01 Trust test= 5.86D-01 RLast= 2.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00081 0.00284 0.00318 0.00716 0.01089 Eigenvalues --- 0.01330 0.01563 0.01602 0.01677 0.01834 Eigenvalues --- 0.01912 0.01987 0.01993 0.02107 0.02113 Eigenvalues --- 0.02143 0.02172 0.02202 0.02220 0.02233 Eigenvalues --- 0.02236 0.02246 0.02334 0.02411 0.02489 Eigenvalues --- 0.02505 0.02543 0.02584 0.02620 0.02848 Eigenvalues --- 0.03153 0.03847 0.04243 0.05173 0.05708 Eigenvalues --- 0.05868 0.05909 0.06603 0.06661 0.07479 Eigenvalues --- 0.08298 0.08551 0.09296 0.10585 0.12404 Eigenvalues --- 0.13080 0.14183 0.15772 0.15888 0.15994 Eigenvalues --- 0.16000 0.16002 0.16011 0.16033 0.16103 Eigenvalues --- 0.16745 0.17888 0.19006 0.19762 0.21046 Eigenvalues --- 0.21992 0.22468 0.22822 0.22935 0.23874 Eigenvalues --- 0.23965 0.24285 0.24371 0.24597 0.25004 Eigenvalues --- 0.25233 0.25870 0.26098 0.26933 0.28324 Eigenvalues --- 0.29175 0.29652 0.30810 0.31808 0.32732 Eigenvalues --- 0.33194 0.34187 0.34381 0.35016 0.35128 Eigenvalues --- 0.35231 0.35346 0.35381 0.35446 0.35470 Eigenvalues --- 0.35511 0.35624 0.35659 0.35778 0.35895 Eigenvalues --- 0.36134 0.36293 0.36727 0.41731 0.42720 Eigenvalues --- 0.42952 0.43343 0.44647 0.46139 0.46835 Eigenvalues --- 0.46988 0.48430 0.48822 0.49287 0.49743 Eigenvalues --- 0.50665 0.51487 0.51735 0.53463 0.54219 Eigenvalues --- 0.54712 0.56340 0.57350 0.59151 0.60707 Eigenvalues --- 0.64908 0.68177 1.32293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-4.22041257D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55603 0.44397 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 0.00000 -0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 -0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R17 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 -0.00000 -0.00000 -0.00000 2.86510 R19 2.05147 0.00000 -0.00000 -0.00000 -0.00000 2.05147 R20 2.06580 0.00000 0.00000 0.00000 0.00000 2.06580 R21 2.94621 -0.00000 -0.00000 -0.00000 -0.00000 2.94621 R22 2.77978 -0.00000 -0.00000 -0.00000 -0.00000 2.77978 R23 2.80287 -0.00000 -0.00000 -0.00000 -0.00000 2.80287 R24 2.78383 -0.00000 -0.00000 -0.00000 -0.00000 2.78383 R25 2.97925 0.00000 0.00000 0.00000 0.00000 2.97925 R26 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74146 0.00000 -0.00000 -0.00000 -0.00000 2.74146 R29 2.53895 0.00000 0.00000 0.00000 0.00000 2.53896 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51025 0.00000 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0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D92 -3.13792 0.00000 0.00001 0.00000 0.00001 -3.13792 D93 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14055 D94 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D95 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D96 3.14116 0.00000 -0.00000 0.00000 -0.00000 3.14116 D97 -0.00097 0.00000 -0.00000 0.00000 -0.00000 -0.00098 D98 -3.14138 0.00000 0.00000 -0.00000 0.00000 -3.14138 D99 3.13839 -0.00000 -0.00001 0.00000 -0.00001 3.13839 D100 -0.00201 -0.00000 -0.00000 -0.00000 -0.00000 -0.00201 D101 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D103 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D104 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D105 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00046 D106 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D107 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D108 -0.00087 -0.00000 -0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14110 -0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 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 0.000032 0.000004 NO Predicted change in Energy=-1.968796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681369 5.296133 7.291140 2 9 0 -1.137528 7.905041 3.756142 3 9 0 3.818376 9.714336 3.895166 4 8 0 3.133388 5.687219 4.876691 5 1 0 3.391139 5.429055 3.965711 6 7 0 5.358894 7.366255 0.981250 7 7 0 4.540798 5.973084 2.545040 8 7 0 5.011680 7.104852 3.122679 9 7 0 2.004547 7.550151 8.468184 10 7 0 -0.402248 9.353916 15.460031 11 6 0 4.769138 6.181535 1.262311 12 6 0 5.489060 7.920787 2.171435 13 6 0 4.924410 7.275524 4.563121 14 6 0 3.515674 7.001722 5.052188 15 6 0 2.372617 8.051835 4.905977 16 6 0 1.032755 7.532449 4.538640 17 6 0 0.076650 8.366374 4.096380 18 6 0 0.271847 9.799011 4.214821 19 6 0 1.548665 10.216419 4.189298 20 6 0 2.585997 9.405633 4.365756 21 6 0 3.013397 7.630606 6.283467 22 6 0 2.262693 6.939589 7.351494 23 6 0 1.047639 5.496000 8.873044 24 6 0 1.313246 6.747716 9.348475 25 6 0 0.937735 7.291092 10.666802 26 6 0 0.270500 6.511183 11.617388 27 6 0 -0.076362 7.036759 12.849117 28 6 0 0.242481 8.363436 13.153808 29 6 0 0.909709 9.151791 12.212980 30 6 0 1.251800 8.616346 10.983065 31 6 0 -0.114393 8.912074 14.430054 32 1 0 4.500569 5.453285 0.510667 33 1 0 5.907935 8.892233 2.387987 34 1 0 0.829458 6.475490 4.642599 35 1 0 -0.577639 10.416253 4.500420 36 1 0 3.614116 8.436795 6.691005 37 1 0 0.524770 4.685889 9.358417 38 1 0 0.017959 5.479825 11.399627 39 1 0 -0.593018 6.424975 13.579480 40 1 0 1.156572 10.180323 12.449760 41 1 0 1.768513 9.220243 10.247964 42 1 0 5.254257 8.281105 4.805018 43 1 0 5.585834 6.551658 5.046403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220037 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844446 4.941163 4.201223 0.000000 5 H 3.741585 5.165583 4.307104 0.981309 0.000000 6 N 7.591067 7.084759 4.046923 4.790250 4.065933 7 N 5.582120 6.119036 4.042487 2.738451 1.906827 8 N 5.633693 6.233324 2.971551 2.934999 2.478941 9 N 2.563294 5.674673 5.374585 4.200432 5.166619 10 N 9.356166 11.816129 12.316237 11.745318 12.724532 11 C 6.831181 6.639154 4.507389 3.997970 3.126256 12 C 6.899181 6.813458 2.996540 4.225686 3.718793 13 C 4.677328 6.147731 2.759942 2.414291 2.473311 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709544 3.696591 2.424019 2.484158 2.966558 16 C 3.605282 2.336933 3.596439 2.816347 3.211617 17 C 4.712536 1.342690 3.982211 4.138890 4.430661 18 C 5.632619 2.404963 3.561912 5.053051 5.374807 19 C 5.817925 3.570116 2.343115 4.847423 5.134545 20 C 5.124863 4.060547 1.354810 3.793060 4.076943 21 C 2.870447 4.867531 3.270154 2.402118 3.218930 22 C 1.744284 5.041840 4.697401 2.907093 3.875387 23 C 1.715803 6.063094 7.088766 4.511957 5.438602 24 C 2.544649 6.214490 6.694408 4.943120 5.918670 25 C 3.990984 7.241607 7.747597 6.396772 7.375025 26 C 4.709917 8.107069 9.081868 7.369671 8.334120 27 C 6.083627 9.195770 10.124804 8.699617 9.670739 28 C 6.771235 9.509504 10.016706 9.166796 10.146219 29 C 6.299688 8.789976 8.829657 8.412440 9.382628 30 C 4.983840 7.644819 7.617822 7.029081 7.998679 31 C 8.201456 10.770019 11.273604 10.593135 11.572495 32 H 7.344889 6.952147 5.484230 4.581056 3.628878 33 H 7.405181 7.244649 2.704385 4.915676 4.562573 34 H 3.021821 2.588137 4.470169 2.446276 2.848757 35 H 6.253548 2.678359 4.492657 6.023045 6.396034 36 H 3.736232 5.610196 3.080674 3.329115 4.064904 37 H 2.446172 6.671706 8.122822 5.281423 6.152207 38 H 4.436254 8.101832 9.417600 7.231709 8.163580 39 H 6.781618 9.949123 11.138502 9.495732 10.454182 40 H 7.123348 9.274631 8.971255 9.024808 9.977320 41 H 4.914167 7.233158 6.693587 6.572345 7.514833 42 H 5.277915 6.488179 2.223452 3.351338 3.508537 43 H 4.675472 6.978539 3.801550 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633502 6.149436 0.000000 10 N 15.709126 14.235896 13.659398 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439640 12 C 1.319465 2.198255 1.341084 7.206126 14.606442 13 C 3.609266 2.432315 1.453140 4.883702 12.305920 14 C 4.483623 2.897372 2.443701 3.775356 11.366888 15 C 4.979091 3.820502 3.322888 3.616141 10.990148 16 C 5.603402 4.325786 4.244953 4.047963 11.164845 17 C 6.213402 5.297462 5.185948 4.847234 11.416530 18 C 6.500179 5.970747 5.560331 5.113777 11.274186 19 C 5.738714 5.446313 4.776190 5.062181 11.470807 20 C 4.827308 4.349557 3.566900 4.539914 11.489788 21 C 5.803855 4.365337 3.776259 2.407746 9.942121 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185052 7.243852 7.167197 2.301982 7.770077 24 C 9.314521 7.569932 7.250276 1.377212 6.861947 25 C 10.647169 8.982329 8.575868 2.457462 5.387563 26 C 11.821604 10.041538 9.746349 3.742173 4.826969 27 C 13.057444 11.341234 10.977085 4.877123 3.506036 28 C 13.241722 11.693385 11.178230 5.071625 2.591407 29 C 12.212090 10.805464 10.180849 4.217513 3.507909 30 C 10.884266 9.434226 8.843471 2.833377 4.829400 31 C 14.601943 13.098168 12.545891 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209134 33 H 2.146849 3.227252 2.130206 7.348906 14.522738 34 H 5.891920 4.292576 4.494133 4.143770 11.261407 35 H 7.545162 7.054336 6.641087 5.534020 11.012375 36 H 6.065608 4.910971 4.057118 2.556407 9.688556 37 H 10.036436 8.012956 8.054078 3.344586 7.738187 38 H 11.858616 9.955054 9.802338 4.101968 5.627791 39 H 13.965194 12.178634 11.883583 5.842834 3.485909 40 H 12.534161 11.280839 10.550584 4.846629 3.489212 41 H 10.109406 8.807079 8.109420 2.452047 5.647629 42 H 3.933077 3.308094 2.067046 4.951130 12.110998 43 H 4.152172 2.771943 2.082400 5.052840 12.335049 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540739 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745276 4.148145 2.689212 1.559068 0.000000 16 C 5.149743 5.060940 3.900204 2.590422 1.483215 17 C 5.901263 5.761783 4.990850 3.821352 2.454761 18 C 6.482983 5.909523 5.304304 4.364450 2.818431 19 C 5.934558 4.986823 4.492690 3.866262 2.424448 20 C 4.979185 3.930342 3.169306 2.667261 1.473139 21 C 5.513115 4.808526 2.595698 1.470995 1.576550 22 C 6.628353 6.181035 3.869447 2.619280 2.688815 23 C 8.499574 8.397462 6.063951 4.791381 4.901579 24 C 8.811913 8.385906 6.018198 4.834594 4.749608 25 C 10.215440 9.658278 7.290319 6.184933 5.985375 26 C 11.294868 10.883307 8.485623 7.339866 7.199690 27 C 12.588263 12.073455 9.681037 8.584641 8.373849 28 C 12.909648 12.179287 9.843979 8.843320 8.524159 29 C 11.984772 11.104884 8.840733 7.917752 7.532748 30 C 10.620407 9.802194 7.516752 6.550378 6.205312 31 C 14.307137 13.514994 11.199295 10.235780 9.880954 32 H 1.080485 3.134299 4.463472 4.898274 5.531672 33 H 3.148315 1.079842 2.883101 4.049063 4.420975 34 H 5.199407 5.468768 4.173129 2.767750 2.221615 35 H 7.550245 6.961060 6.335666 5.358981 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262751 9.314583 7.004136 5.731684 5.879486 38 H 11.217454 11.002308 8.604396 7.405415 7.370695 39 H 13.435945 13.014323 10.604725 9.483074 9.309743 40 H 12.417727 11.380682 9.210513 8.390050 7.932079 41 H 9.948842 8.986733 6.786683 5.913586 5.501540 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185799 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635576 2.647831 22 C 3.126719 4.172561 4.688121 4.609440 3.885941 23 C 4.788987 5.656711 6.388802 6.668647 6.161771 24 C 4.881495 5.633270 6.062121 6.221289 5.788947 25 C 6.133649 6.713282 6.954216 7.133641 6.847718 26 C 7.192544 7.748863 8.099865 8.398751 8.144050 27 C 8.398802 8.854474 9.072065 9.367146 9.201475 28 C 8.691155 9.058947 9.053575 9.246735 9.154676 29 C 7.844291 8.196955 8.049616 8.119186 8.028282 30 C 6.538610 6.990701 6.940327 6.985960 6.796458 31 C 10.052829 10.349836 10.260936 10.456585 10.431960 32 H 5.707296 6.396443 7.105504 6.703246 5.843660 33 H 5.499245 6.099100 5.993752 4.899125 3.900054 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376972 3.700228 2.720747 37 H 5.620605 6.437066 7.257036 7.639040 7.172957 38 H 7.232995 7.853218 8.386970 8.761692 8.454711 39 H 9.252373 9.702921 9.991444 10.350719 10.192310 40 H 8.343403 8.616009 8.291101 8.269841 8.245879 41 H 5.998863 6.436885 6.242900 6.143951 5.941635 42 H 4.295639 5.226572 5.241830 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472915 5.509851 4.953686 3.761356 2.419432 30 C 5.114796 4.125740 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346466 7.349429 9.047314 9.483746 10.918718 33 H 5.014461 6.460419 8.787083 8.611534 9.788019 34 H 2.965861 3.099623 4.347835 4.738505 6.080128 35 H 4.882072 5.318205 6.780137 6.366887 7.077235 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853569 2.728393 2.737251 2.159563 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719562 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206919 7.346632 43 H 3.051539 4.062905 6.029329 6.066406 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654644 12.787391 11.411862 33 H 11.073930 12.193844 12.177023 11.026338 9.779115 34 H 6.997242 8.275414 8.737824 8.029925 6.705457 35 H 8.162117 9.020699 8.931281 7.955794 6.972173 36 H 6.257555 7.314511 7.289796 6.190092 4.902505 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624317 9.729924 9.737914 8.631981 7.368875 43 H 8.451761 9.652882 9.877448 8.943526 7.634838 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464034 4.163096 0.000000 34 H 10.130255 5.620927 6.059278 0.000000 35 H 10.053595 8.144776 6.989112 4.186854 0.000000 36 H 8.603519 6.919806 4.897448 3.974545 5.127156 37 H 6.632546 9.730291 9.760056 5.053163 7.592925 38 H 4.580538 11.775566 11.293627 6.878031 8.504241 39 H 2.671744 14.059967 13.175708 9.049521 9.917654 40 H 2.673083 13.269105 11.201513 8.647806 8.139727 41 H 4.596757 10.792083 8.889412 6.311546 6.322114 42 H 11.039105 5.196736 2.577365 4.781785 6.217929 43 H 11.230185 4.791360 3.556573 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621717 2.248050 0.000000 39 H 8.318563 4.700132 2.453234 0.000000 40 H 6.499436 6.335959 4.949131 4.294179 0.000000 41 H 4.083136 4.785244 4.287364 4.948671 2.478736 42 H 2.504246 7.485123 8.874393 10.706401 8.879196 43 H 3.185299 6.905718 8.515487 10.536018 9.359234 41 42 43 41 H 0.000000 42 H 6.531313 0.000000 43 H 6.982086 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185737 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571945631 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000043 0.000033 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1766. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2399 2004. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1766. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2741 1308. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000802 0.000000108 -0.000000252 2 9 0.000000349 0.000001406 -0.000000239 3 9 0.000001025 -0.000000250 0.000000318 4 8 -0.000000481 -0.000000107 -0.000000080 5 1 -0.000000480 -0.000000142 -0.000000147 6 7 0.000000406 -0.000000498 0.000000209 7 7 -0.000000182 -0.000000331 0.000000040 8 7 0.000000179 -0.000000619 0.000000196 9 7 -0.000000162 -0.000000094 -0.000000013 10 7 -0.000000107 0.000000031 -0.000000021 11 6 -0.000000022 -0.000000332 0.000000071 12 6 0.000000467 -0.000000643 0.000000326 13 6 0.000000066 -0.000000685 0.000000179 14 6 -0.000000014 -0.000000235 0.000000101 15 6 0.000000335 0.000000067 0.000000098 16 6 0.000000185 0.000000597 -0.000000096 17 6 0.000000484 0.000001006 -0.000000103 18 6 0.000000997 0.000000949 0.000000073 19 6 0.000000983 0.000000448 0.000000197 20 6 0.000000775 0.000000102 0.000000238 21 6 0.000000064 -0.000000211 0.000000027 22 6 -0.000000244 -0.000000066 -0.000000049 23 6 -0.000000859 0.000000186 -0.000000292 24 6 -0.000000468 0.000000046 -0.000000170 25 6 -0.000000418 0.000000035 -0.000000128 26 6 -0.000000734 0.000000161 -0.000000254 27 6 -0.000000672 0.000000144 -0.000000255 28 6 -0.000000245 0.000000040 -0.000000074 29 6 0.000000103 -0.000000084 0.000000038 30 6 0.000000013 -0.000000082 0.000000018 31 6 -0.000000173 0.000000034 -0.000000048 32 1 -0.000000197 -0.000000164 -0.000000025 33 1 0.000000816 -0.000000804 0.000000433 34 1 -0.000000193 0.000000667 -0.000000221 35 1 0.000001162 0.000001129 0.000000044 36 1 0.000000290 -0.000000480 0.000000194 37 1 -0.000001155 0.000000309 -0.000000411 38 1 -0.000001078 0.000000292 -0.000000384 39 1 -0.000000948 0.000000273 -0.000000339 40 1 0.000000436 -0.000000208 0.000000179 41 1 0.000000297 -0.000000205 0.000000137 42 1 0.000000402 -0.000000835 0.000000316 43 1 -0.000000203 -0.000000956 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001406 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000016 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 24 100 DE= -1.68D-11 DEPred=-1.97D-11 R= 8.55D-01 Trust test= 8.55D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00074 0.00272 0.00326 0.00731 0.01086 Eigenvalues --- 0.01327 0.01567 0.01610 0.01673 0.01834 Eigenvalues --- 0.01913 0.01984 0.01994 0.02109 0.02114 Eigenvalues --- 0.02143 0.02172 0.02202 0.02219 0.02233 Eigenvalues --- 0.02236 0.02247 0.02318 0.02412 0.02498 Eigenvalues --- 0.02507 0.02544 0.02586 0.02622 0.02852 Eigenvalues --- 0.03172 0.03854 0.04283 0.05244 0.05708 Eigenvalues --- 0.05875 0.05903 0.06595 0.06662 0.07485 Eigenvalues --- 0.08283 0.08588 0.09298 0.10560 0.12351 Eigenvalues --- 0.13108 0.14369 0.15766 0.15891 0.15994 Eigenvalues --- 0.16001 0.16002 0.16011 0.16033 0.16105 Eigenvalues --- 0.16736 0.17898 0.19024 0.19803 0.21048 Eigenvalues --- 0.21990 0.22534 0.22839 0.22933 0.23872 Eigenvalues --- 0.23999 0.24287 0.24371 0.24598 0.25003 Eigenvalues --- 0.25232 0.25865 0.26155 0.27059 0.28331 Eigenvalues --- 0.29238 0.29667 0.30814 0.31811 0.32752 Eigenvalues --- 0.33188 0.34234 0.34382 0.35023 0.35127 Eigenvalues --- 0.35293 0.35348 0.35382 0.35447 0.35470 Eigenvalues --- 0.35510 0.35623 0.35661 0.35776 0.35898 Eigenvalues --- 0.36134 0.36293 0.36764 0.41738 0.42732 Eigenvalues --- 0.43304 0.43345 0.44761 0.46139 0.46843 Eigenvalues --- 0.46991 0.48442 0.48871 0.49253 0.49762 Eigenvalues --- 0.50708 0.51488 0.51749 0.53460 0.54372 Eigenvalues --- 0.54734 0.56355 0.57493 0.59163 0.60697 Eigenvalues --- 0.64911 0.68183 1.32555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-6.03571347D-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: 0.62926 0.37074 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 -0.00000 0.00000 0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 -0.00000 0.00000 1.85441 R6 2.60814 0.00000 -0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 -0.00000 0.00000 -0.00000 2.55663 R8 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 -0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 0.00000 2.74604 R13 2.45404 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D109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.200222D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681374 5.296133 7.291142 2 9 0 -1.137529 7.905029 3.756142 3 9 0 3.818369 9.714338 3.895163 4 8 0 3.133393 5.687219 4.876693 5 1 0 3.391144 5.429056 3.965713 6 7 0 5.358893 7.366257 0.981250 7 7 0 4.540800 5.973086 2.545041 8 7 0 5.011680 7.104856 3.122679 9 7 0 2.004547 7.550153 8.468184 10 7 0 -0.402246 9.353916 15.460032 11 6 0 4.769140 6.181537 1.262312 12 6 0 5.489058 7.920790 2.171434 13 6 0 4.924411 7.275529 4.563120 14 6 0 3.515675 7.001724 5.052188 15 6 0 2.372615 8.051834 4.905977 16 6 0 1.032755 7.532443 4.538640 17 6 0 0.076647 8.366365 4.096379 18 6 0 0.271840 9.799003 4.214819 19 6 0 1.548657 10.216415 4.189295 20 6 0 2.585991 9.405632 4.365753 21 6 0 3.013396 7.630608 6.283467 22 6 0 2.262694 6.939590 7.351494 23 6 0 1.047644 5.496000 8.873046 24 6 0 1.313248 6.747717 9.348476 25 6 0 0.937736 7.291093 10.666802 26 6 0 0.270481 6.511190 11.617380 27 6 0 -0.076381 7.036767 12.849109 28 6 0 0.242483 8.363437 13.153808 29 6 0 0.909730 9.151784 12.212989 30 6 0 1.251820 8.616340 10.983074 31 6 0 -0.114391 8.912074 14.430054 32 1 0 4.500573 5.453285 0.510668 33 1 0 5.907932 8.892238 2.387985 34 1 0 0.829460 6.475484 4.642600 35 1 0 -0.577648 10.416243 4.500417 36 1 0 3.614113 8.436799 6.691004 37 1 0 0.524779 4.685887 9.358421 38 1 0 0.017921 5.479839 11.399611 39 1 0 -0.593054 6.424988 13.579465 40 1 0 1.156609 10.180312 12.449775 41 1 0 1.768548 9.220232 10.247979 42 1 0 5.254254 8.281111 4.805016 43 1 0 5.585836 6.551666 5.046403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220037 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844446 4.941163 4.201223 0.000000 5 H 3.741585 5.165583 4.307104 0.981309 0.000000 6 N 7.591067 7.084759 4.046923 4.790250 4.065933 7 N 5.582119 6.119035 4.042486 2.738451 1.906827 8 N 5.633693 6.233324 2.971552 2.934999 2.478941 9 N 2.563294 5.674673 5.374585 4.200431 5.166619 10 N 9.356166 11.816132 12.316237 11.745318 12.724532 11 C 6.831181 6.639153 4.507389 3.997970 3.126256 12 C 6.899181 6.813458 2.996541 4.225686 3.718793 13 C 4.677328 6.147731 2.759942 2.414291 2.473311 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709544 3.696591 2.424019 2.484158 2.966558 16 C 3.605282 2.336933 3.596439 2.816347 3.211617 17 C 4.712536 1.342690 3.982211 4.138890 4.430661 18 C 5.632619 2.404963 3.561912 5.053051 5.374807 19 C 5.817924 3.570116 2.343115 4.847423 5.134545 20 C 5.124862 4.060547 1.354810 3.793060 4.076943 21 C 2.870447 4.867531 3.270154 2.402118 3.218930 22 C 1.744284 5.041840 4.697401 2.907093 3.875387 23 C 1.715803 6.063094 7.088766 4.511957 5.438602 24 C 2.544649 6.214489 6.694408 4.943119 5.918670 25 C 3.990984 7.241607 7.747597 6.396772 7.375025 26 C 4.709917 8.107055 9.081867 7.369672 8.334120 27 C 6.083627 9.195758 10.124802 8.699618 9.670739 28 C 6.771235 9.509506 10.016707 9.166796 10.146219 29 C 6.299688 8.789991 8.829659 8.412439 9.382627 30 C 4.983840 7.644835 7.617825 7.029080 7.998678 31 C 8.201456 10.770021 11.273605 10.593135 11.572495 32 H 7.344889 6.952146 5.484230 4.581056 3.628877 33 H 7.405181 7.244650 2.704386 4.915676 4.562573 34 H 3.021821 2.588137 4.470169 2.446276 2.848756 35 H 6.253547 2.678360 4.492657 6.023045 6.396034 36 H 3.736232 5.610196 3.080674 3.329115 4.064904 37 H 2.446172 6.671707 8.122822 5.281422 6.152207 38 H 4.436254 8.101805 9.417597 7.231711 8.163581 39 H 6.781618 9.949103 11.138500 9.495733 10.454183 40 H 7.123348 9.274656 8.971259 9.024807 9.977319 41 H 4.914167 7.233187 6.693592 6.572343 7.514832 42 H 5.277915 6.488179 2.223452 3.351338 3.508537 43 H 4.675472 6.978539 3.801550 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633501 6.149436 0.000000 10 N 15.709126 14.235895 13.659398 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206126 14.606442 13 C 3.609266 2.432315 1.453140 4.883702 12.305919 14 C 4.483623 2.897372 2.443701 3.775356 11.366888 15 C 4.979092 3.820502 3.322888 3.616141 10.990148 16 C 5.603402 4.325785 4.244953 4.047963 11.164846 17 C 6.213403 5.297462 5.185948 4.847234 11.416532 18 C 6.500179 5.970747 5.560331 5.113777 11.274188 19 C 5.738715 5.446313 4.776190 5.062181 11.470808 20 C 4.827308 4.349557 3.566900 4.539914 11.489789 21 C 5.803856 4.365337 3.776259 2.407746 9.942120 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185052 7.243852 7.167197 2.301982 7.770077 24 C 9.314522 7.569932 7.250276 1.377212 6.861947 25 C 10.647169 8.982328 8.575868 2.457462 5.387564 26 C 11.821605 10.041540 9.746351 3.742174 4.826969 27 C 13.057444 11.341234 10.977087 4.877123 3.506036 28 C 13.241722 11.693385 11.178230 5.071625 2.591407 29 C 12.212089 10.805462 10.180847 4.217513 3.507909 30 C 10.884266 9.434224 8.843469 2.833377 4.829400 31 C 14.601943 13.098168 12.545891 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348906 14.522738 34 H 5.891920 4.292575 4.494133 4.143771 11.261408 35 H 7.545162 7.054335 6.641087 5.534019 11.012378 36 H 6.065609 4.910971 4.057118 2.556407 9.688555 37 H 10.036436 8.012955 8.054078 3.344586 7.738187 38 H 11.858618 9.955056 9.802343 4.101969 5.627791 39 H 13.965195 12.178636 11.883587 5.842834 3.485909 40 H 12.534160 11.280836 10.550580 4.846628 3.489213 41 H 10.109405 8.807076 8.109416 2.452046 5.647629 42 H 3.933077 3.308094 2.067046 4.951131 12.110998 43 H 4.152172 2.771943 2.082400 5.052840 12.335048 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745275 4.148146 2.689212 1.559068 0.000000 16 C 5.149743 5.060941 3.900204 2.590422 1.483216 17 C 5.901263 5.761783 4.990850 3.821352 2.454761 18 C 6.482983 5.909524 5.304304 4.364450 2.818431 19 C 5.934558 4.986824 4.492690 3.866262 2.424448 20 C 4.979185 3.930343 3.169306 2.667261 1.473139 21 C 5.513115 4.808526 2.595698 1.470995 1.576550 22 C 6.628352 6.181036 3.869447 2.619280 2.688815 23 C 8.499574 8.397462 6.063951 4.791381 4.901579 24 C 8.811912 8.385906 6.018198 4.834594 4.749608 25 C 10.215440 9.658278 7.290319 6.184933 5.985375 26 C 11.294868 10.883309 8.485626 7.339867 7.199686 27 C 12.588263 12.073457 9.681040 8.584642 8.373846 28 C 12.909648 12.179287 9.843979 8.843320 8.524159 29 C 11.984771 11.104883 8.840729 7.917751 7.532752 30 C 10.620406 9.802192 7.516748 6.550376 6.205317 31 C 14.307136 13.514994 11.199294 10.235780 9.880955 32 H 1.080485 3.134299 4.463472 4.898274 5.531672 33 H 3.148315 1.079842 2.883101 4.049063 4.420975 34 H 5.199406 5.468768 4.173129 2.767750 2.221615 35 H 7.550245 6.961061 6.335666 5.358981 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262751 9.314583 7.004136 5.731684 5.879486 38 H 11.217455 11.002311 8.604403 7.405417 7.370688 39 H 13.435946 13.014326 10.604730 9.483076 9.309738 40 H 12.417726 11.380679 9.210506 8.390048 7.932086 41 H 9.948841 8.986730 6.786675 5.913584 5.501549 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185799 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635576 2.647831 22 C 3.126719 4.172561 4.688121 4.609440 3.885941 23 C 4.788987 5.656711 6.388802 6.668647 6.161771 24 C 4.881495 5.633270 6.062121 6.221288 5.788947 25 C 6.133649 6.713282 6.954216 7.133641 6.847718 26 C 7.192536 7.748852 8.099853 8.398742 8.144045 27 C 8.398796 8.854464 9.072055 9.367139 9.201471 28 C 8.691156 9.058948 9.053576 9.246736 9.154677 29 C 7.844299 8.196967 8.049629 8.119195 8.028287 30 C 6.538620 6.990715 6.940341 6.985971 6.796464 31 C 10.052830 10.349838 10.260938 10.456586 10.431961 32 H 5.707295 6.396442 7.105503 6.703246 5.843659 33 H 5.499246 6.099101 5.993753 4.899126 3.900056 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376972 3.700228 2.720747 37 H 5.620606 6.437067 7.257036 7.639040 7.172958 38 H 7.232980 7.853196 8.386948 8.761676 8.454703 39 H 9.252363 9.702905 9.991427 10.350707 10.192303 40 H 8.343417 8.616029 8.291123 8.269858 8.245888 41 H 5.998881 6.436910 6.242927 6.143972 5.941647 42 H 4.295639 5.226572 5.241830 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796157 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346466 7.349428 9.047314 9.483746 10.918718 33 H 5.014461 6.460419 8.787084 8.611534 9.788020 34 H 2.965861 3.099623 4.347835 4.738505 6.080128 35 H 4.882072 5.318205 6.780136 6.366886 7.077235 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141513 5.894714 4.628747 3.402129 41 H 4.449035 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206920 7.346632 43 H 3.051539 4.062905 6.029329 6.066406 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654644 12.787390 11.411862 33 H 11.073932 12.193846 12.177023 11.026336 9.779113 34 H 6.997235 8.275408 8.737825 8.029933 6.705465 35 H 8.162102 9.020686 8.931282 7.955810 6.972191 36 H 6.257558 7.314513 7.289795 6.190090 4.902502 37 H 2.915355 4.251228 5.292356 5.314225 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624321 9.729927 9.737913 8.631976 7.368870 43 H 8.451768 9.652888 9.877447 8.943519 7.634830 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464034 4.163096 0.000000 34 H 10.130256 5.620926 6.059278 0.000000 35 H 10.053598 8.144775 6.989113 4.186854 0.000000 36 H 8.603519 6.919806 4.897448 3.974545 5.127156 37 H 6.632546 9.730291 9.760056 5.053163 7.592926 38 H 4.580538 11.775566 11.293631 6.878017 8.504215 39 H 2.671744 14.059967 13.175711 9.049511 9.917634 40 H 2.673083 13.269105 11.201510 8.647819 8.139755 41 H 4.596757 10.792083 8.889408 6.311561 6.322147 42 H 11.039104 5.196736 2.577365 4.781785 6.217929 43 H 11.230184 4.791360 3.556573 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621721 2.248049 0.000000 39 H 8.318565 4.700131 2.453234 0.000000 40 H 6.499432 6.335960 4.949131 4.294179 0.000000 41 H 4.083130 4.785244 4.287364 4.948671 2.478736 42 H 2.504246 7.485123 8.874401 10.706407 8.879189 43 H 3.185299 6.905717 8.515500 10.536027 9.359222 41 42 43 41 H 0.000000 42 H 6.531304 0.000000 43 H 6.982071 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185737 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571648254 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1742. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3260 1798. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1742. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2848 1711. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 3 cycles NFock= 3 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 -0.000000813 0.000000116 -0.000000253 2 9 0.000000333 0.000001410 -0.000000246 3 9 0.000000854 -0.000000289 0.000000376 4 8 -0.000000458 -0.000000134 -0.000000119 5 1 -0.000000496 -0.000000103 -0.000000080 6 7 0.000000410 -0.000000469 0.000000249 7 7 -0.000000186 -0.000000359 0.000000043 8 7 0.000000176 -0.000000565 0.000000167 9 7 -0.000000136 -0.000000087 0.000000058 10 7 -0.000000087 -0.000000003 -0.000000101 11 6 -0.000000019 -0.000000334 0.000000063 12 6 0.000000474 -0.000000665 0.000000320 13 6 0.000000089 -0.000000678 0.000000181 14 6 -0.000000061 -0.000000291 0.000000005 15 6 0.000000312 0.000000230 0.000000004 16 6 0.000000211 0.000000624 -0.000000072 17 6 0.000000488 0.000000864 -0.000000068 18 6 0.000000948 0.000000928 0.000000028 19 6 0.000001291 0.000000417 0.000000226 20 6 0.000000805 0.000000114 0.000000182 21 6 0.000000055 -0.000000189 0.000000051 22 6 -0.000000251 -0.000000123 -0.000000073 23 6 -0.000000851 0.000000220 -0.000000297 24 6 -0.000000504 0.000000020 -0.000000129 25 6 -0.000000400 0.000000042 -0.000000137 26 6 -0.000000686 0.000000181 -0.000000311 27 6 -0.000000663 0.000000039 -0.000000254 28 6 -0.000000234 -0.000000000 -0.000000136 29 6 0.000000125 -0.000000016 -0.000000059 30 6 -0.000000016 -0.000000145 -0.000000020 31 6 -0.000000237 0.000000138 0.000000195 32 1 -0.000000198 -0.000000156 -0.000000019 33 1 0.000000801 -0.000000829 0.000000428 34 1 -0.000000196 0.000000665 -0.000000221 35 1 0.000001086 0.000001183 0.000000074 36 1 0.000000308 -0.000000460 0.000000216 37 1 -0.000001161 0.000000320 -0.000000422 38 1 -0.000001036 0.000000275 -0.000000354 39 1 -0.000000910 0.000000258 -0.000000296 40 1 0.000000387 -0.000000166 0.000000179 41 1 0.000000243 -0.000000178 0.000000125 42 1 0.000000397 -0.000000838 0.000000318 43 1 -0.000000194 -0.000000967 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001410 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000048 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 24 101 DE= -2.82D-11 DEPred=-5.20D-12 R= 5.42D+00 Trust test= 5.42D+00 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 Eigenvalues --- 0.00095 0.00265 0.00309 0.00694 0.01110 Eigenvalues --- 0.01336 0.01557 0.01594 0.01675 0.01833 Eigenvalues --- 0.01911 0.01991 0.01993 0.02108 0.02114 Eigenvalues --- 0.02143 0.02172 0.02202 0.02221 0.02233 Eigenvalues --- 0.02238 0.02246 0.02344 0.02410 0.02480 Eigenvalues --- 0.02509 0.02544 0.02586 0.02619 0.02831 Eigenvalues --- 0.03146 0.03832 0.04231 0.05156 0.05711 Eigenvalues --- 0.05871 0.05896 0.06594 0.06657 0.07471 Eigenvalues --- 0.08293 0.08539 0.09295 0.10620 0.12409 Eigenvalues --- 0.13067 0.14138 0.15777 0.15884 0.15994 Eigenvalues --- 0.16001 0.16002 0.16012 0.16032 0.16104 Eigenvalues --- 0.16763 0.17886 0.18989 0.19770 0.21037 Eigenvalues --- 0.21990 0.22443 0.22822 0.22938 0.23857 Eigenvalues --- 0.23956 0.24308 0.24361 0.24605 0.25004 Eigenvalues --- 0.25238 0.25857 0.26080 0.26853 0.28324 Eigenvalues --- 0.29086 0.29654 0.30777 0.31811 0.32736 Eigenvalues --- 0.33206 0.34160 0.34379 0.35010 0.35126 Eigenvalues --- 0.35246 0.35349 0.35383 0.35445 0.35471 Eigenvalues --- 0.35509 0.35625 0.35656 0.35779 0.35893 Eigenvalues --- 0.36133 0.36292 0.36715 0.41718 0.42507 Eigenvalues --- 0.42778 0.43475 0.44661 0.46138 0.46792 Eigenvalues --- 0.46958 0.48433 0.48835 0.49251 0.49727 Eigenvalues --- 0.50708 0.51475 0.51744 0.53496 0.54138 Eigenvalues --- 0.54709 0.56347 0.57409 0.59179 0.60793 Eigenvalues --- 0.64919 0.68202 1.31960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-5.49600861D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25203 0.74797 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 -0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 0.00000 -0.00000 2.74604 R13 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0.00000 -0.00000 0.00000 -0.00000 D110 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.241821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681373 5.296132 7.291141 2 9 0 -1.137528 7.905038 3.756143 3 9 0 3.818375 9.714336 3.895165 4 8 0 3.133389 5.687219 4.876691 5 1 0 3.391139 5.429055 3.965711 6 7 0 5.358893 7.366256 0.981250 7 7 0 4.540796 5.973085 2.545039 8 7 0 5.011679 7.104853 3.122679 9 7 0 2.004547 7.550152 8.468184 10 7 0 -0.402251 9.353916 15.460031 11 6 0 4.769136 6.181536 1.262310 12 6 0 5.489060 7.920787 2.171435 13 6 0 4.924411 7.275525 4.563120 14 6 0 3.515675 7.001722 5.052188 15 6 0 2.372617 8.051835 4.905978 16 6 0 1.032755 7.532448 4.538641 17 6 0 0.076649 8.366372 4.096380 18 6 0 0.271846 9.799009 4.214820 19 6 0 1.548664 10.216418 4.189297 20 6 0 2.585996 9.405633 4.365755 21 6 0 3.013397 7.630607 6.283467 22 6 0 2.262694 6.939589 7.351494 23 6 0 1.047643 5.495999 8.873045 24 6 0 1.313247 6.747716 9.348476 25 6 0 0.937735 7.291092 10.666802 26 6 0 0.270496 6.511184 11.617386 27 6 0 -0.076367 7.036761 12.849115 28 6 0 0.242480 8.363437 13.153808 29 6 0 0.909713 9.151789 12.212982 30 6 0 1.251804 8.616345 10.983067 31 6 0 -0.114395 8.912074 14.430053 32 1 0 4.500566 5.453286 0.510666 33 1 0 5.907936 8.892233 2.387986 34 1 0 0.829458 6.475489 4.642600 35 1 0 -0.577640 10.416251 4.500419 36 1 0 3.614116 8.436796 6.691005 37 1 0 0.524776 4.685887 9.358420 38 1 0 0.017951 5.479828 11.399624 39 1 0 -0.593028 6.424978 13.579476 40 1 0 1.156579 10.180321 12.449763 41 1 0 1.768521 9.220240 10.247968 42 1 0 5.254257 8.281106 4.805017 43 1 0 5.585835 6.551660 5.046402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220039 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844445 4.941162 4.201223 0.000000 5 H 3.741585 5.165582 4.307103 0.981309 0.000000 6 N 7.591067 7.084758 4.046923 4.790250 4.065933 7 N 5.582119 6.119034 4.042486 2.738451 1.906827 8 N 5.633693 6.233324 2.971551 2.934999 2.478941 9 N 2.563294 5.674673 5.374585 4.200431 5.166619 10 N 9.356166 11.816128 12.316237 11.745318 12.724532 11 C 6.831180 6.639152 4.507388 3.997970 3.126256 12 C 6.899180 6.813458 2.996540 4.225686 3.718794 13 C 4.677327 6.147731 2.759942 2.414291 2.473311 14 C 3.359555 4.914062 2.964558 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484158 2.966557 16 C 3.605284 2.336933 3.596439 2.816347 3.211617 17 C 4.712538 1.342690 3.982211 4.138890 4.430660 18 C 5.632621 2.404963 3.561912 5.053051 5.374806 19 C 5.817926 3.570116 2.343115 4.847423 5.134544 20 C 5.124863 4.060547 1.354810 3.793060 4.076943 21 C 2.870447 4.867531 3.270153 2.402118 3.218930 22 C 1.744284 5.041840 4.697401 2.907093 3.875387 23 C 1.715803 6.063096 7.088767 4.511956 5.438601 24 C 2.544649 6.214490 6.694408 4.943119 5.918670 25 C 3.990984 7.241606 7.747597 6.396772 7.375025 26 C 4.709917 8.107065 9.081868 7.369671 8.334119 27 C 6.083626 9.195766 10.124803 8.699617 9.670738 28 C 6.771235 9.509503 10.016706 9.166796 10.146219 29 C 6.299688 8.789978 8.829657 8.412440 9.382627 30 C 4.983840 7.644822 7.617823 7.029080 7.998678 31 C 8.201456 10.770018 11.273605 10.593135 11.572495 32 H 7.344889 6.952145 5.484229 4.581056 3.628877 33 H 7.405181 7.244651 2.704387 4.915676 4.562574 34 H 3.021823 2.588137 4.470169 2.446276 2.848756 35 H 6.253550 2.678360 4.492657 6.023045 6.396034 36 H 3.736232 5.610196 3.080674 3.329115 4.064904 37 H 2.446172 6.671709 8.122822 5.281422 6.152206 38 H 4.436253 8.101825 9.417600 7.231709 8.163580 39 H 6.781618 9.949117 11.138502 9.495732 10.454182 40 H 7.123348 9.274636 8.971256 9.024808 9.977320 41 H 4.914167 7.233165 6.693589 6.572345 7.514833 42 H 5.277914 6.488179 2.223451 3.351337 3.508537 43 H 4.675470 6.978539 3.801550 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633501 6.149436 0.000000 10 N 15.709127 14.235896 13.659399 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206126 14.606443 13 C 3.609266 2.432315 1.453140 4.883702 12.305921 14 C 4.483623 2.897372 2.443701 3.775356 11.366888 15 C 4.979092 3.820501 3.322888 3.616141 10.990147 16 C 5.603403 4.325784 4.244953 4.047962 11.164844 17 C 6.213402 5.297460 5.185947 4.847234 11.416530 18 C 6.500178 5.970745 5.560331 5.113777 11.274186 19 C 5.738714 5.446311 4.776190 5.062182 11.470807 20 C 4.827307 4.349556 3.566899 4.539914 11.489788 21 C 5.803856 4.365337 3.776259 2.407746 9.942121 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185052 7.243852 7.167197 2.301982 7.770077 24 C 9.314522 7.569932 7.250276 1.377212 6.861947 25 C 10.647169 8.982328 8.575868 2.457462 5.387564 26 C 11.821605 10.041538 9.746349 3.742173 4.826969 27 C 13.057444 11.341233 10.977086 4.877123 3.506036 28 C 13.241722 11.693385 11.178231 5.071625 2.591407 29 C 12.212090 10.805463 10.180849 4.217513 3.507909 30 C 10.884266 9.434225 8.843471 2.833377 4.829400 31 C 14.601943 13.098168 12.545892 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348907 14.522739 34 H 5.891921 4.292575 4.494133 4.143769 11.261405 35 H 7.545161 7.054334 6.641086 5.534020 11.012375 36 H 6.065609 4.910971 4.057118 2.556407 9.688556 37 H 10.036436 8.012955 8.054078 3.344586 7.738187 38 H 11.858617 9.955054 9.802339 4.101968 5.627791 39 H 13.965195 12.178634 11.883584 5.842834 3.485909 40 H 12.534161 11.280838 10.550583 4.846629 3.489213 41 H 10.109406 8.807078 8.109419 2.452047 5.647629 42 H 3.933077 3.308094 2.067046 4.951131 12.110999 43 H 4.152172 2.771943 2.082400 5.052841 12.335050 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745275 4.148146 2.689212 1.559069 0.000000 16 C 5.149742 5.060941 3.900204 2.590422 1.483215 17 C 5.901262 5.761783 4.990850 3.821352 2.454761 18 C 6.482981 5.909523 5.304304 4.364450 2.818431 19 C 5.934556 4.986823 4.492690 3.866262 2.424448 20 C 4.979184 3.930343 3.169306 2.667261 1.473139 21 C 5.513115 4.808526 2.595698 1.470995 1.576550 22 C 6.628352 6.181036 3.869447 2.619280 2.688815 23 C 8.499574 8.397462 6.063950 4.791381 4.901579 24 C 8.811912 8.385906 6.018198 4.834593 4.749608 25 C 10.215440 9.658279 7.290320 6.184933 5.985375 26 C 11.294867 10.883308 8.485624 7.339867 7.199689 27 C 12.588262 12.073456 9.681038 8.584641 8.373848 28 C 12.909648 12.179288 9.843980 8.843320 8.524158 29 C 11.984772 11.104884 8.840732 7.917752 7.532748 30 C 10.620406 9.802194 7.516752 6.550377 6.205313 31 C 14.307137 13.514995 11.199295 10.235780 9.880954 32 H 1.080485 3.134299 4.463472 4.898274 5.531671 33 H 3.148315 1.079842 2.883101 4.049063 4.420976 34 H 5.199407 5.468769 4.173129 2.767750 2.221615 35 H 7.550243 6.961060 6.335666 5.358981 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314583 7.004135 5.731684 5.879487 38 H 11.217454 11.002308 8.604398 7.405415 7.370693 39 H 13.435945 13.014324 10.604726 9.483075 9.309741 40 H 12.417727 11.380682 9.210512 8.390050 7.932080 41 H 9.948842 8.986733 6.786682 5.913585 5.501542 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888874 3.185799 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061696 3.635576 2.647831 22 C 3.126719 4.172562 4.688122 4.609441 3.885941 23 C 4.788988 5.656713 6.388804 6.668649 6.161772 24 C 4.881494 5.633270 6.062122 6.221290 5.788948 25 C 6.133648 6.713281 6.954217 7.133642 6.847718 26 C 7.192541 7.748860 8.099863 8.398749 8.144049 27 C 8.398800 8.854471 9.072062 9.367145 9.201474 28 C 8.691155 9.058946 9.053575 9.246735 9.154677 29 C 7.844292 8.196957 8.049619 8.119188 8.028283 30 C 6.538612 6.990704 6.940330 6.985963 6.796460 31 C 10.052828 10.349835 10.260937 10.456585 10.431961 32 H 5.707294 6.396441 7.105501 6.703244 5.843658 33 H 5.499247 6.099102 5.993753 4.899126 3.900056 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376973 3.700229 2.720747 37 H 5.620606 6.437069 7.257039 7.639041 7.172958 38 H 7.232991 7.853213 8.386966 8.761689 8.454709 39 H 9.252370 9.702916 9.991440 10.350716 10.192308 40 H 8.343405 8.616013 8.291106 8.269845 8.245881 41 H 5.998867 6.436890 6.242906 6.143957 5.941638 42 H 4.295639 5.226572 5.241830 4.225631 2.928674 43 H 4.685114 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509851 4.953686 3.761356 2.419432 30 C 5.114796 4.125740 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704826 4.230439 32 H 6.346465 7.349428 9.047314 9.483746 10.918718 33 H 5.014462 6.460419 8.787084 8.611535 9.788020 34 H 2.965860 3.099622 4.347835 4.738504 6.080127 35 H 4.882072 5.318206 6.780139 6.366888 7.077236 36 H 1.084846 2.122314 4.471730 3.899890 4.927739 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853569 2.728393 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480838 6.206920 7.346632 43 H 3.051539 4.062905 6.029328 6.066406 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254925 13.654644 12.787390 11.411861 33 H 11.073931 12.193846 12.177024 11.026339 9.779115 34 H 6.997239 8.275411 8.737822 8.029925 6.705458 35 H 8.162114 9.020696 8.931281 7.955798 6.972178 36 H 6.257556 7.314512 7.289796 6.190092 4.902505 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624318 9.729926 9.737915 8.631981 7.368875 43 H 8.451763 9.652884 9.877449 8.943526 7.634837 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464035 4.163096 0.000000 34 H 10.130254 5.620926 6.059280 0.000000 35 H 10.053596 8.144773 6.989113 4.186854 0.000000 36 H 8.603520 6.919806 4.897449 3.974545 5.127157 37 H 6.632546 9.730290 9.760056 5.053163 7.592929 38 H 4.580538 11.775565 11.293628 6.878027 8.504236 39 H 2.671745 14.059967 13.175709 9.049517 9.917650 40 H 2.673083 13.269105 11.201514 8.647808 8.139733 41 H 4.596757 10.792083 8.889412 6.311548 6.322123 42 H 11.039106 5.196736 2.577365 4.781785 6.217930 43 H 11.230186 4.791360 3.556572 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621719 2.248050 0.000000 39 H 8.318564 4.700132 2.453234 0.000000 40 H 6.499436 6.335960 4.949131 4.294179 0.000000 41 H 4.083135 4.785244 4.287364 4.948672 2.478736 42 H 2.504246 7.485122 8.874395 10.706403 8.879196 43 H 3.185299 6.905716 8.515490 10.536021 9.359233 41 42 43 41 H 0.000000 42 H 6.531312 0.000000 43 H 6.982083 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571831279 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000010 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1929 37. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2031 752. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000798 0.000000120 -0.000000256 2 9 0.000000380 0.000001417 -0.000000231 3 9 0.000000936 -0.000000266 0.000000346 4 8 -0.000000468 -0.000000130 -0.000000107 5 1 -0.000000484 -0.000000106 -0.000000095 6 7 0.000000404 -0.000000469 0.000000261 7 7 -0.000000174 -0.000000390 0.000000027 8 7 0.000000163 -0.000000574 0.000000164 9 7 -0.000000142 -0.000000091 -0.000000015 10 7 -0.000000103 0.000000029 -0.000000018 11 6 -0.000000015 -0.000000336 0.000000088 12 6 0.000000477 -0.000000636 0.000000287 13 6 0.000000082 -0.000000700 0.000000177 14 6 -0.000000057 -0.000000277 0.000000029 15 6 0.000000332 0.000000143 0.000000031 16 6 0.000000153 0.000000631 -0.000000104 17 6 0.000000472 0.000000926 -0.000000087 18 6 0.000000952 0.000000886 0.000000060 19 6 0.000001170 0.000000458 0.000000209 20 6 0.000000792 0.000000120 0.000000212 21 6 0.000000049 -0.000000222 0.000000083 22 6 -0.000000251 -0.000000087 -0.000000052 23 6 -0.000000857 0.000000183 -0.000000311 24 6 -0.000000484 0.000000041 -0.000000142 25 6 -0.000000400 0.000000050 -0.000000132 26 6 -0.000000786 0.000000194 -0.000000263 27 6 -0.000000695 0.000000238 -0.000000229 28 6 -0.000000249 0.000000035 -0.000000054 29 6 0.000000110 -0.000000138 0.000000105 30 6 0.000000044 -0.000000101 0.000000056 31 6 -0.000000143 -0.000000009 -0.000000153 32 1 -0.000000191 -0.000000159 -0.000000017 33 1 0.000000797 -0.000000817 0.000000430 34 1 -0.000000188 0.000000658 -0.000000218 35 1 0.000001121 0.000001160 0.000000060 36 1 0.000000308 -0.000000453 0.000000209 37 1 -0.000001166 0.000000309 -0.000000412 38 1 -0.000001105 0.000000285 -0.000000395 39 1 -0.000000957 0.000000286 -0.000000363 40 1 0.000000454 -0.000000224 0.000000181 41 1 0.000000310 -0.000000203 0.000000138 42 1 0.000000404 -0.000000816 0.000000321 43 1 -0.000000196 -0.000000964 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001417 RMS 0.000000459 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 0.000000050 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 24 102 DE= 5.96D-11 DEPred=-1.24D-11 R=-4.80D+00 Trust test=-4.80D+00 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 Eigenvalues --- 0.00049 0.00251 0.00379 0.00765 0.01071 Eigenvalues --- 0.01314 0.01574 0.01624 0.01679 0.01835 Eigenvalues --- 0.01915 0.01979 0.01995 0.02105 0.02113 Eigenvalues --- 0.02144 0.02172 0.02203 0.02216 0.02233 Eigenvalues --- 0.02235 0.02247 0.02300 0.02411 0.02505 Eigenvalues --- 0.02516 0.02546 0.02593 0.02625 0.02851 Eigenvalues --- 0.03192 0.03899 0.04375 0.05307 0.05709 Eigenvalues --- 0.05882 0.05899 0.06593 0.06660 0.07486 Eigenvalues --- 0.08221 0.08628 0.09298 0.10504 0.12335 Eigenvalues --- 0.13114 0.14404 0.15756 0.15899 0.15994 Eigenvalues --- 0.16000 0.16002 0.16011 0.16037 0.16102 Eigenvalues --- 0.16702 0.17905 0.19053 0.19844 0.21039 Eigenvalues --- 0.21995 0.22571 0.22822 0.22945 0.23876 Eigenvalues --- 0.24022 0.24282 0.24378 0.24594 0.25004 Eigenvalues --- 0.25215 0.25858 0.26125 0.27113 0.28336 Eigenvalues --- 0.29263 0.29666 0.30799 0.31800 0.32760 Eigenvalues --- 0.33192 0.34119 0.34381 0.35009 0.35129 Eigenvalues --- 0.35286 0.35351 0.35383 0.35446 0.35470 Eigenvalues --- 0.35513 0.35620 0.35660 0.35784 0.35896 Eigenvalues --- 0.36137 0.36296 0.36673 0.41744 0.42744 Eigenvalues --- 0.43295 0.43584 0.45120 0.46145 0.46871 Eigenvalues --- 0.47020 0.48449 0.49023 0.49250 0.49795 Eigenvalues --- 0.50693 0.51517 0.51737 0.53465 0.54354 Eigenvalues --- 0.54728 0.56379 0.57352 0.59176 0.60651 Eigenvalues --- 0.64909 0.68182 1.32197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-7.84878240D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45670 0.54330 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 0.00000 2.53428 R12 2.74604 0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 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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=-9.568271D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681372 5.296133 7.291141 2 9 0 -1.137529 7.905033 3.756142 3 9 0 3.818371 9.714337 3.895163 4 8 0 3.133391 5.687220 4.876692 5 1 0 3.391143 5.429055 3.965713 6 7 0 5.358893 7.366256 0.981250 7 7 0 4.540801 5.973085 2.545041 8 7 0 5.011681 7.104854 3.122679 9 7 0 2.004547 7.550153 8.468184 10 7 0 -0.402246 9.353915 15.460033 11 6 0 4.769140 6.181535 1.262312 12 6 0 5.489058 7.920789 2.171434 13 6 0 4.924410 7.275528 4.563121 14 6 0 3.515675 7.001724 5.052188 15 6 0 2.372616 8.051835 4.905977 16 6 0 1.032755 7.532446 4.538640 17 6 0 0.076648 8.366368 4.096379 18 6 0 0.271842 9.799006 4.214818 19 6 0 1.548660 10.216416 4.189295 20 6 0 2.585993 9.405633 4.365753 21 6 0 3.013396 7.630608 6.283466 22 6 0 2.262694 6.939590 7.351494 23 6 0 1.047642 5.496000 8.873045 24 6 0 1.313247 6.747717 9.348476 25 6 0 0.937735 7.291093 10.666802 26 6 0 0.270487 6.511188 11.617382 27 6 0 -0.076375 7.036764 12.849112 28 6 0 0.242483 8.363436 13.153809 29 6 0 0.909724 9.151786 12.212987 30 6 0 1.251814 8.616342 10.983072 31 6 0 -0.114391 8.912073 14.430055 32 1 0 4.500573 5.453283 0.510669 33 1 0 5.907931 8.892236 2.387985 34 1 0 0.829459 6.475487 4.642600 35 1 0 -0.577645 10.416247 4.500417 36 1 0 3.614114 8.436798 6.691004 37 1 0 0.524776 4.685888 9.358419 38 1 0 0.017933 5.479834 11.399616 39 1 0 -0.593043 6.424983 13.579469 40 1 0 1.156598 10.180315 12.449771 41 1 0 1.768538 9.220235 10.247975 42 1 0 5.254255 8.281109 4.805017 43 1 0 5.585835 6.551664 5.046404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220036 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844446 4.941163 4.201223 0.000000 5 H 3.741585 5.165584 4.307103 0.981309 0.000000 6 N 7.591066 7.084758 4.046922 4.790249 4.065932 7 N 5.582119 6.119037 4.042487 2.738451 1.906827 8 N 5.633693 6.233325 2.971551 2.934999 2.478941 9 N 2.563294 5.674673 5.374586 4.200431 5.166619 10 N 9.356166 11.816131 12.316238 11.745318 12.724532 11 C 6.831180 6.639155 4.507389 3.997970 3.126256 12 C 6.899180 6.813457 2.996539 4.225686 3.718793 13 C 4.677328 6.147731 2.759942 2.414291 2.473311 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709544 3.696591 2.424019 2.484158 2.966558 16 C 3.605282 2.336933 3.596439 2.816347 3.211618 17 C 4.712535 1.342690 3.982211 4.138890 4.430661 18 C 5.632619 2.404963 3.561912 5.053051 5.374808 19 C 5.817925 3.570116 2.343115 4.847423 5.134545 20 C 5.124862 4.060547 1.354810 3.793059 4.076943 21 C 2.870447 4.867531 3.270154 2.402118 3.218930 22 C 1.744284 5.041840 4.697401 2.907093 3.875387 23 C 1.715803 6.063094 7.088767 4.511956 5.438601 24 C 2.544649 6.214489 6.694408 4.943119 5.918670 25 C 3.990984 7.241607 7.747598 6.396772 7.375025 26 C 4.709917 8.107059 9.081868 7.369671 8.334120 27 C 6.083626 9.195762 10.124803 8.699617 9.670739 28 C 6.771235 9.509506 10.016708 9.166796 10.146219 29 C 6.299688 8.789987 8.829659 8.412439 9.382627 30 C 4.983840 7.644831 7.617825 7.029080 7.998678 31 C 8.201456 10.770021 11.273606 10.593135 11.572495 32 H 7.344889 6.952148 5.484230 4.581056 3.628877 33 H 7.405180 7.244648 2.704384 4.915676 4.562573 34 H 3.021821 2.588137 4.470169 2.446276 2.848757 35 H 6.253548 2.678360 4.492657 6.023045 6.396035 36 H 3.736232 5.610196 3.080674 3.329115 4.064904 37 H 2.446172 6.671706 8.122822 5.281422 6.152206 38 H 4.436253 8.101813 9.417599 7.231710 8.163580 39 H 6.781618 9.949109 11.138501 9.495733 10.454182 40 H 7.123348 9.274649 8.971260 9.024807 9.977320 41 H 4.914167 7.233179 6.693592 6.572344 7.514833 42 H 5.277915 6.488179 2.223452 3.351338 3.508537 43 H 4.675472 6.978539 3.801550 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633502 6.149436 0.000000 10 N 15.709127 14.235896 13.659398 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439641 12 C 1.319465 2.198255 1.341084 7.206126 14.606442 13 C 3.609266 2.432315 1.453140 4.883702 12.305920 14 C 4.483623 2.897372 2.443701 3.775356 11.366888 15 C 4.979091 3.820503 3.322888 3.616142 10.990149 16 C 5.603402 4.325787 4.244953 4.047963 11.164846 17 C 6.213402 5.297464 5.185948 4.847235 11.416533 18 C 6.500178 5.970748 5.560332 5.113778 11.274189 19 C 5.738714 5.446314 4.776191 5.062182 11.470810 20 C 4.827307 4.349558 3.566900 4.539914 11.489790 21 C 5.803855 4.365337 3.776259 2.407746 9.942121 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185051 7.243852 7.167197 2.301982 7.770077 24 C 9.314521 7.569932 7.250276 1.377212 6.861947 25 C 10.647169 8.982329 8.575868 2.457462 5.387564 26 C 11.821604 10.041539 9.746350 3.742173 4.826969 27 C 13.057444 11.341234 10.977087 4.877123 3.506036 28 C 13.241722 11.693385 11.178230 5.071625 2.591407 29 C 12.212089 10.805463 10.180848 4.217513 3.507910 30 C 10.884266 9.434225 8.843470 2.833377 4.829401 31 C 14.601943 13.098168 12.545891 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130205 7.348906 14.522738 34 H 5.891920 4.292577 4.494134 4.143770 11.261408 35 H 7.545161 7.054337 6.641087 5.534021 11.012379 36 H 6.065608 4.910971 4.057118 2.556407 9.688556 37 H 10.036435 8.012955 8.054078 3.344586 7.738187 38 H 11.858617 9.955055 9.802341 4.101969 5.627791 39 H 13.965195 12.178635 11.883585 5.842834 3.485909 40 H 12.534161 11.280837 10.550581 4.846628 3.489213 41 H 10.109405 8.807077 8.109417 2.452046 5.647630 42 H 3.933077 3.308094 2.067046 4.951131 12.110998 43 H 4.152173 2.771942 2.082400 5.052840 12.335048 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745276 4.148145 2.689212 1.559069 0.000000 16 C 5.149744 5.060940 3.900204 2.590422 1.483215 17 C 5.901264 5.761783 4.990850 3.821352 2.454761 18 C 6.482984 5.909522 5.304305 4.364450 2.818431 19 C 5.934559 4.986822 4.492690 3.866261 2.424448 20 C 4.979185 3.930341 3.169306 2.667261 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576550 22 C 6.628352 6.181035 3.869447 2.619280 2.688815 23 C 8.499574 8.397461 6.063951 4.791381 4.901579 24 C 8.811912 8.385906 6.018198 4.834594 4.749609 25 C 10.215440 9.658278 7.290319 6.184933 5.985376 26 C 11.294868 10.883308 8.485625 7.339867 7.199688 27 C 12.588263 12.073456 9.681039 8.584641 8.373847 28 C 12.909648 12.179287 9.843979 8.843320 8.524159 29 C 11.984772 11.104883 8.840730 7.917751 7.532751 30 C 10.620406 9.802193 7.516749 6.550377 6.205316 31 C 14.307137 13.514994 11.199294 10.235780 9.880955 32 H 1.080485 3.134299 4.463472 4.898274 5.531673 33 H 3.148315 1.079842 2.883101 4.049062 4.420974 34 H 5.199408 5.468768 4.173129 2.767750 2.221615 35 H 7.550246 6.961060 6.335666 5.358981 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004135 5.731684 5.879486 38 H 11.217454 11.002309 8.604401 7.405416 7.370690 39 H 13.435946 13.014325 10.604728 9.483075 9.309740 40 H 12.417727 11.380680 9.210508 8.390049 7.932085 41 H 9.948842 8.986731 6.786677 5.913585 5.501547 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185800 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061696 3.635576 2.647831 22 C 3.126719 4.172561 4.688121 4.609440 3.885941 23 C 4.788987 5.656711 6.388802 6.668648 6.161771 24 C 4.881495 5.633270 6.062122 6.221289 5.788948 25 C 6.133649 6.713282 6.954217 7.133642 6.847719 26 C 7.192538 7.748856 8.099858 8.398746 8.144047 27 C 8.398798 8.854468 9.072059 9.367142 9.201473 28 C 8.691156 9.058948 9.053578 9.246737 9.154678 29 C 7.844297 8.196964 8.049626 8.119194 8.028287 30 C 6.538617 6.990711 6.940338 6.985969 6.796463 31 C 10.052830 10.349838 10.260939 10.456587 10.431962 32 H 5.707297 6.396444 7.105505 6.703247 5.843660 33 H 5.499245 6.099099 5.993750 4.899123 3.900053 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376972 3.700228 2.720747 37 H 5.620605 6.437067 7.257037 7.639040 7.172958 38 H 7.232984 7.853203 8.386956 8.761682 8.454706 39 H 9.252366 9.702910 9.991433 10.350712 10.192306 40 H 8.343413 8.616024 8.291118 8.269854 8.245887 41 H 5.998876 6.436903 6.242920 6.143967 5.941644 42 H 4.295639 5.226572 5.241830 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704826 4.230439 32 H 6.346466 7.349428 9.047314 9.483746 10.918718 33 H 5.014460 6.460418 8.787083 8.611534 9.788019 34 H 2.965861 3.099623 4.347834 4.738505 6.080128 35 H 4.882072 5.318205 6.780137 6.366887 7.077236 36 H 1.084846 2.122314 4.471730 3.899890 4.927739 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449035 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206920 7.346632 43 H 3.051539 4.062905 6.029329 6.066405 7.330789 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254925 13.654644 12.787391 11.411862 33 H 11.073931 12.193845 12.177023 11.026337 9.779113 34 H 6.997236 8.275410 8.737824 8.029930 6.705463 35 H 8.162108 9.020692 8.931284 7.955807 6.972187 36 H 6.257557 7.314512 7.289796 6.190091 4.902503 37 H 2.915355 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624320 9.729927 9.737914 8.631978 7.368872 43 H 8.451765 9.652886 9.877447 8.943521 7.634832 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464034 4.163096 0.000000 34 H 10.130256 5.620928 6.059277 0.000000 35 H 10.053599 8.144777 6.989111 4.186854 0.000000 36 H 8.603519 6.919806 4.897448 3.974545 5.127156 37 H 6.632546 9.730290 9.760055 5.053162 7.592927 38 H 4.580538 11.775565 11.293629 6.878021 8.504224 39 H 2.671745 14.059967 13.175709 9.049514 9.917642 40 H 2.673083 13.269106 11.201511 8.647815 8.139748 41 H 4.596757 10.792084 8.889409 6.311556 6.322139 42 H 11.039105 5.196736 2.577365 4.781785 6.217929 43 H 11.230184 4.791360 3.556574 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621720 2.248049 0.000000 39 H 8.318565 4.700131 2.453234 0.000000 40 H 6.499433 6.335960 4.949131 4.294179 0.000000 41 H 4.083132 4.785244 4.287364 4.948672 2.478736 42 H 2.504246 7.485123 8.874398 10.706405 8.879192 43 H 3.185298 6.905717 8.515496 10.536023 9.359225 41 42 43 41 H 0.000000 42 H 6.531307 0.000000 43 H 6.982075 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185737 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571553425 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000005 -0.000004 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2233 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2796 118. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 2 cycles NFock= 2 Conv=0.90D-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 -0.000000794 0.000000129 -0.000000251 2 9 0.000000364 0.000001415 -0.000000233 3 9 0.000000951 -0.000000266 0.000000344 4 8 -0.000000462 -0.000000143 -0.000000122 5 1 -0.000000494 -0.000000112 -0.000000096 6 7 0.000000420 -0.000000504 0.000000228 7 7 -0.000000235 -0.000000351 0.000000023 8 7 0.000000158 -0.000000594 0.000000193 9 7 -0.000000142 -0.000000076 -0.000000041 10 7 -0.000000140 0.000000070 0.000000060 11 6 -0.000000033 -0.000000311 0.000000070 12 6 0.000000521 -0.000000661 0.000000309 13 6 0.000000086 -0.000000691 0.000000197 14 6 -0.000000046 -0.000000259 0.000000049 15 6 0.000000314 0.000000112 0.000000048 16 6 0.000000168 0.000000607 -0.000000094 17 6 0.000000496 0.000000982 -0.000000104 18 6 0.000000959 0.000000881 0.000000081 19 6 0.000001056 0.000000498 0.000000197 20 6 0.000000842 0.000000100 0.000000216 21 6 0.000000067 -0.000000224 0.000000092 22 6 -0.000000250 -0.000000086 -0.000000066 23 6 -0.000000856 0.000000162 -0.000000312 24 6 -0.000000466 0.000000032 -0.000000152 25 6 -0.000000398 0.000000053 -0.000000127 26 6 -0.000000728 0.000000150 -0.000000173 27 6 -0.000000591 0.000000363 -0.000000154 28 6 -0.000000283 0.000000080 0.000000028 29 6 -0.000000050 -0.000000187 0.000000190 30 6 -0.000000029 -0.000000026 0.000000060 31 6 -0.000000043 -0.000000150 -0.000000470 32 1 -0.000000205 -0.000000150 -0.000000019 33 1 0.000000816 -0.000000812 0.000000433 34 1 -0.000000189 0.000000672 -0.000000218 35 1 0.000001150 0.000001145 0.000000047 36 1 0.000000301 -0.000000464 0.000000202 37 1 -0.000001172 0.000000303 -0.000000410 38 1 -0.000001032 0.000000256 -0.000000376 39 1 -0.000000878 0.000000266 -0.000000369 40 1 0.000000385 -0.000000233 0.000000125 41 1 0.000000254 -0.000000185 0.000000101 42 1 0.000000403 -0.000000828 0.000000318 43 1 -0.000000197 -0.000000965 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001415 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000059 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 24 103 DE= -1.77D-11 DEPred=-9.57D-12 R= 1.85D+00 Trust test= 1.85D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00093 0.00213 0.00327 0.00713 0.01111 Eigenvalues --- 0.01344 0.01553 0.01574 0.01675 0.01833 Eigenvalues --- 0.01910 0.01988 0.01991 0.02107 0.02115 Eigenvalues --- 0.02143 0.02172 0.02202 0.02221 0.02233 Eigenvalues --- 0.02240 0.02247 0.02369 0.02409 0.02482 Eigenvalues --- 0.02510 0.02544 0.02592 0.02616 0.02819 Eigenvalues --- 0.03155 0.03860 0.04122 0.05057 0.05704 Eigenvalues --- 0.05872 0.05890 0.06590 0.06678 0.07468 Eigenvalues --- 0.08249 0.08516 0.09286 0.10628 0.12234 Eigenvalues --- 0.12993 0.13821 0.15792 0.15882 0.15994 Eigenvalues --- 0.16001 0.16003 0.16011 0.16033 0.16101 Eigenvalues --- 0.16802 0.17864 0.18966 0.19711 0.21030 Eigenvalues --- 0.21990 0.22286 0.22810 0.22934 0.23808 Eigenvalues --- 0.23910 0.24310 0.24368 0.24597 0.25004 Eigenvalues --- 0.25214 0.25849 0.25990 0.26655 0.28316 Eigenvalues --- 0.28842 0.29657 0.30815 0.31792 0.32727 Eigenvalues --- 0.33187 0.33805 0.34377 0.34997 0.35114 Eigenvalues --- 0.35181 0.35347 0.35383 0.35448 0.35471 Eigenvalues --- 0.35516 0.35626 0.35653 0.35774 0.35888 Eigenvalues --- 0.36138 0.36288 0.36615 0.41710 0.41908 Eigenvalues --- 0.42757 0.43308 0.44968 0.46146 0.46839 Eigenvalues --- 0.47012 0.48432 0.48730 0.49445 0.49699 Eigenvalues --- 0.50693 0.51470 0.51747 0.53473 0.54218 Eigenvalues --- 0.54689 0.56314 0.57179 0.59172 0.60703 Eigenvalues --- 0.64906 0.68212 1.31341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-8.69994310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50105 0.49895 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 0.00000 1.85441 R6 2.60814 0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 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3.14110 -0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.890765D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681379 5.296130 7.291144 2 9 0 -1.137528 7.905035 3.756147 3 9 0 3.818374 9.714336 3.895165 4 8 0 3.133391 5.687218 4.876692 5 1 0 3.391139 5.429056 3.965711 6 7 0 5.358892 7.366258 0.981248 7 7 0 4.540792 5.973089 2.545037 8 7 0 5.011679 7.104854 3.122677 9 7 0 2.004548 7.550152 8.468184 10 7 0 -0.402255 9.353919 15.460028 11 6 0 4.769133 6.181540 1.262308 12 6 0 5.489061 7.920788 2.171434 13 6 0 4.924411 7.275525 4.563119 14 6 0 3.515676 7.001722 5.052188 15 6 0 2.372617 8.051834 4.905979 16 6 0 1.032756 7.532446 4.538644 17 6 0 0.076649 8.366370 4.096383 18 6 0 0.271845 9.799007 4.214822 19 6 0 1.548663 10.216416 4.189297 20 6 0 2.585995 9.405632 4.365756 21 6 0 3.013399 7.630606 6.283467 22 6 0 2.262697 6.939588 7.351495 23 6 0 1.047648 5.495998 8.873047 24 6 0 1.313250 6.747716 9.348477 25 6 0 0.937736 7.291092 10.666802 26 6 0 0.270490 6.511187 11.617384 27 6 0 -0.076374 7.036764 12.849112 28 6 0 0.242478 8.363438 13.153806 29 6 0 0.909718 9.151788 12.212983 30 6 0 1.251810 8.616343 10.983069 31 6 0 -0.114398 8.912076 14.430051 32 1 0 4.500561 5.453291 0.510663 33 1 0 5.907940 8.892232 2.387986 34 1 0 0.829459 6.475487 4.642604 35 1 0 -0.577642 10.416248 4.500421 36 1 0 3.614118 8.436795 6.691005 37 1 0 0.524783 4.685884 9.358422 38 1 0 0.017940 5.479832 11.399619 39 1 0 -0.593040 6.424983 13.579470 40 1 0 1.156588 10.180318 12.449766 41 1 0 1.768532 9.220237 10.247972 42 1 0 5.254257 8.281106 4.805016 43 1 0 5.585836 6.551660 5.046400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220041 0.000000 3 F 5.968246 5.277676 0.000000 4 O 2.844445 4.941162 4.201222 0.000000 5 H 3.741584 5.165580 4.307102 0.981309 0.000000 6 N 7.591068 7.084760 4.046922 4.790251 4.065934 7 N 5.582118 6.119030 4.042482 2.738451 1.906827 8 N 5.633693 6.233323 2.971550 2.935000 2.478942 9 N 2.563294 5.674670 5.374585 4.200432 5.166619 10 N 9.356166 11.816121 12.316236 11.745318 12.724532 11 C 6.831181 6.639150 4.507385 3.997971 3.126257 12 C 6.899181 6.813461 2.996541 4.225687 3.718795 13 C 4.677326 6.147731 2.759942 2.414291 2.473311 14 C 3.359555 4.914062 2.964557 1.380167 1.915521 15 C 3.709546 3.696591 2.424019 2.484158 2.966556 16 C 3.605285 2.336933 3.596439 2.816347 3.211615 17 C 4.712539 1.342690 3.982211 4.138890 4.430658 18 C 5.632623 2.404963 3.561912 5.053051 5.374805 19 C 5.817928 3.570116 2.343115 4.847423 5.134543 20 C 5.124864 4.060547 1.354810 3.793059 4.076941 21 C 2.870447 4.867531 3.270153 2.402118 3.218929 22 C 1.744284 5.041840 4.697401 2.907093 3.875387 23 C 1.715803 6.063095 7.088766 4.511956 5.438601 24 C 2.544649 6.214488 6.694407 4.943119 5.918670 25 C 3.990984 7.241603 7.747597 6.396772 7.375025 26 C 4.709917 8.107057 9.081867 7.369671 8.334120 27 C 6.083627 9.195758 10.124802 8.699618 9.670739 28 C 6.771235 9.509498 10.016706 9.166796 10.146219 29 C 6.299688 8.789977 8.829657 8.412440 9.382627 30 C 4.983840 7.644822 7.617823 7.029080 7.998678 31 C 8.201456 10.770012 11.273603 10.593135 11.572495 32 H 7.344889 6.952140 5.484225 4.581056 3.628878 33 H 7.405182 7.244656 2.704391 4.915678 4.562575 34 H 3.021823 2.588137 4.470169 2.446276 2.848755 35 H 6.253553 2.678360 4.492657 6.023045 6.396032 36 H 3.736231 5.610197 3.080674 3.329115 4.064904 37 H 2.446172 6.671709 8.122822 5.281422 6.152206 38 H 4.436254 8.101814 9.417598 7.231710 8.163580 39 H 6.781618 9.949106 11.138500 9.495733 10.454182 40 H 7.123348 9.274637 8.971257 9.024808 9.977320 41 H 4.914167 7.233169 6.693589 6.572344 7.514833 42 H 5.277913 6.488180 2.223452 3.351337 3.508537 43 H 4.675469 6.978539 3.801550 2.605867 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633501 6.149437 0.000000 10 N 15.709127 14.235895 13.659399 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206127 14.606444 13 C 3.609266 2.432316 1.453140 4.883703 12.305922 14 C 4.483624 2.897371 2.443701 3.775356 11.366888 15 C 4.979092 3.820499 3.322888 3.616140 10.990145 16 C 5.603404 4.325781 4.244953 4.047960 11.164840 17 C 6.213403 5.297456 5.185947 4.847232 11.416525 18 C 6.500178 5.970741 5.560330 5.113776 11.274181 19 C 5.738713 5.446307 4.776189 5.062181 11.470804 20 C 4.827307 4.349552 3.566899 4.539913 11.489786 21 C 5.803856 4.365336 3.776259 2.407746 9.942121 22 C 7.095669 5.406096 5.046495 1.298624 8.870133 23 C 9.185053 7.243852 7.167197 2.301982 7.770076 24 C 9.314522 7.569932 7.250276 1.377212 6.861947 25 C 10.647170 8.982328 8.575868 2.457462 5.387563 26 C 11.821606 10.041539 9.746351 3.742174 4.826969 27 C 13.057445 11.341234 10.977087 4.877123 3.506036 28 C 13.241723 11.693385 11.178231 5.071625 2.591407 29 C 12.212090 10.805463 10.180849 4.217513 3.507909 30 C 10.884267 9.434224 8.843471 2.833377 4.829400 31 C 14.601943 13.098168 12.545892 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209133 33 H 2.146849 3.227252 2.130206 7.348908 14.522740 34 H 5.891923 4.292573 4.494134 4.143767 11.261401 35 H 7.545161 7.054329 6.641085 5.534019 11.012370 36 H 6.065608 4.910970 4.057118 2.556407 9.688557 37 H 10.036437 8.012955 8.054078 3.344586 7.738187 38 H 11.858618 9.955055 9.802341 4.101969 5.627791 39 H 13.965196 12.178635 11.883586 5.842834 3.485909 40 H 12.534161 11.280837 10.550583 4.846628 3.489212 41 H 10.109406 8.807077 8.109418 2.452046 5.647629 42 H 3.933077 3.308093 2.067046 4.951131 12.111000 43 H 4.152172 2.771945 2.082400 5.052842 12.335053 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610772 1.516144 0.000000 15 C 4.745274 4.148148 2.689212 1.559069 0.000000 16 C 5.149741 5.060943 3.900204 2.590422 1.483215 17 C 5.901259 5.761786 4.990850 3.821352 2.454761 18 C 6.482978 5.909525 5.304304 4.364450 2.818431 19 C 5.934553 4.986825 4.492690 3.866262 2.424448 20 C 4.979181 3.930344 3.169306 2.667261 1.473139 21 C 5.513114 4.808527 2.595698 1.470995 1.576550 22 C 6.628352 6.181037 3.869447 2.619280 2.688815 23 C 8.499574 8.397463 6.063950 4.791381 4.901579 24 C 8.811912 8.385907 6.018199 4.834594 4.749608 25 C 10.215440 9.658279 7.290320 6.184934 5.985374 26 C 11.294868 10.883310 8.485626 7.339867 7.199687 27 C 12.588263 12.073457 9.681040 8.584642 8.373846 28 C 12.909648 12.179289 9.843981 8.843320 8.524157 29 C 11.984771 11.104885 8.840733 7.917752 7.532748 30 C 10.620406 9.802194 7.516752 6.550377 6.205313 31 C 14.307136 13.514995 11.199296 10.235780 9.880952 32 H 1.080485 3.134299 4.463472 4.898273 5.531669 33 H 3.148315 1.079842 2.883101 4.049065 4.420980 34 H 5.199406 5.468772 4.173129 2.767750 2.221615 35 H 7.550240 6.961062 6.335666 5.358982 3.802494 36 H 5.990908 4.920183 2.755597 2.180561 2.208130 37 H 9.262751 9.314583 7.004135 5.731684 5.879487 38 H 11.217455 11.002311 8.604401 7.405416 7.370690 39 H 13.435946 13.014326 10.604729 9.483075 9.309738 40 H 12.417726 11.380682 9.210511 8.390050 7.932080 41 H 9.948841 8.986733 6.786680 5.913585 5.501543 42 H 4.146601 2.668468 1.085590 2.172690 2.892509 43 H 3.888874 3.185798 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061696 3.635576 2.647831 22 C 3.126719 4.172562 4.688122 4.609441 3.885941 23 C 4.788987 5.656713 6.388804 6.668649 6.161772 24 C 4.881493 5.633269 6.062121 6.221289 5.788947 25 C 6.133646 6.713279 6.954214 7.133640 6.847717 26 C 7.192536 7.748854 8.099857 8.398745 8.144046 27 C 8.398795 8.854464 9.072056 9.367141 9.201471 28 C 8.691151 9.058942 9.053572 9.246733 9.154675 29 C 7.844291 8.196956 8.049619 8.119189 8.028283 30 C 6.538612 6.990704 6.940331 6.985964 6.796460 31 C 10.052824 10.349831 10.260932 10.456582 10.431959 32 H 5.707292 6.396437 7.105496 6.703239 5.843654 33 H 5.499251 6.099107 5.993758 4.899131 3.900060 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387564 4.376973 3.700229 2.720747 37 H 5.620606 6.437069 7.257040 7.639042 7.172959 38 H 7.232984 7.853204 8.386957 8.761683 8.454706 39 H 9.252364 9.702908 9.991431 10.350711 10.192305 40 H 8.343406 8.616014 8.291108 8.269847 8.245882 41 H 5.998869 6.436894 6.242912 6.143961 5.941640 42 H 4.295640 5.226572 5.241830 4.225632 2.928674 43 H 4.685114 5.877656 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346465 7.349428 9.047314 9.483745 10.918717 33 H 5.014463 6.460421 8.787085 8.611536 9.788022 34 H 2.965860 3.099621 4.347834 4.738502 6.080124 35 H 4.882073 5.318206 6.780140 6.366887 7.077234 36 H 1.084846 2.122314 4.471730 3.899890 4.927740 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853569 2.728393 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449035 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480838 6.206920 7.346633 43 H 3.051539 4.062906 6.029328 6.066407 7.330792 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717997 2.453081 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654643 12.787389 11.411861 33 H 11.073933 12.193848 12.177026 11.026339 9.779116 34 H 6.997234 8.275406 8.737819 8.029924 6.705457 35 H 8.162107 9.020689 8.931277 7.955798 6.972180 36 H 6.257558 7.314513 7.289797 6.190092 4.902505 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624320 9.729927 9.737915 8.631980 7.368874 43 H 8.451767 9.652889 9.877451 8.943526 7.634837 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464036 4.163096 0.000000 34 H 10.130249 5.620925 6.059284 0.000000 35 H 10.053591 8.144768 6.989118 4.186854 0.000000 36 H 8.603520 6.919805 4.897449 3.974544 5.127158 37 H 6.632546 9.730291 9.760057 5.053163 7.592930 38 H 4.580538 11.775566 11.293631 6.878020 8.504226 39 H 2.671744 14.059967 13.175711 9.049511 9.917640 40 H 2.673083 13.269104 11.201514 8.647807 8.139736 41 H 4.596757 10.792082 8.889413 6.311550 6.322129 42 H 11.039106 5.196736 2.577365 4.781785 6.217930 43 H 11.230188 4.791361 3.556571 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621720 2.248050 0.000000 39 H 8.318565 4.700132 2.453234 0.000000 40 H 6.499435 6.335960 4.949131 4.294179 0.000000 41 H 4.083134 4.785244 4.287364 4.948671 2.478736 42 H 2.504246 7.485122 8.874398 10.706405 8.879195 43 H 3.185299 6.905716 8.515496 10.536026 9.359232 41 42 43 41 H 0.000000 42 H 6.531310 0.000000 43 H 6.982081 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185739 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572740896 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1164 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3043. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2290 1833. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 Conv=0.95D-09 -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 0.000000124 -0.000000263 2 9 0.000000386 0.000001420 -0.000000229 3 9 0.000001040 -0.000000242 0.000000310 4 8 -0.000000479 -0.000000124 -0.000000104 5 1 -0.000000483 -0.000000139 -0.000000135 6 7 0.000000396 -0.000000480 0.000000223 7 7 -0.000000156 -0.000000365 0.000000025 8 7 0.000000157 -0.000000579 0.000000225 9 7 -0.000000119 -0.000000126 -0.000000037 10 7 -0.000000084 -0.000000006 -0.000000093 11 6 -0.000000020 -0.000000347 0.000000088 12 6 0.000000470 -0.000000650 0.000000286 13 6 0.000000066 -0.000000707 0.000000172 14 6 -0.000000053 -0.000000197 0.000000088 15 6 0.000000351 0.000000019 0.000000054 16 6 0.000000151 0.000000616 -0.000000103 17 6 0.000000470 0.000000987 -0.000000101 18 6 0.000000970 0.000000906 0.000000075 19 6 0.000001001 0.000000509 0.000000202 20 6 0.000000776 0.000000080 0.000000249 21 6 0.000000063 -0.000000241 0.000000090 22 6 -0.000000251 -0.000000035 -0.000000046 23 6 -0.000000872 0.000000179 -0.000000302 24 6 -0.000000474 0.000000069 -0.000000147 25 6 -0.000000410 0.000000032 -0.000000128 26 6 -0.000000738 0.000000170 -0.000000298 27 6 -0.000000692 0.000000063 -0.000000271 28 6 -0.000000238 0.000000016 -0.000000110 29 6 0.000000155 -0.000000040 -0.000000035 30 6 0.000000029 -0.000000109 0.000000001 31 6 -0.000000229 0.000000131 0.000000164 32 1 -0.000000190 -0.000000161 -0.000000023 33 1 0.000000804 -0.000000797 0.000000436 34 1 -0.000000182 0.000000669 -0.000000218 35 1 0.000001166 0.000001129 0.000000043 36 1 0.000000293 -0.000000465 0.000000195 37 1 -0.000001172 0.000000307 -0.000000408 38 1 -0.000001068 0.000000285 -0.000000376 39 1 -0.000000941 0.000000265 -0.000000315 40 1 0.000000421 -0.000000184 0.000000185 41 1 0.000000273 -0.000000197 0.000000132 42 1 0.000000402 -0.000000823 0.000000321 43 1 -0.000000195 -0.000000961 0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001420 RMS 0.000000457 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 0.000000023 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 24 104 DE= -2.50D-11 DEPred=-5.89D-12 R= 4.25D+00 Trust test= 4.25D+00 RLast= 1.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00076 0.00225 0.00338 0.00734 0.01078 Eigenvalues --- 0.01299 0.01565 0.01624 0.01668 0.01835 Eigenvalues --- 0.01915 0.01973 0.01995 0.02099 0.02113 Eigenvalues --- 0.02144 0.02172 0.02203 0.02220 0.02233 Eigenvalues --- 0.02238 0.02247 0.02324 0.02409 0.02501 Eigenvalues --- 0.02509 0.02542 0.02595 0.02620 0.02829 Eigenvalues --- 0.03163 0.03855 0.04322 0.05124 0.05711 Eigenvalues --- 0.05866 0.05886 0.06581 0.06660 0.07470 Eigenvalues --- 0.08041 0.08590 0.09295 0.10494 0.12379 Eigenvalues --- 0.13081 0.14186 0.15760 0.15894 0.15994 Eigenvalues --- 0.16000 0.16003 0.16012 0.16033 0.16099 Eigenvalues --- 0.16721 0.17921 0.18970 0.19781 0.21040 Eigenvalues --- 0.21984 0.22486 0.22841 0.22940 0.23861 Eigenvalues --- 0.24008 0.24297 0.24368 0.24598 0.25001 Eigenvalues --- 0.25167 0.25815 0.26015 0.26987 0.28312 Eigenvalues --- 0.29075 0.29628 0.30822 0.31754 0.32732 Eigenvalues --- 0.33194 0.33630 0.34384 0.35015 0.35125 Eigenvalues --- 0.35231 0.35349 0.35384 0.35446 0.35470 Eigenvalues --- 0.35508 0.35622 0.35657 0.35782 0.35891 Eigenvalues --- 0.36138 0.36291 0.36484 0.41753 0.42725 Eigenvalues --- 0.43163 0.43505 0.44415 0.46136 0.46857 Eigenvalues --- 0.46959 0.48431 0.48959 0.49263 0.49756 Eigenvalues --- 0.50741 0.51520 0.51744 0.53426 0.54253 Eigenvalues --- 0.54741 0.56360 0.57188 0.59182 0.60385 Eigenvalues --- 0.64911 0.67946 1.32380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-4.90580076D-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: 0.91257 0.08743 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 -0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 -0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.097201D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681373 5.296133 7.291141 2 9 0 -1.137528 7.905035 3.756141 3 9 0 3.818373 9.714338 3.895166 4 8 0 3.133391 5.687219 4.876692 5 1 0 3.391143 5.429055 3.965712 6 7 0 5.358890 7.366257 0.981250 7 7 0 4.540801 5.973084 2.545041 8 7 0 5.011680 7.104854 3.122679 9 7 0 2.004547 7.550152 8.468184 10 7 0 -0.402248 9.353916 15.460031 11 6 0 4.769139 6.181535 1.262312 12 6 0 5.489056 7.920789 2.171434 13 6 0 4.924411 7.275527 4.563120 14 6 0 3.515675 7.001723 5.052188 15 6 0 2.372616 8.051835 4.905977 16 6 0 1.032755 7.532446 4.538640 17 6 0 0.076649 8.366370 4.096379 18 6 0 0.271844 9.799007 4.214819 19 6 0 1.548662 10.216417 4.189296 20 6 0 2.585994 9.405633 4.365755 21 6 0 3.013397 7.630607 6.283467 22 6 0 2.262694 6.939589 7.351494 23 6 0 1.047642 5.496000 8.873045 24 6 0 1.313247 6.747717 9.348476 25 6 0 0.937736 7.291093 10.666802 26 6 0 0.270489 6.511187 11.617383 27 6 0 -0.076373 7.036764 12.849113 28 6 0 0.242482 8.363437 13.153808 29 6 0 0.909721 9.151787 12.212985 30 6 0 1.251812 8.616343 10.983070 31 6 0 -0.114393 8.912074 14.430054 32 1 0 4.500571 5.453283 0.510669 33 1 0 5.907928 8.892237 2.387984 34 1 0 0.829459 6.475487 4.642599 35 1 0 -0.577643 10.416248 4.500417 36 1 0 3.614115 8.436797 6.691005 37 1 0 0.524776 4.685887 9.358420 38 1 0 0.017938 5.479832 11.399618 39 1 0 -0.593039 6.424982 13.579471 40 1 0 1.156593 10.180317 12.449769 41 1 0 1.768534 9.220236 10.247973 42 1 0 5.254256 8.281108 4.805017 43 1 0 5.585835 6.551662 5.046403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220038 0.000000 3 F 5.968245 5.277676 0.000000 4 O 2.844446 4.941162 4.201223 0.000000 5 H 3.741585 5.165584 4.307104 0.981309 0.000000 6 N 7.591066 7.084755 4.046923 4.790249 4.065931 7 N 5.582119 6.119037 4.042489 2.738451 1.906827 8 N 5.633693 6.233324 2.971552 2.934999 2.478941 9 N 2.563294 5.674674 5.374585 4.200431 5.166619 10 N 9.356166 11.816130 12.316236 11.745318 12.724532 11 C 6.831180 6.639153 4.507391 3.997969 3.126255 12 C 6.899180 6.813454 2.996539 4.225685 3.718792 13 C 4.677328 6.147731 2.759942 2.414291 2.473310 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709544 3.696591 2.424019 2.484158 2.966558 16 C 3.605283 2.336933 3.596439 2.816347 3.211618 17 C 4.712537 1.342690 3.982211 4.138890 4.430662 18 C 5.632620 2.404963 3.561912 5.053051 5.374808 19 C 5.817925 3.570116 2.343115 4.847423 5.134546 20 C 5.124863 4.060547 1.354810 3.793060 4.076944 21 C 2.870447 4.867531 3.270153 2.402118 3.218930 22 C 1.744284 5.041841 4.697400 2.907093 3.875387 23 C 1.715803 6.063095 7.088766 4.511957 5.438602 24 C 2.544649 6.214490 6.694407 4.943119 5.918670 25 C 3.990984 7.241608 7.747596 6.396772 7.375025 26 C 4.709917 8.107062 9.081867 7.369671 8.334120 27 C 6.083627 9.195764 10.124802 8.699618 9.670739 28 C 6.771235 9.509506 10.016705 9.166796 10.146219 29 C 6.299688 8.789985 8.829657 8.412440 9.382627 30 C 4.983840 7.644829 7.617823 7.029080 7.998678 31 C 8.201456 10.770020 11.273603 10.593135 11.572495 32 H 7.344888 6.952147 5.484232 4.581055 3.628877 33 H 7.405180 7.244644 2.704383 4.915675 4.562572 34 H 3.021822 2.588137 4.470169 2.446276 2.848757 35 H 6.253549 2.678359 4.492657 6.023045 6.396035 36 H 3.736232 5.610196 3.080673 3.329115 4.064904 37 H 2.446172 6.671708 8.122822 5.281423 6.152207 38 H 4.436254 8.101818 9.417598 7.231710 8.163581 39 H 6.781618 9.949112 11.138500 9.495733 10.454182 40 H 7.123348 9.274646 8.971256 9.024807 9.977320 41 H 4.914167 7.233175 6.693589 6.572344 7.514833 42 H 5.277915 6.488179 2.223451 3.351338 3.508536 43 H 4.675471 6.978539 3.801550 2.605868 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633502 6.149436 0.000000 10 N 15.709126 14.235896 13.659398 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206125 14.606442 13 C 3.609266 2.432315 1.453140 4.883702 12.305920 14 C 4.483622 2.897372 2.443701 3.775356 11.366888 15 C 4.979090 3.820504 3.322888 3.616141 10.990148 16 C 5.603400 4.325787 4.244953 4.047963 11.164845 17 C 6.213399 5.297464 5.185947 4.847235 11.416532 18 C 6.500176 5.970749 5.560331 5.113777 11.274187 19 C 5.738712 5.446315 4.776191 5.062182 11.470808 20 C 4.827306 4.349559 3.566900 4.539914 11.489788 21 C 5.803854 4.365338 3.776259 2.407746 9.942121 22 C 7.095667 5.406098 5.046495 1.298624 8.870134 23 C 9.185050 7.243852 7.167197 2.301982 7.770077 24 C 9.314520 7.569933 7.250276 1.377212 6.861947 25 C 10.647168 8.982329 8.575868 2.457462 5.387564 26 C 11.821604 10.041539 9.746350 3.742173 4.826969 27 C 13.057443 11.341234 10.977087 4.877123 3.506036 28 C 13.241721 11.693386 11.178230 5.071625 2.591407 29 C 12.212089 10.805463 10.180848 4.217513 3.507909 30 C 10.884265 9.434225 8.843470 2.833377 4.829400 31 C 14.601942 13.098168 12.545891 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348905 14.522737 34 H 5.891917 4.292577 4.494133 4.143771 11.261407 35 H 7.545158 7.054337 6.641087 5.534021 11.012377 36 H 6.065608 4.910972 4.057118 2.556407 9.688555 37 H 10.036434 8.012956 8.054078 3.344586 7.738187 38 H 11.858616 9.955055 9.802341 4.101969 5.627791 39 H 13.965194 12.178635 11.883585 5.842834 3.485909 40 H 12.534160 11.280837 10.550581 4.846628 3.489213 41 H 10.109404 8.807078 8.109418 2.452046 5.647629 42 H 3.933078 3.308094 2.067046 4.951131 12.110998 43 H 4.152173 2.771942 2.082400 5.052840 12.335049 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610770 1.516144 0.000000 15 C 4.745275 4.148144 2.689212 1.559069 0.000000 16 C 5.149743 5.060938 3.900204 2.590422 1.483215 17 C 5.901263 5.761780 4.990850 3.821352 2.454761 18 C 6.482983 5.909520 5.304304 4.364450 2.818431 19 C 5.934559 4.986821 4.492690 3.866262 2.424448 20 C 4.979186 3.930340 3.169306 2.667261 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576550 22 C 6.628352 6.181035 3.869447 2.619280 2.688815 23 C 8.499574 8.397461 6.063951 4.791381 4.901579 24 C 8.811912 8.385905 6.018198 4.834594 4.749609 25 C 10.215440 9.658277 7.290319 6.184933 5.985375 26 C 11.294867 10.883307 8.485625 7.339867 7.199688 27 C 12.588262 12.073455 9.681039 8.584641 8.373847 28 C 12.909648 12.179287 9.843979 8.843320 8.524159 29 C 11.984771 11.104882 8.840731 7.917751 7.532750 30 C 10.620406 9.802192 7.516750 6.550377 6.205315 31 C 14.307136 13.514993 11.199295 10.235780 9.880954 32 H 1.080485 3.134299 4.463472 4.898274 5.531673 33 H 3.148315 1.079842 2.883102 4.049061 4.420972 34 H 5.199406 5.468765 4.173129 2.767750 2.221615 35 H 7.550245 6.961057 6.335666 5.358981 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004136 5.731684 5.879487 38 H 11.217454 11.002309 8.604400 7.405416 7.370691 39 H 13.435945 13.014324 10.604728 9.483075 9.309740 40 H 12.417726 11.380679 9.210509 8.390049 7.932083 41 H 9.948841 8.986731 6.786678 5.913585 5.501545 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185800 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061696 3.635576 2.647831 22 C 3.126720 4.172562 4.688122 4.609440 3.885941 23 C 4.788987 5.656712 6.388803 6.668648 6.161771 24 C 4.881495 5.633271 6.062122 6.221289 5.788947 25 C 6.133649 6.713282 6.954217 7.133642 6.847718 26 C 7.192540 7.748857 8.099859 8.398746 8.144047 27 C 8.398799 8.854469 9.072060 9.367142 9.201472 28 C 8.691156 9.058948 9.053576 9.246735 9.154676 29 C 7.844295 8.196962 8.049623 8.119191 8.028284 30 C 6.538616 6.990709 6.940335 6.985966 6.796461 31 C 10.052830 10.349837 10.260938 10.456585 10.431960 32 H 5.707296 6.396443 7.105504 6.703247 5.843661 33 H 5.499242 6.099096 5.993747 4.899120 3.900051 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376972 3.700228 2.720747 37 H 5.620606 6.437068 7.257037 7.639041 7.172958 38 H 7.232987 7.853207 8.386959 8.761683 8.454706 39 H 9.252367 9.702912 9.991435 10.350712 10.192306 40 H 8.343411 8.616020 8.291114 8.269850 8.245884 41 H 5.998873 6.436899 6.242916 6.143963 5.941641 42 H 4.295639 5.226572 5.241830 4.225632 2.928674 43 H 4.685114 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346466 7.349428 9.047314 9.483745 10.918718 33 H 5.014460 6.460417 8.787082 8.611533 9.788018 34 H 2.965861 3.099623 4.347835 4.738505 6.080128 35 H 4.882072 5.318206 6.780138 6.366888 7.077236 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853569 2.728393 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141513 5.894713 4.628747 3.402129 41 H 4.449035 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206920 7.346632 43 H 3.051539 4.062905 6.029329 6.066405 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931968 13.254925 13.654644 12.787390 11.411862 33 H 11.073930 12.193844 12.177022 11.026336 9.779112 34 H 6.997238 8.275411 8.737824 8.029929 6.705462 35 H 8.162110 9.020693 8.931283 7.955804 6.972184 36 H 6.257557 7.314512 7.289796 6.190091 4.902503 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624319 9.729926 9.737914 8.631979 7.368873 43 H 8.451765 9.652886 9.877447 8.943522 7.634834 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464033 4.163096 0.000000 34 H 10.130256 5.620927 6.059275 0.000000 35 H 10.053597 8.144776 6.989107 4.186854 0.000000 36 H 8.603519 6.919806 4.897447 3.974545 5.127156 37 H 6.632546 9.730290 9.760055 5.053164 7.592927 38 H 4.580538 11.775565 11.293628 6.878023 8.504228 39 H 2.671745 14.059967 13.175708 9.049515 9.917644 40 H 2.673083 13.269105 11.201511 8.647813 8.139743 41 H 4.596757 10.792083 8.889409 6.311554 6.322134 42 H 11.039105 5.196736 2.577366 4.781785 6.217930 43 H 11.230184 4.791359 3.556575 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621720 2.248049 0.000000 39 H 8.318564 4.700132 2.453234 0.000000 40 H 6.499434 6.335960 4.949131 4.294179 0.000000 41 H 4.083132 4.785244 4.287364 4.948671 2.478736 42 H 2.504247 7.485123 8.874398 10.706405 8.879193 43 H 3.185299 6.905717 8.515494 10.536023 9.359228 41 42 43 41 H 0.000000 42 H 6.531308 0.000000 43 H 6.982077 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185737 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571823193 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2412 1997. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1189 250. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000768 0.000000129 -0.000000274 2 9 0.000000334 0.000001395 -0.000000235 3 9 0.000000983 -0.000000241 0.000000313 4 8 -0.000000461 -0.000000126 -0.000000090 5 1 -0.000000493 -0.000000112 -0.000000122 6 7 0.000000450 -0.000000542 0.000000144 7 7 -0.000000269 -0.000000255 0.000000018 8 7 0.000000112 -0.000000677 0.000000176 9 7 -0.000000172 -0.000000115 -0.000000071 10 7 -0.000000107 0.000000015 -0.000000077 11 6 -0.000000049 -0.000000320 0.000000106 12 6 0.000000556 -0.000000662 0.000000394 13 6 0.000000076 -0.000000698 0.000000205 14 6 -0.000000027 -0.000000214 0.000000063 15 6 0.000000308 0.000000024 0.000000079 16 6 0.000000156 0.000000632 -0.000000115 17 6 0.000000561 0.000001020 -0.000000069 18 6 0.000000934 0.000000860 0.000000074 19 6 0.000001002 0.000000542 0.000000184 20 6 0.000000852 0.000000056 0.000000243 21 6 0.000000060 -0.000000253 0.000000059 22 6 -0.000000249 -0.000000055 -0.000000034 23 6 -0.000000848 0.000000166 -0.000000282 24 6 -0.000000466 0.000000085 -0.000000138 25 6 -0.000000407 0.000000051 -0.000000108 26 6 -0.000000721 0.000000179 -0.000000274 27 6 -0.000000684 0.000000120 -0.000000251 28 6 -0.000000246 0.000000025 -0.000000105 29 6 0.000000118 -0.000000061 0.000000016 30 6 0.000000006 -0.000000120 0.000000013 31 6 -0.000000181 0.000000065 0.000000040 32 1 -0.000000213 -0.000000141 -0.000000024 33 1 0.000000838 -0.000000798 0.000000431 34 1 -0.000000187 0.000000681 -0.000000212 35 1 0.000001170 0.000001137 0.000000044 36 1 0.000000306 -0.000000468 0.000000195 37 1 -0.000001171 0.000000296 -0.000000411 38 1 -0.000001066 0.000000280 -0.000000374 39 1 -0.000000935 0.000000275 -0.000000328 40 1 0.000000411 -0.000000200 0.000000178 41 1 0.000000277 -0.000000194 0.000000134 42 1 0.000000398 -0.000000831 0.000000316 43 1 -0.000000190 -0.000000951 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001395 RMS 0.000000458 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 0.000000037 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 24 105 DE= 2.41D-11 DEPred=-1.10D-12 R=-2.20D+01 Trust test=-2.20D+01 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00079 0.00231 0.00258 0.00732 0.01100 Eigenvalues --- 0.01365 0.01569 0.01601 0.01664 0.01834 Eigenvalues --- 0.01912 0.01985 0.01994 0.02111 0.02114 Eigenvalues --- 0.02143 0.02172 0.02203 0.02221 0.02233 Eigenvalues --- 0.02240 0.02247 0.02348 0.02414 0.02483 Eigenvalues --- 0.02510 0.02543 0.02592 0.02617 0.02835 Eigenvalues --- 0.03210 0.03839 0.04286 0.05193 0.05711 Eigenvalues --- 0.05878 0.05891 0.06583 0.06674 0.07474 Eigenvalues --- 0.08157 0.08681 0.09301 0.10632 0.12276 Eigenvalues --- 0.13064 0.14355 0.15791 0.15896 0.15993 Eigenvalues --- 0.16001 0.16003 0.16012 0.16035 0.16105 Eigenvalues --- 0.16857 0.17880 0.19019 0.19829 0.21050 Eigenvalues --- 0.21988 0.22488 0.22801 0.22949 0.23869 Eigenvalues --- 0.23973 0.24311 0.24376 0.24602 0.25004 Eigenvalues --- 0.25228 0.25813 0.26172 0.26964 0.28305 Eigenvalues --- 0.29192 0.29679 0.30816 0.31779 0.32742 Eigenvalues --- 0.33197 0.33789 0.34385 0.35030 0.35125 Eigenvalues --- 0.35277 0.35349 0.35385 0.35452 0.35471 Eigenvalues --- 0.35513 0.35629 0.35663 0.35778 0.35897 Eigenvalues --- 0.36140 0.36308 0.36546 0.41750 0.42720 Eigenvalues --- 0.43106 0.43505 0.44694 0.46130 0.46832 Eigenvalues --- 0.46999 0.48443 0.48946 0.49322 0.49748 Eigenvalues --- 0.50782 0.51567 0.51734 0.53419 0.54563 Eigenvalues --- 0.54725 0.56296 0.57591 0.59201 0.60609 Eigenvalues --- 0.64892 0.67626 1.32731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.01620698D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.85712358D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 -0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 -0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 -0.00000 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2.09413 A7 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28237 A8 1.95571 -0.00000 0.00000 -0.00000 -0.00000 1.95571 A9 1.99955 0.00000 0.00000 -0.00000 -0.00000 1.99955 A10 2.15801 -0.00000 0.00000 0.00000 0.00000 2.15801 A11 2.12562 0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 -0.00000 0.00000 0.00000 0.00000 1.92730 A13 2.21085 -0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 -0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 -0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 -0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A22 2.01142 -0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 -0.00000 0.00000 0.00000 0.00000 2.00319 A24 2.12862 0.00000 0.00000 0.00000 0.00000 2.12862 A25 2.10606 0.00000 0.00000 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-0.00000 3.14116 D97 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D100 -0.00201 0.00000 0.00000 -0.00000 -0.00000 -0.00201 D101 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D103 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D104 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D105 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D108 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.817756D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681408 5.296117 7.291156 2 9 0 -1.137527 7.905047 3.756175 3 9 0 3.818383 9.714327 3.895164 4 8 0 3.133389 5.687213 4.876689 5 1 0 3.391117 5.429060 3.965699 6 7 0 5.358898 7.366262 0.981241 7 7 0 4.540746 5.973108 2.545016 8 7 0 5.011671 7.104852 3.122667 9 7 0 2.004555 7.550147 8.468186 10 7 0 -0.402297 9.353935 15.460008 11 6 0 4.769096 6.181563 1.262290 12 6 0 5.489084 7.920777 2.171432 13 6 0 4.924413 7.275513 4.563111 14 6 0 3.515679 7.001715 5.052187 15 6 0 2.372625 8.051833 4.905989 16 6 0 1.032759 7.532451 4.538661 17 6 0 0.076654 8.366377 4.096403 18 6 0 0.271856 9.799014 4.214839 19 6 0 1.548676 10.216417 4.189308 20 6 0 2.586006 9.405630 4.365762 21 6 0 3.013413 7.630598 6.283471 22 6 0 2.262712 6.939580 7.351500 23 6 0 1.047673 5.495987 8.873058 24 6 0 1.313262 6.747710 9.348481 25 6 0 0.937739 7.291091 10.666802 26 6 0 0.270511 6.511179 11.617392 27 6 0 -0.076364 7.036760 12.849115 28 6 0 0.242459 8.363445 13.153796 29 6 0 0.909680 9.151801 12.212965 30 6 0 1.251784 8.616351 10.983056 31 6 0 -0.114430 8.912087 14.430036 32 1 0 4.500498 5.453331 0.510638 33 1 0 5.907998 8.892204 2.387994 34 1 0 0.829457 6.475493 4.642626 35 1 0 -0.577626 10.416260 4.500440 36 1 0 3.614139 8.436783 6.691008 37 1 0 0.524813 4.685872 9.358435 38 1 0 0.017986 5.479816 11.399638 39 1 0 -0.593015 6.424974 13.579480 40 1 0 1.156527 10.180339 12.449738 41 1 0 1.768492 9.220249 10.247952 42 1 0 5.254267 8.281090 4.805013 43 1 0 5.585836 6.551640 5.046384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220058 0.000000 3 F 5.968249 5.277676 0.000000 4 O 2.844443 4.941160 4.201220 0.000000 5 H 3.741583 5.165563 4.307092 0.981310 0.000000 6 N 7.591077 7.084778 4.046917 4.790261 4.065944 7 N 5.582111 6.118994 4.042453 2.738446 1.906823 8 N 5.633690 6.233321 2.971540 2.935001 2.478946 9 N 2.563294 5.674653 5.374585 4.200433 5.166619 10 N 9.356166 11.816072 12.316234 11.745321 12.724534 11 C 6.831183 6.639131 4.507361 3.997974 3.126261 12 C 6.899189 6.813490 2.996551 4.225698 3.718806 13 C 4.677319 6.147730 2.759940 2.414290 2.473315 14 C 3.359553 4.914061 2.964556 1.380167 1.915520 15 C 3.709552 3.696591 2.424019 2.484159 2.966549 16 C 3.605296 2.336933 3.596439 2.816347 3.211603 17 C 4.712556 1.342690 3.982211 4.138888 4.430642 18 C 5.632641 2.404962 3.561912 5.053050 5.374790 19 C 5.817941 3.570115 2.343115 4.847421 5.134529 20 C 5.124872 4.060547 1.354810 3.793058 4.076931 21 C 2.870447 4.867530 3.270155 2.402119 3.218928 22 C 1.744284 5.041837 4.697402 2.907094 3.875386 23 C 1.715803 6.063099 7.088769 4.511956 5.438601 24 C 2.544649 6.214474 6.694408 4.943120 5.918670 25 C 3.990984 7.241577 7.747597 6.396774 7.375026 26 C 4.709917 8.107045 9.081869 7.369672 8.334120 27 C 6.083626 9.195735 10.124803 8.699619 9.670739 28 C 6.771235 9.509457 10.016705 9.166799 10.146220 29 C 6.299688 8.789923 8.829654 8.412443 9.382629 30 C 4.983840 7.644774 7.617820 7.029083 7.998679 31 C 8.201456 10.769966 11.273603 10.593138 11.572497 32 H 7.344890 6.952104 5.484194 4.581057 3.628879 33 H 7.405194 7.244710 2.704430 4.915692 4.562588 34 H 3.021830 2.588136 4.470170 2.446277 2.848746 35 H 6.253574 2.678359 4.492657 6.023045 6.396017 36 H 3.736229 5.610198 3.080678 3.329115 4.064904 37 H 2.446172 6.671716 8.122825 5.281421 6.152205 38 H 4.436253 8.101820 9.417602 7.231709 8.163580 39 H 6.781618 9.949092 11.138502 9.495733 10.454183 40 H 7.123348 9.274571 8.971252 9.024812 9.977322 41 H 4.914167 7.233110 6.693585 6.572348 7.514834 42 H 5.277906 6.488182 2.223456 3.351337 3.508540 43 H 4.675457 6.978536 3.801550 2.605864 2.691627 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355099 0.000000 9 N 8.206081 6.633494 6.149439 0.000000 10 N 15.709134 14.235894 13.659407 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838408 15.439639 12 C 1.319465 2.198255 1.341084 7.206137 14.606456 13 C 3.609266 2.432317 1.453141 4.883708 12.305935 14 C 4.483631 2.897361 2.443701 3.775357 11.366891 15 C 4.979104 3.820476 3.322887 3.616132 10.990131 16 C 5.603422 4.325753 4.244952 4.047945 11.164811 17 C 6.213418 5.297420 5.185943 4.847218 11.416487 18 C 6.500187 5.970702 5.560323 5.113767 11.274148 19 C 5.738716 5.446269 4.776180 5.062175 11.470783 20 C 4.827311 4.349521 3.566892 4.539909 11.489774 21 C 5.803862 4.365325 3.776258 2.407747 9.942122 22 C 7.095676 5.406089 5.046496 1.298624 8.870134 23 C 9.185061 7.243846 7.167197 2.301982 7.770076 24 C 9.314530 7.569926 7.250278 1.377212 6.861947 25 C 10.647177 8.982324 8.575872 2.457463 5.387564 26 C 11.821613 10.041534 9.746352 3.742173 4.826969 27 C 13.057452 11.341230 10.977090 4.877123 3.506036 28 C 13.241730 11.693382 11.178237 5.071625 2.591408 29 C 12.212096 10.805460 10.180857 4.217513 3.507909 30 C 10.884273 9.434221 8.843477 2.833378 4.829400 31 C 14.601950 13.098166 12.545899 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599357 16.209126 33 H 2.146849 3.227252 2.130206 7.348926 14.522761 34 H 5.891947 4.292554 4.494138 4.143747 11.261367 35 H 7.545168 7.054290 6.641079 5.534010 11.012329 36 H 6.065611 4.910961 4.057116 2.556412 9.688565 37 H 10.036446 8.012950 8.054077 3.344586 7.738186 38 H 11.858626 9.955050 9.802340 4.101968 5.627792 39 H 13.965203 12.178632 11.883588 5.842834 3.485910 40 H 12.534167 11.280835 10.550592 4.846629 3.489212 41 H 10.109412 8.807073 8.109427 2.452047 5.647629 42 H 3.933076 3.308093 2.067045 4.951135 12.111013 43 H 4.152167 2.771958 2.082401 5.052852 12.335078 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480844 2.540738 0.000000 14 C 4.075172 3.610783 1.516144 0.000000 15 C 4.745264 4.148168 2.689212 1.559069 0.000000 16 C 5.149730 5.060969 3.900204 2.590421 1.483215 17 C 5.901239 5.761812 4.990849 3.821351 2.454761 18 C 6.482952 5.909548 5.304304 4.364450 2.818432 19 C 5.934525 4.986843 4.492689 3.866261 2.424448 20 C 4.979160 3.930361 3.169305 2.667260 1.473140 21 C 5.513111 4.808536 2.595698 1.470995 1.576549 22 C 6.628351 6.181046 3.869447 2.619280 2.688813 23 C 8.499576 8.397472 6.063948 4.791380 4.901580 24 C 8.811912 8.385917 6.018202 4.834594 4.749602 25 C 10.215439 9.658290 7.290326 6.184935 5.985365 26 C 11.294868 10.883319 8.485628 7.339867 7.199682 27 C 12.588263 12.073467 9.681045 8.584642 8.373838 28 C 12.909647 12.179300 9.843991 8.843322 8.524144 29 C 11.984769 11.104898 8.840747 7.917755 7.532731 30 C 10.620404 9.802207 7.516764 6.550380 6.205297 31 C 14.307135 13.515008 11.199309 10.235783 9.880938 32 H 1.080485 3.134299 4.463473 4.898268 5.531652 33 H 3.148315 1.079842 2.883100 4.049082 4.421017 34 H 5.199406 5.468800 4.173130 2.767750 2.221615 35 H 7.550213 6.961084 6.335665 5.358983 3.802494 36 H 5.990903 4.920188 2.755596 2.180561 2.208129 37 H 9.262754 9.314592 7.004132 5.731682 5.879488 38 H 11.217456 11.002317 8.604397 7.405414 7.370690 39 H 13.435946 13.014335 10.604732 9.483075 9.309733 40 H 12.417723 11.380696 9.210530 8.390054 7.932060 41 H 9.948838 8.986747 6.786697 5.913589 5.501522 42 H 4.146600 2.668466 1.085590 2.172690 2.892511 43 H 3.888881 3.185788 1.093172 2.118525 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755339 2.366036 1.343557 0.000000 20 C 2.439522 2.729368 2.352194 1.328370 0.000000 21 C 2.641398 3.734862 4.061699 3.635579 2.647833 22 C 3.126714 4.172560 4.688125 4.609444 3.885943 23 C 4.788987 5.656717 6.388814 6.668657 6.161776 24 C 4.881482 5.633259 6.062117 6.221288 5.788946 25 C 6.133628 6.713260 6.954201 7.133633 6.847712 26 C 7.192526 7.748846 8.099855 8.398746 8.144046 27 C 8.398779 8.854449 9.072046 9.367136 9.201468 28 C 8.691126 9.058911 9.053545 9.246716 9.154665 29 C 7.844258 8.196914 8.049579 8.119163 8.028268 30 C 6.538580 6.990666 6.940296 6.985941 6.796446 31 C 10.052797 10.349796 10.260902 10.456563 10.431947 32 H 5.707270 6.396402 7.105454 6.703198 5.843623 33 H 5.499296 6.099159 5.993811 4.899180 3.900104 34 H 1.081341 2.107253 3.397015 3.836311 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387566 4.376979 3.700235 2.720751 37 H 5.620609 6.437076 7.257051 7.639052 7.172964 38 H 7.232985 7.853210 8.386969 8.761693 8.454711 39 H 9.252353 9.702899 9.991429 10.350711 10.192304 40 H 8.343366 8.615961 8.291056 8.269812 8.245862 41 H 5.998831 6.436845 6.242864 6.143927 5.941620 42 H 4.295642 5.226575 5.241834 4.225635 2.928677 43 H 4.685113 5.877655 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477073 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444234 6.306778 5.214922 4.270555 2.796157 29 C 6.472916 5.509851 4.953685 3.761356 2.419432 30 C 5.114797 4.125741 3.772324 2.483433 1.398198 31 C 8.819985 7.723163 6.625725 5.704826 4.230439 32 H 6.346457 7.349423 9.047313 9.483741 10.918712 33 H 5.014481 6.460437 8.787099 8.611552 9.788039 34 H 2.965856 3.099612 4.347827 4.738485 6.080100 35 H 4.882077 5.318211 6.780153 6.366884 7.077219 36 H 1.084846 2.122315 4.471730 3.899893 4.927744 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853568 2.728392 2.737251 2.159562 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926185 6.141513 5.894713 4.628747 3.402129 41 H 4.449037 3.719562 4.034854 2.670156 2.141784 42 H 2.762319 4.151343 6.480835 6.206921 7.346638 43 H 3.051540 4.062907 6.029325 6.066413 7.330804 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931966 13.254921 13.654637 12.787381 11.411853 33 H 11.073948 12.193864 12.177045 11.026361 9.779137 34 H 6.997217 8.275385 8.737788 8.029887 6.705422 35 H 8.162107 9.020679 8.931246 7.955751 6.972139 36 H 6.257559 7.314516 7.289803 6.190102 4.902514 37 H 2.915355 4.251227 5.292356 5.314224 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624321 9.729931 9.737925 8.631994 7.368887 43 H 8.451772 9.652899 9.877472 8.943554 7.634862 31 32 33 34 35 31 C 0.000000 32 H 15.066857 0.000000 33 H 13.464056 4.163096 0.000000 34 H 10.130217 5.620915 6.059326 0.000000 35 H 10.053554 8.144724 6.989170 4.186853 0.000000 36 H 8.603528 6.919797 4.897462 3.974541 5.127164 37 H 6.632545 9.730292 9.760070 5.053158 7.592946 38 H 4.580539 11.775565 11.293643 6.878013 8.504243 39 H 2.671745 14.059964 13.175726 9.049493 9.917638 40 H 2.673083 13.269094 11.201538 8.647765 8.139673 41 H 4.596757 10.792072 8.889436 6.311510 6.322073 42 H 11.039118 5.196734 2.577365 4.781787 6.217933 43 H 11.230212 4.791371 3.556553 4.774092 7.295314 36 37 38 39 40 36 H 0.000000 37 H 5.543323 0.000000 38 H 6.621719 2.248050 0.000000 39 H 8.318567 4.700131 2.453234 0.000000 40 H 6.499447 6.335959 4.949131 4.294179 0.000000 41 H 4.083147 4.785244 4.287364 4.948672 2.478736 42 H 2.504244 7.485118 8.874393 10.706407 8.879214 43 H 3.185301 6.905710 8.515492 10.536032 9.359267 41 42 43 41 H 0.000000 42 H 6.531328 0.000000 43 H 6.982113 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185749 0.0636833 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3577349783 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000022 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1740. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1043 321. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1740. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1772 1239. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000950 -0.000000022 -0.000000156 2 9 0.000000185 0.000001363 -0.000000304 3 9 0.000000731 -0.000000346 0.000000440 4 8 -0.000000494 -0.000000277 -0.000000309 5 1 -0.000000549 -0.000000058 0.000000149 6 7 0.000000327 -0.000000365 0.000000293 7 7 0.000000005 -0.000000587 0.000000011 8 7 0.000000346 -0.000000201 0.000000248 9 7 -0.000000151 0.000000042 0.000000348 10 7 -0.000000043 -0.000000060 -0.000000125 11 6 -0.000000016 -0.000000442 0.000000029 12 6 0.000000278 -0.000000709 0.000000272 13 6 0.000000031 -0.000000729 0.000000116 14 6 -0.000000146 0.000000080 -0.000000134 15 6 0.000000362 0.000000024 -0.000000375 16 6 0.000000200 0.000000731 0.000000012 17 6 0.000000575 0.000000692 0.000000015 18 6 0.000000957 0.000000965 0.000000007 19 6 0.000001515 0.000000608 0.000000195 20 6 0.000000871 0.000000003 0.000000268 21 6 0.000000137 -0.000000212 0.000000201 22 6 -0.000000214 -0.000000176 -0.000000204 23 6 -0.000000816 0.000000326 -0.000000439 24 6 -0.000000520 -0.000000132 -0.000000146 25 6 -0.000000391 0.000000065 -0.000000184 26 6 -0.000000726 0.000000173 -0.000000344 27 6 -0.000000667 0.000000434 -0.000000068 28 6 -0.000000268 -0.000000039 -0.000000020 29 6 0.000000032 -0.000000102 0.000000261 30 6 -0.000000020 -0.000000177 0.000000038 31 6 -0.000000155 0.000000041 -0.000000206 32 1 -0.000000137 -0.000000166 0.000000003 33 1 0.000000722 -0.000000840 0.000000465 34 1 -0.000000167 0.000000651 -0.000000268 35 1 0.000001025 0.000001216 0.000000105 36 1 0.000000313 -0.000000397 0.000000230 37 1 -0.000001144 0.000000355 -0.000000443 38 1 -0.000001098 0.000000268 -0.000000385 39 1 -0.000000927 0.000000277 -0.000000384 40 1 0.000000450 -0.000000249 0.000000161 41 1 0.000000322 -0.000000172 0.000000101 42 1 0.000000368 -0.000000849 0.000000325 43 1 -0.000000152 -0.000001007 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001515 RMS 0.000000472 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 0.000000112 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 24 106 DE= -1.05D-11 DEPred=-1.82D-11 R= 5.75D-01 Trust test= 5.75D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00060 0.00266 0.00432 0.00713 0.01079 Eigenvalues --- 0.01330 0.01569 0.01619 0.01663 0.01835 Eigenvalues --- 0.01915 0.01986 0.01997 0.02109 0.02115 Eigenvalues --- 0.02143 0.02172 0.02203 0.02219 0.02233 Eigenvalues --- 0.02237 0.02247 0.02321 0.02406 0.02501 Eigenvalues --- 0.02513 0.02544 0.02601 0.02628 0.02833 Eigenvalues --- 0.03207 0.03884 0.04343 0.05192 0.05710 Eigenvalues --- 0.05880 0.05890 0.06589 0.06676 0.07480 Eigenvalues --- 0.08314 0.08587 0.09288 0.10501 0.12302 Eigenvalues --- 0.13094 0.14014 0.15763 0.15881 0.15994 Eigenvalues --- 0.16001 0.16003 0.16011 0.16035 0.16099 Eigenvalues --- 0.16745 0.17905 0.19046 0.19831 0.21042 Eigenvalues --- 0.21994 0.22491 0.22802 0.22946 0.23857 Eigenvalues --- 0.24003 0.24291 0.24359 0.24591 0.25007 Eigenvalues --- 0.25172 0.25875 0.25998 0.26943 0.28281 Eigenvalues --- 0.29058 0.29666 0.30728 0.31765 0.32757 Eigenvalues --- 0.33204 0.33884 0.34382 0.35022 0.35121 Eigenvalues --- 0.35270 0.35344 0.35385 0.35449 0.35471 Eigenvalues --- 0.35516 0.35623 0.35668 0.35796 0.35897 Eigenvalues --- 0.36142 0.36306 0.36612 0.41766 0.42686 Eigenvalues --- 0.42880 0.43447 0.45062 0.46145 0.46869 Eigenvalues --- 0.47033 0.48436 0.49016 0.49341 0.49721 Eigenvalues --- 0.50671 0.51537 0.51698 0.53489 0.54361 Eigenvalues --- 0.54732 0.56319 0.57178 0.59182 0.60640 Eigenvalues --- 0.64937 0.68002 1.32290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.94255852D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.00001171D-04 Quartic linear search produced a step of -0.32349. Iteration 1 RMS(Cart)= 0.00004532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 -0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 0.00000 0.00000 2.74604 R13 2.45404 0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 -0.00000 0.00000 0.00000 2.60255 R15 2.18665 -0.00000 -0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R17 2.04061 -0.00000 -0.00000 0.00000 -0.00000 2.04061 R18 2.86510 0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05147 -0.00000 -0.00000 -0.00000 -0.00000 2.05147 R20 2.06580 0.00000 -0.00000 0.00000 0.00000 2.06580 R21 2.94621 -0.00000 -0.00000 -0.00000 -0.00000 2.94621 R22 2.77978 0.00000 -0.00000 0.00000 0.00000 2.77978 R23 2.80287 -0.00000 -0.00000 0.00000 0.00000 2.80287 R24 2.78383 -0.00000 -0.00000 0.00000 0.00000 2.78383 R25 2.97925 0.00000 0.00000 -0.00000 -0.00000 2.97924 R26 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.74146 0.00000 0.00000 0.00000 0.00000 2.74146 R29 2.53896 0.00000 0.00000 -0.00000 -0.00000 2.53895 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51026 -0.00000 0.00000 -0.00000 -0.00000 2.51025 R32 2.79126 0.00000 -0.00000 0.00000 0.00000 2.79126 R33 2.05006 0.00000 -0.00000 0.00000 0.00000 2.05006 R34 2.57958 -0.00000 -0.00000 -0.00000 -0.00000 2.57958 R35 2.03991 -0.00000 -0.00000 -0.00000 -0.00000 2.03991 R36 2.78647 -0.00000 -0.00000 0.00000 0.00000 2.78647 R37 2.64364 -0.00000 -0.00000 0.00000 0.00000 2.64364 R38 2.64221 -0.00000 -0.00000 0.00000 0.00000 2.64221 R39 2.61418 0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R41 2.64195 -0.00000 -0.00000 -0.00000 -0.00000 2.64195 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R44 2.71040 -0.00000 -0.00000 -0.00000 -0.00000 2.71040 R45 2.61604 0.00000 0.00000 -0.00000 0.00000 2.61604 R46 2.04831 -0.00000 -0.00000 -0.00000 -0.00000 2.04831 R47 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A1 1.55224 -0.00000 0.00000 0.00000 0.00000 1.55224 A2 1.87114 0.00000 0.00000 -0.00000 0.00000 1.87114 A3 1.79634 0.00000 0.00000 -0.00000 -0.00000 1.79634 A4 1.79499 -0.00000 -0.00000 -0.00000 -0.00000 1.79499 A5 1.90655 -0.00000 0.00000 0.00000 0.00000 1.90655 A6 2.09413 -0.00000 -0.00000 0.00000 0.00000 2.09413 A7 2.28237 0.00000 0.00000 -0.00000 -0.00000 2.28237 A8 1.95571 -0.00000 0.00000 0.00000 0.00000 1.95571 A9 1.99955 -0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 0.00000 -0.00000 0.00000 0.00000 2.15801 A11 2.12562 0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 0.00000 -0.00000 0.00000 0.00000 1.92730 A13 2.21085 0.00000 0.00000 -0.00000 0.00000 2.21085 A14 2.14501 -0.00000 -0.00000 0.00000 -0.00000 2.14501 A15 1.93301 0.00000 -0.00000 0.00000 0.00000 1.93301 A16 1.88749 0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 -0.00000 -0.00000 0.00000 0.00000 1.90088 A18 1.95813 -0.00000 -0.00000 -0.00000 -0.00000 1.95813 A19 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A20 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A22 2.01142 0.00000 -0.00000 0.00000 0.00000 2.01142 A23 2.00319 -0.00000 -0.00000 0.00000 -0.00000 2.00319 A24 2.12862 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.14056 D94 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D95 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D96 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D97 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00097 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13839 -0.00000 0.00000 0.00001 0.00001 3.13840 D100 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D101 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D102 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D103 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D104 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D105 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00045 D106 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 0.00000 -0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D112 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.095736D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681424 5.296114 7.291162 2 9 0 -1.137537 7.905002 3.756184 3 9 0 3.818356 9.714330 3.895150 4 8 0 3.133406 5.687213 4.876694 5 1 0 3.391131 5.429061 3.965703 6 7 0 5.358903 7.366272 0.981240 7 7 0 4.540758 5.973118 2.545018 8 7 0 5.011672 7.104868 3.122666 9 7 0 2.004554 7.550151 8.468185 10 7 0 -0.402281 9.353936 15.460012 11 6 0 4.769110 6.181569 1.262291 12 6 0 5.489082 7.920792 2.171428 13 6 0 4.924413 7.275533 4.563109 14 6 0 3.515683 7.001720 5.052187 15 6 0 2.372618 8.051826 4.905987 16 6 0 1.032756 7.532429 4.538665 17 6 0 0.076641 8.366345 4.096407 18 6 0 0.271830 9.798985 4.214838 19 6 0 1.548646 10.216399 4.189302 20 6 0 2.585984 9.405623 4.365755 21 6 0 3.013412 7.630602 6.283470 22 6 0 2.262717 6.939581 7.351502 23 6 0 1.047685 5.495985 8.873062 24 6 0 1.313264 6.747712 9.348481 25 6 0 0.937738 7.291094 10.666801 26 6 0 0.270438 6.511208 11.617360 27 6 0 -0.076433 7.036789 12.849085 28 6 0 0.242465 8.363448 13.153797 29 6 0 0.909757 9.151779 12.212996 30 6 0 1.251856 8.616330 10.983085 31 6 0 -0.114418 8.912090 14.430038 32 1 0 4.500521 5.453331 0.510642 33 1 0 5.907987 8.892224 2.387987 34 1 0 0.829465 6.475470 4.642633 35 1 0 -0.577657 10.416223 4.500441 36 1 0 3.614132 8.436793 6.691004 37 1 0 0.524835 4.685866 9.358444 38 1 0 0.017847 5.479866 11.399580 39 1 0 -0.593142 6.425023 13.579425 40 1 0 1.156662 10.180298 12.449792 41 1 0 1.768618 9.220210 10.248004 42 1 0 5.254252 8.281116 4.805006 43 1 0 5.585847 6.551672 5.046385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220049 0.000000 3 F 5.968250 5.277675 0.000000 4 O 2.844445 4.941163 4.201220 0.000000 5 H 3.741584 5.165561 4.307091 0.981310 0.000000 6 N 7.591082 7.084792 4.046916 4.790265 4.065948 7 N 5.582115 6.118998 4.042449 2.738447 1.906826 8 N 5.633694 6.233324 2.971537 2.935003 2.478950 9 N 2.563294 5.674646 5.374588 4.200434 5.166619 10 N 9.356167 11.816074 12.316237 11.745321 12.724533 11 C 6.831187 6.639141 4.507358 3.997977 3.126265 12 C 6.899193 6.813500 2.996551 4.225701 3.718810 13 C 4.677323 6.147731 2.759939 2.414291 2.473319 14 C 3.359554 4.914061 2.964557 1.380167 1.915520 15 C 3.709549 3.696592 2.424019 2.484160 2.966547 16 C 3.605290 2.336933 3.596439 2.816348 3.211601 17 C 4.712548 1.342690 3.982210 4.138890 4.430640 18 C 5.632635 2.404963 3.561912 5.053052 5.374788 19 C 5.817935 3.570115 2.343114 4.847422 5.134526 20 C 5.124870 4.060548 1.354810 3.793059 4.076929 21 C 2.870447 4.867529 3.270157 2.402119 3.218928 22 C 1.744284 5.041832 4.697405 2.907095 3.875387 23 C 1.715803 6.063085 7.088770 4.511957 5.438602 24 C 2.544649 6.214462 6.694410 4.943122 5.918671 25 C 3.990984 7.241566 7.747599 6.396775 7.375026 26 C 4.709918 8.106981 9.081863 7.369677 8.334124 27 C 6.083627 9.195682 10.124799 8.699623 9.670742 28 C 6.771235 9.509454 10.016707 9.166799 10.146221 29 C 6.299688 8.789967 8.829664 8.412441 9.382627 30 C 4.983840 7.644821 7.617831 7.029081 7.998677 31 C 8.201456 10.769966 11.273605 10.593138 11.572496 32 H 7.344895 6.952117 5.484191 4.581060 3.628882 33 H 7.405199 7.244721 2.704433 4.915695 4.562593 34 H 3.021824 2.588137 4.470169 2.446279 2.848744 35 H 6.253566 2.678360 4.492657 6.023047 6.396016 36 H 3.736229 5.610198 3.080683 3.329114 4.064904 37 H 2.446171 6.671704 8.122826 5.281422 6.152206 38 H 4.436254 8.101710 9.417591 7.231718 8.163587 39 H 6.781618 9.949009 11.138494 9.495739 10.454187 40 H 7.123348 9.274650 8.971268 9.024807 9.977318 41 H 4.914167 7.233203 6.693604 6.572342 7.514829 42 H 5.277908 6.488178 2.223452 3.351337 3.508542 43 H 4.675464 6.978539 3.801548 2.605868 2.691636 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355099 0.000000 9 N 8.206084 6.633496 6.149440 0.000000 10 N 15.709134 14.235892 13.659404 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439640 12 C 1.319465 2.198255 1.341084 7.206140 14.606454 13 C 3.609266 2.432317 1.453141 4.883708 12.305930 14 C 4.483634 2.897360 2.443701 3.775358 11.366890 15 C 4.979109 3.820476 3.322886 3.616131 10.990132 16 C 5.603430 4.325756 4.244955 4.047942 11.164812 17 C 6.213430 5.297423 5.185946 4.847212 11.416488 18 C 6.500197 5.970704 5.560325 5.113761 11.274149 19 C 5.738724 5.446269 4.776180 5.062171 11.470783 20 C 4.827315 4.349519 3.566891 4.539908 11.489775 21 C 5.803864 4.365325 3.776258 2.407747 9.942121 22 C 7.095680 5.406090 5.046497 1.298624 8.870133 23 C 9.185066 7.243849 7.167200 2.301982 7.770077 24 C 9.314534 7.569929 7.250280 1.377212 6.861947 25 C 10.647180 8.982325 8.575873 2.457462 5.387563 26 C 11.821619 10.041542 9.746362 3.742174 4.826969 27 C 13.057457 11.341236 10.977098 4.877123 3.506036 28 C 13.241731 11.693382 11.178236 5.071624 2.591407 29 C 12.212096 10.805455 10.180848 4.217512 3.507909 30 C 10.884273 9.434216 8.843468 2.833376 4.829400 31 C 14.601951 13.098165 12.545897 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599360 16.209128 33 H 2.146849 3.227252 2.130206 7.348929 14.522758 34 H 5.891955 4.292557 4.494141 4.143744 11.261369 35 H 7.545179 7.054293 6.641080 5.534002 11.012330 36 H 6.065612 4.910960 4.057115 2.556412 9.688562 37 H 10.036450 8.012953 8.054080 3.344586 7.738188 38 H 11.858635 9.955063 9.802358 4.101970 5.627791 39 H 13.965209 12.178641 11.883600 5.842835 3.485909 40 H 12.534164 11.280825 10.550576 4.846627 3.489212 41 H 10.109409 8.807063 8.109409 2.452044 5.647629 42 H 3.933075 3.308092 2.067045 4.951134 12.111006 43 H 4.152166 2.771961 2.082402 5.052854 12.335072 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480844 2.540737 0.000000 14 C 4.075173 3.610785 1.516144 0.000000 15 C 4.745267 4.148172 2.689211 1.559069 0.000000 16 C 5.149737 5.060976 3.900204 2.590422 1.483216 17 C 5.901248 5.761821 4.990849 3.821352 2.454761 18 C 6.482959 5.909556 5.304303 4.364450 2.818432 19 C 5.934529 4.986849 4.492687 3.866261 2.424447 20 C 4.979161 3.930365 3.169303 2.667260 1.473140 21 C 5.513112 4.808538 2.595697 1.470995 1.576548 22 C 6.628354 6.181049 3.869448 2.619281 2.688812 23 C 8.499580 8.397475 6.063952 4.791381 4.901577 24 C 8.811915 8.385920 6.018204 4.834595 4.749600 25 C 10.215442 9.658292 7.290328 6.184935 5.985363 26 C 11.294873 10.883327 8.485643 7.339872 7.199666 27 C 12.588267 12.073474 9.681057 8.584646 8.373825 28 C 12.909648 12.179300 9.843989 8.843322 8.524144 29 C 11.984769 11.104892 8.840731 7.917751 7.532744 30 C 10.620404 9.802201 7.516749 6.550377 6.205312 31 C 14.307136 13.515006 11.199305 10.235782 9.880939 32 H 1.080485 3.134299 4.463473 4.898269 5.531655 33 H 3.148314 1.079842 2.883099 4.049085 4.421021 34 H 5.199413 5.468806 4.173131 2.767750 2.221615 35 H 7.550221 6.961092 6.335664 5.358982 3.802495 36 H 5.990904 4.920189 2.755594 2.180561 2.208131 37 H 9.262758 9.314595 7.004134 5.731683 5.879486 38 H 11.217464 11.002332 8.604426 7.405423 7.370663 39 H 13.435952 13.014345 10.604751 9.483081 9.309713 40 H 12.417721 11.380685 9.210504 8.390048 7.932083 41 H 9.948835 8.986735 6.786666 5.913582 5.501552 42 H 4.146600 2.668466 1.085590 2.172689 2.892506 43 H 3.888881 3.185785 1.093172 2.118527 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755339 2.366036 1.343557 0.000000 20 C 2.439522 2.729368 2.352195 1.328370 0.000000 21 C 2.641397 3.734860 4.061698 3.635578 2.647833 22 C 3.126711 4.172556 4.688121 4.609440 3.885942 23 C 4.788979 5.656706 6.388803 6.668649 6.161773 24 C 4.881475 5.633249 6.062107 6.221280 5.788943 25 C 6.133622 6.713250 6.954191 7.133625 6.847709 26 C 7.192492 7.748795 8.099803 8.398709 8.144026 27 C 8.398752 8.854406 9.072002 9.367104 9.201452 28 C 8.691125 9.058908 9.053542 9.246713 9.154665 29 C 7.844283 8.196950 8.049618 8.119190 8.028285 30 C 6.538608 6.990705 6.940338 6.985971 6.796465 31 C 10.052797 10.349795 10.260901 10.456562 10.431948 32 H 5.707277 6.396412 7.105463 6.703203 5.843625 33 H 5.499304 6.099168 5.993819 4.899187 3.900109 34 H 1.081341 2.107253 3.397015 3.836311 3.427508 35 H 3.303204 2.189372 1.088201 2.158217 3.323866 36 H 3.480508 4.387566 4.376979 3.700236 2.720754 37 H 5.620602 6.437067 7.257043 7.639045 7.172961 38 H 7.232925 7.853123 8.386883 8.761632 8.454678 39 H 9.252310 9.702833 9.991361 10.350662 10.192278 40 H 8.343410 8.616026 8.291128 8.269864 8.245892 41 H 5.998887 6.436925 6.242952 6.143993 5.941659 42 H 4.295638 5.226570 5.241828 4.225628 2.928671 43 H 4.685115 5.877657 6.282936 5.519403 4.196125 21 22 23 24 25 21 C 0.000000 22 C 1.477073 0.000000 23 C 3.889301 2.423926 0.000000 24 C 3.614456 2.219505 1.365055 0.000000 25 C 4.861818 3.587525 2.540080 1.474534 0.000000 26 C 6.101421 4.727603 3.027534 2.508233 1.398955 27 C 7.280594 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509850 4.953687 3.761356 2.419432 30 C 5.114795 4.125739 3.772325 2.483433 1.398198 31 C 8.819983 7.723162 6.625725 5.704825 4.230439 32 H 6.346459 7.349426 9.047318 9.483745 10.918716 33 H 5.014483 6.460440 8.787103 8.611555 9.788041 34 H 2.965855 3.099609 4.347820 4.738479 6.080095 35 H 4.882075 5.318206 6.780140 6.366871 7.077207 36 H 1.084846 2.122315 4.471731 3.899893 4.927745 37 H 4.931526 3.482425 1.079472 2.207471 2.944402 38 H 6.306636 4.853570 2.728391 2.737251 2.159563 39 H 8.227492 6.870789 5.070038 4.651817 3.402507 40 H 6.926182 6.141512 5.894714 4.628747 3.402129 41 H 4.449033 3.719560 4.034855 2.670156 2.141784 42 H 2.762316 4.151342 6.480837 6.206922 7.346637 43 H 3.051539 4.062909 6.029332 6.066418 7.330807 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781389 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717997 2.453081 1.434282 2.453908 3.719632 32 H 11.931969 13.254924 13.654640 12.787384 11.411856 33 H 11.073957 12.193871 12.177044 11.026353 9.779130 34 H 6.997185 8.275359 8.737788 8.029910 6.705447 35 H 8.162043 9.020624 8.931241 7.955798 6.972188 36 H 6.257568 7.314522 7.289802 6.190092 4.902504 37 H 2.915355 4.251228 5.292358 5.314227 4.314692 38 H 1.083926 2.129310 3.382717 3.865241 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624335 9.729942 9.737921 8.631976 7.368868 43 H 8.451800 9.652921 9.877469 8.943528 7.634835 31 32 33 34 35 31 C 0.000000 32 H 15.066860 0.000000 33 H 13.464054 4.163096 0.000000 34 H 10.130218 5.620923 6.059333 0.000000 35 H 10.053552 8.144734 6.989179 4.186854 0.000000 36 H 8.603525 6.919798 4.897463 3.974541 5.127164 37 H 6.632547 9.730297 9.760074 5.053152 7.592936 38 H 4.580538 11.775569 11.293659 6.877956 8.504138 39 H 2.671744 14.059968 13.175737 9.049454 9.917554 40 H 2.673083 13.269096 11.201524 8.647805 8.139761 41 H 4.596757 10.792075 8.889422 6.311559 6.322178 42 H 11.039112 5.196733 2.577363 4.781785 6.217927 43 H 11.230207 4.791372 3.556548 4.774096 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621734 2.248046 0.000000 39 H 8.318577 4.700131 2.453234 0.000000 40 H 6.499431 6.335962 4.949131 4.294179 0.000000 41 H 4.083125 4.785247 4.287364 4.948671 2.478736 42 H 2.504240 7.485119 8.874421 10.706425 8.879183 43 H 3.185296 6.905717 8.515543 10.536068 9.359222 41 42 43 41 H 0.000000 42 H 6.531292 0.000000 43 H 6.982061 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185748 0.0636832 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3577122956 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000054 -0.000043 0.000029 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1769 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2683 1791. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 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 -0.000000826 0.000000176 -0.000000309 2 9 0.000000572 0.000001458 -0.000000169 3 9 0.000001178 -0.000000226 0.000000266 4 8 -0.000000627 -0.000000186 -0.000000400 5 1 -0.000000378 -0.000000058 0.000000128 6 7 0.000000569 -0.000000286 0.000000242 7 7 -0.000000078 -0.000000467 -0.000000095 8 7 0.000000345 -0.000000592 0.000000155 9 7 0.000000030 -0.000000280 -0.000000279 10 7 -0.000000113 -0.000000005 -0.000000021 11 6 -0.000000182 -0.000000581 0.000000386 12 6 0.000000236 -0.000000526 0.000000216 13 6 0.000000039 -0.000000708 0.000000090 14 6 -0.000000021 -0.000000149 0.000000268 15 6 0.000000499 0.000000008 -0.000000154 16 6 -0.000000003 0.000000690 -0.000000149 17 6 0.000000246 0.000001067 -0.000000200 18 6 0.000001061 0.000000701 0.000000214 19 6 0.000001038 0.000000681 0.000000114 20 6 0.000000466 0.000000031 0.000000338 21 6 0.000000063 -0.000000366 0.000000513 22 6 -0.000000159 0.000000130 -0.000000041 23 6 -0.000000850 0.000000146 -0.000000367 24 6 -0.000000475 0.000000165 -0.000000086 25 6 -0.000000392 0.000000066 -0.000000068 26 6 -0.000000731 0.000000187 -0.000000339 27 6 -0.000000666 0.000000127 -0.000000179 28 6 -0.000000290 -0.000000050 -0.000000007 29 6 0.000000126 0.000000016 -0.000000018 30 6 0.000000020 -0.000000166 -0.000000005 31 6 -0.000000160 0.000000109 -0.000000056 32 1 -0.000000218 -0.000000181 -0.000000105 33 1 0.000000804 -0.000000803 0.000000466 34 1 -0.000000160 0.000000598 -0.000000266 35 1 0.000001190 0.000001111 0.000000025 36 1 0.000000162 -0.000000405 0.000000126 37 1 -0.000001203 0.000000267 -0.000000370 38 1 -0.000001042 0.000000269 -0.000000365 39 1 -0.000000906 0.000000270 -0.000000331 40 1 0.000000389 -0.000000206 0.000000166 41 1 0.000000240 -0.000000197 0.000000119 42 1 0.000000520 -0.000000803 0.000000369 43 1 -0.000000312 -0.000001031 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001458 RMS 0.000000470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000068 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 24 107 DE= 1.96D-11 DEPred=-3.10D-11 R=-6.32D-01 Trust test=-6.32D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00074 0.00298 0.00337 0.00722 0.01101 Eigenvalues --- 0.01327 0.01566 0.01610 0.01667 0.01834 Eigenvalues --- 0.01912 0.01992 0.02007 0.02108 0.02114 Eigenvalues --- 0.02143 0.02172 0.02202 0.02222 0.02233 Eigenvalues --- 0.02239 0.02247 0.02343 0.02404 0.02497 Eigenvalues --- 0.02514 0.02544 0.02600 0.02625 0.02853 Eigenvalues --- 0.03200 0.03885 0.04273 0.05214 0.05712 Eigenvalues --- 0.05881 0.05896 0.06578 0.06688 0.07480 Eigenvalues --- 0.08361 0.08591 0.09292 0.10593 0.12288 Eigenvalues --- 0.13102 0.14083 0.15761 0.15865 0.15994 Eigenvalues --- 0.16001 0.16005 0.16012 0.16033 0.16103 Eigenvalues --- 0.16791 0.17887 0.19040 0.19813 0.21066 Eigenvalues --- 0.21976 0.22505 0.22812 0.22924 0.23837 Eigenvalues --- 0.23956 0.24284 0.24349 0.24602 0.25004 Eigenvalues --- 0.25198 0.25854 0.26082 0.26986 0.28301 Eigenvalues --- 0.29055 0.29644 0.30776 0.31794 0.32744 Eigenvalues --- 0.33183 0.33932 0.34379 0.35033 0.35124 Eigenvalues --- 0.35248 0.35350 0.35385 0.35459 0.35470 Eigenvalues --- 0.35511 0.35627 0.35664 0.35786 0.35898 Eigenvalues --- 0.36149 0.36307 0.36585 0.41668 0.42434 Eigenvalues --- 0.42801 0.43437 0.44792 0.46140 0.46821 Eigenvalues --- 0.46996 0.48444 0.48795 0.49296 0.49763 Eigenvalues --- 0.50827 0.51540 0.51686 0.53456 0.54493 Eigenvalues --- 0.54710 0.56283 0.57393 0.59179 0.60643 Eigenvalues --- 0.64919 0.67918 1.31714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-6.92184603D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61717 0.38283 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 -0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 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-0.00000 0.00000 -0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.460285D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681367 5.296136 7.291138 2 9 0 -1.137532 7.905021 3.756139 3 9 0 3.818362 9.714340 3.895159 4 8 0 3.133396 5.687221 4.876694 5 1 0 3.391153 5.429055 3.965716 6 7 0 5.358891 7.366257 0.981251 7 7 0 4.540816 5.973081 2.545047 8 7 0 5.011684 7.104858 3.122681 9 7 0 2.004546 7.550154 8.468184 10 7 0 -0.402235 9.353913 15.460036 11 6 0 4.769152 6.181531 1.262317 12 6 0 5.489051 7.920796 2.171433 13 6 0 4.924411 7.275535 4.563122 14 6 0 3.515675 7.001727 5.052188 15 6 0 2.372613 8.051833 4.905973 16 6 0 1.032754 7.532439 4.538636 17 6 0 0.076644 8.366359 4.096376 18 6 0 0.271834 9.798998 4.214818 19 6 0 1.548650 10.216412 4.189294 20 6 0 2.585985 9.405632 4.365750 21 6 0 3.013393 7.630611 6.283465 22 6 0 2.262691 6.939592 7.351493 23 6 0 1.047638 5.496003 8.873042 24 6 0 1.313245 6.747719 9.348475 25 6 0 0.937736 7.291094 10.666802 26 6 0 0.270466 6.511196 11.617373 27 6 0 -0.076393 7.036772 12.849104 28 6 0 0.242488 8.363436 13.153811 29 6 0 0.909750 9.151778 12.212998 30 6 0 1.251837 8.616335 10.983081 31 6 0 -0.114383 8.912072 14.430058 32 1 0 4.500593 5.453273 0.510676 33 1 0 5.907913 8.892248 2.387981 34 1 0 0.829462 6.475479 4.642594 35 1 0 -0.577656 10.416235 4.500417 36 1 0 3.614107 8.436804 6.691002 37 1 0 0.524772 4.685890 9.358417 38 1 0 0.017892 5.479849 11.399599 39 1 0 -0.593077 6.424996 13.579454 40 1 0 1.156643 10.180301 12.449790 41 1 0 1.768577 9.220223 10.247991 42 1 0 5.254250 8.281119 4.805016 43 1 0 5.585838 6.551676 5.046408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220027 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844447 4.941165 4.201223 0.000000 5 H 3.741586 5.165590 4.307105 0.981309 0.000000 6 N 7.591064 7.084757 4.046922 4.790247 4.065929 7 N 5.582122 6.119050 4.042494 2.738452 1.906828 8 N 5.633695 6.233328 2.971554 2.934999 2.478940 9 N 2.563294 5.674676 5.374587 4.200431 5.166619 10 N 9.356166 11.816140 12.316239 11.745317 12.724531 11 C 6.831180 6.639163 4.507394 3.997969 3.126255 12 C 6.899179 6.813453 2.996536 4.225683 3.718790 13 C 4.677331 6.147733 2.759943 2.414291 2.473310 14 C 3.359557 4.914063 2.964558 1.380167 1.915522 15 C 3.709541 3.696591 2.424019 2.484158 2.966559 16 C 3.605276 2.336933 3.596438 2.816348 3.211621 17 C 4.712527 1.342690 3.982210 4.138891 4.430666 18 C 5.632610 2.404963 3.561912 5.053052 5.374812 19 C 5.817918 3.570116 2.343115 4.847424 5.134549 20 C 5.124859 4.060546 1.354810 3.793060 4.076946 21 C 2.870447 4.867530 3.270155 2.402118 3.218930 22 C 1.744284 5.041838 4.697402 2.907093 3.875387 23 C 1.715803 6.063088 7.088766 4.511957 5.438602 24 C 2.544649 6.214489 6.694409 4.943119 5.918670 25 C 3.990984 7.241609 7.747599 6.396772 7.375025 26 C 4.709917 8.107047 9.081867 7.369672 8.334121 27 C 6.083627 9.195753 10.124802 8.699618 9.670739 28 C 6.771235 9.509512 10.016709 9.166795 10.146219 29 C 6.299688 8.790007 8.829663 8.412438 9.382626 30 C 4.983840 7.644851 7.617828 7.029078 7.998677 31 C 8.201456 10.770029 11.273607 10.593134 11.572494 32 H 7.344888 6.952161 5.484236 4.581055 3.628876 33 H 7.405178 7.244637 2.704374 4.915672 4.562570 34 H 3.021817 2.588137 4.470168 2.446276 2.848759 35 H 6.253537 2.678359 4.492657 6.023045 6.396039 36 H 3.736233 5.610194 3.080675 3.329115 4.064904 37 H 2.446171 6.671699 8.122822 5.281423 6.152207 38 H 4.436254 8.101786 9.417596 7.231712 8.163582 39 H 6.781618 9.949092 11.138499 9.495734 10.454183 40 H 7.123348 9.274680 8.971264 9.024805 9.977318 41 H 4.914167 7.233212 6.693598 6.572341 7.514831 42 H 5.277918 6.488179 2.223451 3.351338 3.508536 43 H 4.675477 6.978541 3.801551 2.605869 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206071 6.633503 6.149436 0.000000 10 N 15.709124 14.235896 13.659396 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439640 12 C 1.319465 2.198255 1.341084 7.206123 14.606439 13 C 3.609266 2.432315 1.453140 4.883700 12.305915 14 C 4.483621 2.897374 2.443701 3.775356 11.366887 15 C 4.979087 3.820508 3.322888 3.616144 10.990153 16 C 5.603398 4.325794 4.244954 4.047967 11.164853 17 C 6.213401 5.297475 5.185951 4.847236 11.416539 18 C 6.500179 5.970760 5.560335 5.113777 11.274192 19 C 5.738716 5.446325 4.776194 5.062181 11.470811 20 C 4.827307 4.349566 3.566902 4.539915 11.489792 21 C 5.803854 4.365340 3.776259 2.407746 9.942120 22 C 7.095666 5.406099 5.046495 1.298624 8.870133 23 C 9.185049 7.243854 7.167198 2.301982 7.770077 24 C 9.314519 7.569934 7.250276 1.377212 6.861947 25 C 10.647167 8.982330 8.575867 2.457462 5.387563 26 C 11.821603 10.041542 9.746352 3.742174 4.826969 27 C 13.057442 11.341236 10.977088 4.877123 3.506036 28 C 13.241720 11.693386 11.178229 5.071625 2.591407 29 C 12.212087 10.805462 10.180844 4.217512 3.507909 30 C 10.884263 9.434224 8.843466 2.833377 4.829400 31 C 14.601940 13.098168 12.545889 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599365 16.209136 33 H 2.146849 3.227252 2.130205 7.348902 14.522732 34 H 5.891913 4.292581 4.494133 4.143777 11.261418 35 H 7.545162 7.054349 6.641091 5.534018 11.012382 36 H 6.065608 4.910974 4.057119 2.556405 9.688553 37 H 10.036433 8.012957 8.054079 3.344586 7.738187 38 H 11.858616 9.955059 9.802345 4.101969 5.627791 39 H 13.965193 12.178638 11.883588 5.842835 3.485909 40 H 12.534158 11.280835 10.550575 4.846628 3.489212 41 H 10.109402 8.807076 8.109411 2.452045 5.647629 42 H 3.933078 3.308094 2.067046 4.951129 12.110994 43 H 4.152174 2.771940 2.082400 5.052837 12.335040 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610768 1.516144 0.000000 15 C 4.745277 4.148140 2.689211 1.559068 0.000000 16 C 5.149747 5.060934 3.900204 2.590422 1.483216 17 C 5.901271 5.761778 4.990851 3.821353 2.454760 18 C 6.482993 5.909519 5.304305 4.364449 2.818431 19 C 5.934568 4.986820 4.492690 3.866261 2.424448 20 C 4.979191 3.930338 3.169306 2.667260 1.473139 21 C 5.513116 4.808523 2.595698 1.470995 1.576551 22 C 6.628352 6.181033 3.869447 2.619281 2.688816 23 C 8.499574 8.397460 6.063952 4.791382 4.901578 24 C 8.811912 8.385904 6.018198 4.834594 4.749610 25 C 10.215440 9.658276 7.290318 6.184933 5.985378 26 C 11.294868 10.883307 8.485628 7.339868 7.199686 27 C 12.588263 12.073455 9.681040 8.584642 8.373847 28 C 12.909648 12.179284 9.843976 8.843319 8.524163 29 C 11.984772 11.104878 8.840723 7.917750 7.532759 30 C 10.620406 9.802188 7.516742 6.550375 6.205324 31 C 14.307136 13.514990 11.199291 10.235779 9.880959 32 H 1.080485 3.134299 4.463471 4.898275 5.531676 33 H 3.148315 1.079842 2.883102 4.049058 4.420965 34 H 5.199407 5.468760 4.173129 2.767750 2.221615 35 H 7.550256 6.961057 6.335666 5.358981 3.802494 36 H 5.990910 4.920181 2.755597 2.180562 2.208130 37 H 9.262750 9.314581 7.004137 5.731685 5.879485 38 H 11.217455 11.002310 8.604407 7.405419 7.370685 39 H 13.435946 13.014324 10.604732 9.483076 9.309737 40 H 12.417726 11.380674 9.210498 8.390047 7.932095 41 H 9.948841 8.986725 6.786666 5.913582 5.501559 42 H 4.146602 2.668468 1.085590 2.172690 2.892507 43 H 3.888872 3.185802 1.093172 2.118527 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734860 4.061693 3.635573 2.647830 22 C 3.126720 4.172560 4.688117 4.609437 3.885940 23 C 4.788984 5.656705 6.388794 6.668642 6.161768 24 C 4.881496 5.633269 6.062118 6.221286 5.788947 25 C 6.133653 6.713283 6.954215 7.133640 6.847719 26 C 7.192534 7.748845 8.099844 8.398735 8.144042 27 C 8.398796 8.854460 9.072048 9.367134 9.201469 28 C 8.691163 9.058953 9.053579 9.246737 9.154679 29 C 7.844311 8.196981 8.049640 8.119203 8.028293 30 C 6.538631 6.990728 6.940352 6.985978 6.796470 31 C 10.052837 10.349844 10.260942 10.456588 10.431964 32 H 5.707302 6.396455 7.105518 6.703259 5.843668 33 H 5.499234 6.099088 5.993740 4.899113 3.900043 34 H 1.081341 2.107253 3.397016 3.836312 3.427507 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387561 4.376968 3.700225 2.720746 37 H 5.620603 6.437060 7.257028 7.639034 7.172955 38 H 7.232972 7.853181 8.386931 8.761664 8.454697 39 H 9.252359 9.702896 9.991415 10.350698 10.192299 40 H 8.343433 8.616049 8.291142 8.269871 8.245897 41 H 5.998898 6.436931 6.242948 6.143987 5.941657 42 H 4.295638 5.226571 5.241828 4.225630 2.928672 43 H 4.685115 5.877658 6.282936 5.519405 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796157 29 C 6.472914 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346467 7.349429 9.047314 9.483747 10.918719 33 H 5.014456 6.460414 8.787080 8.611530 9.788015 34 H 2.965862 3.099626 4.347835 4.738510 6.080135 35 H 4.882068 5.318200 6.780127 6.366882 7.077233 36 H 1.084846 2.122314 4.471730 3.899889 4.927738 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853570 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926182 6.141512 5.894714 4.628747 3.402129 41 H 4.449034 3.719561 4.034855 2.670156 2.141784 42 H 2.762320 4.151344 6.480841 6.206919 7.346631 43 H 3.051538 4.062905 6.029331 6.066404 7.330786 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931969 13.254926 13.654645 12.787392 11.411864 33 H 11.073929 12.193843 12.177018 11.026329 9.779106 34 H 6.997235 8.275411 8.737833 8.029946 6.705479 35 H 8.162090 9.020677 8.931285 7.955823 6.972203 36 H 6.257558 7.314512 7.289793 6.190086 4.902498 37 H 2.915355 4.251228 5.292357 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624323 9.729928 9.737910 8.631970 7.368865 43 H 8.451769 9.652887 9.877441 8.943508 7.634819 31 32 33 34 35 31 C 0.000000 32 H 15.066866 0.000000 33 H 13.464028 4.163096 0.000000 34 H 10.130265 5.620929 6.059267 0.000000 35 H 10.053601 8.144791 6.989100 4.186854 0.000000 36 H 8.603516 6.919808 4.897445 3.974546 5.127152 37 H 6.632546 9.730290 9.760053 5.053163 7.592915 38 H 4.580538 11.775565 11.293630 6.878012 8.504193 39 H 2.671744 14.059967 13.175708 9.049511 9.917618 40 H 2.673083 13.269108 11.201502 8.647836 8.139778 41 H 4.596757 10.792086 8.889400 6.311579 6.322172 42 H 11.039101 5.196736 2.577366 4.781784 6.217928 43 H 11.230176 4.791358 3.556578 4.774095 7.295312 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621724 2.248048 0.000000 39 H 8.318566 4.700131 2.453234 0.000000 40 H 6.499427 6.335961 4.949131 4.294179 0.000000 41 H 4.083123 4.785245 4.287364 4.948671 2.478736 42 H 2.504247 7.485125 8.874406 10.706409 8.879180 43 H 3.185298 6.905720 8.515507 10.536029 9.359207 41 42 43 41 H 0.000000 42 H 6.531295 0.000000 43 H 6.982055 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185735 0.0636831 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571394888 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000067 0.000044 -0.000030 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1758. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2110 1826. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1758. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2478 2421. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 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 -0.000000773 0.000000130 -0.000000244 2 9 0.000000323 0.000001374 -0.000000247 3 9 0.000000888 -0.000000258 0.000000369 4 8 -0.000000406 -0.000000137 -0.000000190 5 1 -0.000000503 -0.000000122 -0.000000043 6 7 0.000000457 -0.000000505 0.000000231 7 7 -0.000000270 -0.000000303 0.000000066 8 7 0.000000136 -0.000000633 0.000000037 9 7 -0.000000184 -0.000000080 -0.000000041 10 7 -0.000000092 -0.000000011 -0.000000094 11 6 0.000000007 -0.000000339 0.000000053 12 6 0.000000514 -0.000000637 0.000000425 13 6 0.000000103 -0.000000646 0.000000254 14 6 -0.000000019 -0.000000437 0.000000138 15 6 0.000000234 0.000000252 0.000000258 16 6 0.000000179 0.000000573 -0.000000130 17 6 0.000000545 0.000001045 -0.000000106 18 6 0.000000964 0.000000907 0.000000077 19 6 0.000001024 0.000000405 0.000000171 20 6 0.000000913 0.000000199 0.000000125 21 6 0.000000089 -0.000000181 -0.000000040 22 6 -0.000000266 -0.000000125 -0.000000057 23 6 -0.000000822 0.000000202 -0.000000259 24 6 -0.000000490 0.000000030 -0.000000183 25 6 -0.000000384 0.000000069 -0.000000142 26 6 -0.000000743 0.000000151 -0.000000264 27 6 -0.000000673 0.000000151 -0.000000223 28 6 -0.000000252 0.000000010 -0.000000082 29 6 0.000000097 -0.000000067 0.000000065 30 6 0.000000022 -0.000000125 -0.000000010 31 6 -0.000000186 0.000000101 0.000000048 32 1 -0.000000224 -0.000000165 -0.000000040 33 1 0.000000808 -0.000000845 0.000000415 34 1 -0.000000206 0.000000661 -0.000000208 35 1 0.000001159 0.000001156 0.000000055 36 1 0.000000298 -0.000000478 0.000000196 37 1 -0.000001163 0.000000299 -0.000000425 38 1 -0.000001079 0.000000283 -0.000000391 39 1 -0.000000944 0.000000273 -0.000000338 40 1 0.000000426 -0.000000202 0.000000174 41 1 0.000000286 -0.000000197 0.000000128 42 1 0.000000417 -0.000000819 0.000000318 43 1 -0.000000209 -0.000000961 0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001374 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000033 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 24 108 DE= 1.18D-11 DEPred=-3.46D-11 R=-3.42D-01 Trust test=-3.42D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00067 0.00258 0.00306 0.00735 0.01088 Eigenvalues --- 0.01342 0.01569 0.01615 0.01672 0.01835 Eigenvalues --- 0.01914 0.01994 0.01997 0.02112 0.02114 Eigenvalues --- 0.02144 0.02172 0.02203 0.02220 0.02233 Eigenvalues --- 0.02239 0.02247 0.02324 0.02414 0.02494 Eigenvalues --- 0.02514 0.02544 0.02599 0.02626 0.02844 Eigenvalues --- 0.03206 0.03870 0.04322 0.05230 0.05715 Eigenvalues --- 0.05885 0.05901 0.06592 0.06685 0.07492 Eigenvalues --- 0.08413 0.08709 0.09300 0.10683 0.12323 Eigenvalues --- 0.13131 0.14516 0.15774 0.15898 0.15994 Eigenvalues --- 0.16002 0.16005 0.16013 0.16035 0.16110 Eigenvalues --- 0.16844 0.17879 0.19016 0.19844 0.21053 Eigenvalues --- 0.22002 0.22547 0.22792 0.22953 0.23881 Eigenvalues --- 0.24008 0.24293 0.24401 0.24592 0.25005 Eigenvalues --- 0.25204 0.25897 0.26155 0.27017 0.28319 Eigenvalues --- 0.29224 0.29672 0.30854 0.31802 0.32744 Eigenvalues --- 0.33223 0.34014 0.34383 0.35037 0.35122 Eigenvalues --- 0.35310 0.35359 0.35386 0.35455 0.35471 Eigenvalues --- 0.35524 0.35633 0.35674 0.35791 0.35900 Eigenvalues --- 0.36151 0.36306 0.36624 0.41805 0.42744 Eigenvalues --- 0.43437 0.43765 0.45113 0.46143 0.46848 Eigenvalues --- 0.47022 0.48444 0.48908 0.49431 0.49787 Eigenvalues --- 0.50777 0.51599 0.51716 0.53536 0.54577 Eigenvalues --- 0.54725 0.56316 0.57495 0.59199 0.60744 Eigenvalues --- 0.64928 0.68150 1.32756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.63630674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72947 0.27053 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 0.00000 -0.00000 2.60814 R7 2.55663 0.00000 -0.00000 0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 -0.00000 0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 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-0.00000 D110 3.14110 0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.156468D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681386 5.296130 7.291146 2 9 0 -1.137532 7.905018 3.756148 3 9 0 3.818363 9.714337 3.895158 4 8 0 3.133397 5.687219 4.876694 5 1 0 3.391145 5.429057 3.965713 6 7 0 5.358895 7.366260 0.981248 7 7 0 4.540795 5.973092 2.545039 8 7 0 5.011679 7.104860 3.122677 9 7 0 2.004547 7.550154 8.468184 10 7 0 -0.402251 9.353918 15.460030 11 6 0 4.769137 6.181542 1.262310 12 6 0 5.489062 7.920792 2.171433 13 6 0 4.924411 7.275533 4.563119 14 6 0 3.515676 7.001725 5.052188 15 6 0 2.372614 8.051832 4.905977 16 6 0 1.032754 7.532438 4.538643 17 6 0 0.076644 8.366358 4.096382 18 6 0 0.271834 9.798996 4.214820 19 6 0 1.548651 10.216410 4.189293 20 6 0 2.585986 9.405630 4.365751 21 6 0 3.013398 7.630609 6.283467 22 6 0 2.262698 6.939590 7.351495 23 6 0 1.047654 5.495997 8.873049 24 6 0 1.313251 6.747717 9.348477 25 6 0 0.937737 7.291094 10.666803 26 6 0 0.270463 6.511197 11.617372 27 6 0 -0.076400 7.036774 12.849101 28 6 0 0.242481 8.363438 13.153807 29 6 0 0.909747 9.151780 12.212996 30 6 0 1.251839 8.616335 10.983082 31 6 0 -0.114395 8.912076 14.430053 32 1 0 4.500566 5.453292 0.510666 33 1 0 5.907939 8.892237 2.387984 34 1 0 0.829462 6.475479 4.642604 35 1 0 -0.577654 10.416235 4.500419 36 1 0 3.614113 8.436802 6.691003 37 1 0 0.524795 4.685882 9.358427 38 1 0 0.017888 5.479851 11.399597 39 1 0 -0.593088 6.425000 13.579449 40 1 0 1.156640 10.180302 12.449788 41 1 0 1.768581 9.220222 10.247993 42 1 0 5.254253 8.281116 4.805014 43 1 0 5.585838 6.551671 5.046401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220039 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844445 4.941163 4.201222 0.000000 5 H 3.741584 5.165580 4.307101 0.981309 0.000000 6 N 7.591069 7.084765 4.046921 4.790252 4.065935 7 N 5.582117 6.119029 4.042480 2.738450 1.906826 8 N 5.633692 6.233325 2.971549 2.935000 2.478942 9 N 2.563294 5.674669 5.374587 4.200431 5.166618 10 N 9.356166 11.816125 12.316239 11.745317 12.724532 11 C 6.831181 6.639151 4.507383 3.997971 3.126258 12 C 6.899182 6.813466 2.996542 4.225689 3.718796 13 C 4.677326 6.147731 2.759942 2.414291 2.473312 14 C 3.359555 4.914062 2.964558 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484158 2.966555 16 C 3.605284 2.336933 3.596439 2.816347 3.211615 17 C 4.712538 1.342690 3.982211 4.138890 4.430658 18 C 5.632621 2.404963 3.561912 5.053051 5.374804 19 C 5.817927 3.570116 2.343115 4.847423 5.134542 20 C 5.124864 4.060547 1.354810 3.793059 4.076941 21 C 2.870447 4.867531 3.270155 2.402118 3.218929 22 C 1.744284 5.041839 4.697402 2.907093 3.875387 23 C 1.715803 6.063094 7.088767 4.511956 5.438601 24 C 2.544649 6.214486 6.694409 4.943119 5.918670 25 C 3.990984 7.241601 7.747599 6.396772 7.375025 26 C 4.709917 8.107036 9.081866 7.369672 8.334120 27 C 6.083627 9.195740 10.124802 8.699618 9.670739 28 C 6.771235 9.509500 10.016709 9.166796 10.146219 29 C 6.299688 8.789997 8.829663 8.412438 9.382626 30 C 4.983840 7.644844 7.617829 7.029079 7.998677 31 C 8.201456 10.770015 11.273607 10.593135 11.572494 32 H 7.344889 6.952141 5.484222 4.581056 3.628878 33 H 7.405183 7.244663 2.704395 4.915679 4.562576 34 H 3.021823 2.588137 4.470169 2.446276 2.848754 35 H 6.253551 2.678360 4.492657 6.023045 6.396031 36 H 3.736232 5.610196 3.080676 3.329115 4.064904 37 H 2.446171 6.671709 8.122823 5.281421 6.152205 38 H 4.436254 8.101774 9.417595 7.231712 8.163582 39 H 6.781618 9.949077 11.138498 9.495734 10.454183 40 H 7.123348 9.274671 8.971265 9.024806 9.977318 41 H 4.914167 7.233208 6.693599 6.572342 7.514830 42 H 5.277913 6.488180 2.223453 3.351338 3.508537 43 H 4.675469 6.978539 3.801551 2.605867 2.691622 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206075 6.633500 6.149437 0.000000 10 N 15.709128 14.235894 13.659399 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206128 14.606445 13 C 3.609266 2.432316 1.453140 4.883703 12.305921 14 C 4.483625 2.897370 2.443701 3.775356 11.366888 15 C 4.979094 3.820497 3.322888 3.616140 10.990147 16 C 5.603407 4.325780 4.244953 4.047960 11.164843 17 C 6.213407 5.297455 5.185948 4.847231 11.416528 18 C 6.500183 5.970740 5.560331 5.113775 11.274184 19 C 5.738717 5.446306 4.776189 5.062180 11.470807 20 C 4.827309 4.349550 3.566899 4.539914 11.489789 21 C 5.803857 4.365335 3.776259 2.407746 9.942121 22 C 7.095670 5.406095 5.046495 1.298624 8.870134 23 C 9.185053 7.243851 7.167197 2.301982 7.770077 24 C 9.314523 7.569931 7.250276 1.377212 6.861947 25 C 10.647171 8.982327 8.575868 2.457462 5.387564 26 C 11.821607 10.041540 9.746354 3.742174 4.826969 27 C 13.057447 11.341235 10.977090 4.877123 3.506036 28 C 13.241724 11.693384 11.178231 5.071625 2.591407 29 C 12.212090 10.805460 10.180846 4.217512 3.507909 30 C 10.884267 9.434221 8.843467 2.833377 4.829400 31 C 14.601944 13.098167 12.545892 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599362 16.209133 33 H 2.146849 3.227252 2.130205 7.348910 14.522742 34 H 5.891925 4.292571 4.494134 4.143767 11.261404 35 H 7.545165 7.054328 6.641086 5.534017 11.012373 36 H 6.065609 4.910969 4.057118 2.556407 9.688556 37 H 10.036437 8.012954 8.054077 3.344586 7.738187 38 H 11.858621 9.955058 9.802347 4.101969 5.627791 39 H 13.965198 12.178637 11.883590 5.842835 3.485909 40 H 12.534161 11.280833 10.550577 4.846628 3.489213 41 H 10.109405 8.807072 8.109412 2.452045 5.647629 42 H 3.933077 3.308093 2.067046 4.951131 12.110999 43 H 4.152171 2.771946 2.082400 5.052841 12.335050 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610774 1.516144 0.000000 15 C 4.745273 4.148150 2.689212 1.559068 0.000000 16 C 5.149741 5.060947 3.900204 2.590422 1.483216 17 C 5.901260 5.761790 4.990850 3.821352 2.454761 18 C 6.482979 5.909530 5.304304 4.364450 2.818431 19 C 5.934553 4.986829 4.492690 3.866261 2.424448 20 C 4.979181 3.930347 3.169305 2.667261 1.473139 21 C 5.513115 4.808528 2.595698 1.470995 1.576550 22 C 6.628352 6.181038 3.869446 2.619280 2.688815 23 C 8.499574 8.397464 6.063950 4.791381 4.901579 24 C 8.811912 8.385908 6.018199 4.834593 4.749608 25 C 10.215440 9.658281 7.290320 6.184933 5.985374 26 C 11.294868 10.883313 8.485631 7.339868 7.199682 27 C 12.588263 12.073460 9.681044 8.584642 8.373842 28 C 12.909648 12.179290 9.843980 8.843320 8.524158 29 C 11.984771 11.104884 8.840727 7.917750 7.532754 30 C 10.620405 9.802193 7.516745 6.550376 6.205320 31 C 14.307136 13.514996 11.199295 10.235780 9.880954 32 H 1.080485 3.134299 4.463472 4.898273 5.531668 33 H 3.148315 1.079842 2.883101 4.049067 4.420983 34 H 5.199406 5.468774 4.173129 2.767750 2.221615 35 H 7.550241 6.961067 6.335665 5.358981 3.802494 36 H 5.990909 4.920184 2.755597 2.180561 2.208130 37 H 9.262751 9.314584 7.004134 5.731683 5.879487 38 H 11.217456 11.002316 8.604410 7.405418 7.370680 39 H 13.435947 13.014330 10.604736 9.483077 9.309731 40 H 12.417725 11.380679 9.210502 8.390047 7.932091 41 H 9.948840 8.986730 6.786668 5.913582 5.501556 42 H 4.146601 2.668468 1.085590 2.172690 2.892508 43 H 3.888875 3.185797 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635576 2.647832 22 C 3.126718 4.172561 4.688121 4.609440 3.885941 23 C 4.788986 5.656711 6.388803 6.668648 6.161772 24 C 4.881492 5.633267 6.062119 6.221288 5.788947 25 C 6.133646 6.713278 6.954213 7.133640 6.847718 26 C 7.192525 7.748837 8.099839 8.398733 8.144040 27 C 8.398786 8.854451 9.072042 9.367131 9.201467 28 C 8.691153 9.058944 9.053573 9.246734 9.154677 29 C 7.844303 8.196973 8.049636 8.119202 8.028292 30 C 6.538625 6.990722 6.940350 6.985979 6.796469 31 C 10.052827 10.349833 10.260935 10.456585 10.431961 32 H 5.707291 6.396437 7.105496 6.703238 5.843653 33 H 5.499256 6.099113 5.993765 4.899137 3.900065 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376972 3.700229 2.720748 37 H 5.620607 6.437069 7.257039 7.639042 7.172959 38 H 7.232963 7.853173 8.386926 8.761661 8.454694 39 H 9.252349 9.702885 9.991408 10.350694 10.192296 40 H 8.343425 8.616042 8.291139 8.269870 8.245896 41 H 5.998894 6.436929 6.242949 6.143989 5.941657 42 H 4.295639 5.226572 5.241830 4.225632 2.928674 43 H 4.685114 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540080 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509850 4.953686 3.761357 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704826 4.230439 32 H 6.346464 7.349427 9.047314 9.483745 10.918717 33 H 5.014465 6.460423 8.787087 8.611538 9.788024 34 H 2.965860 3.099622 4.347834 4.738502 6.080124 35 H 4.882071 5.318205 6.780137 6.366884 7.077231 36 H 1.084846 2.122314 4.471730 3.899890 4.927740 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306634 4.853570 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141512 5.894714 4.628747 3.402129 41 H 4.449034 3.719561 4.034855 2.670156 2.141784 42 H 2.762320 4.151344 6.480838 6.206920 7.346633 43 H 3.051539 4.062905 6.029328 6.066406 7.330791 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931968 13.254924 13.654643 12.787389 11.411861 33 H 11.073938 12.193852 12.177027 11.026339 9.779115 34 H 6.997223 8.275398 8.737821 8.029935 6.705469 35 H 8.162086 9.020670 8.931278 7.955819 6.972202 36 H 6.257560 7.314515 7.289796 6.190089 4.902501 37 H 2.915355 4.251228 5.292357 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624325 9.729932 9.737914 8.631974 7.368867 43 H 8.451775 9.652895 9.877449 8.943516 7.634826 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464038 4.163096 0.000000 34 H 10.130252 5.620924 6.059288 0.000000 35 H 10.053593 8.144768 6.989125 4.186854 0.000000 36 H 8.603520 6.919805 4.897451 3.974545 5.127156 37 H 6.632546 9.730290 9.760059 5.053163 7.592930 38 H 4.580538 11.775565 11.293638 6.877999 8.504188 39 H 2.671744 14.059966 13.175717 9.049497 9.917610 40 H 2.673083 13.269104 11.201512 8.647825 8.139774 41 H 4.596757 10.792082 8.889409 6.311572 6.322173 42 H 11.039105 5.196736 2.577365 4.781785 6.217930 43 H 11.230186 4.791362 3.556569 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621726 2.248047 0.000000 39 H 8.318569 4.700131 2.453234 0.000000 40 H 6.499429 6.335961 4.949131 4.294179 0.000000 41 H 4.083125 4.785245 4.287364 4.948671 2.478736 42 H 2.504246 7.485121 8.874408 10.706413 8.879184 43 H 3.185299 6.905715 8.515513 10.536038 9.359215 41 42 43 41 H 0.000000 42 H 6.531297 0.000000 43 H 6.982060 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572179398 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000018 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 939. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2765 1324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 939. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2770 1247. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000840 0.000000140 -0.000000295 2 9 0.000000360 0.000001406 -0.000000252 3 9 0.000000985 -0.000000247 0.000000350 4 8 -0.000000482 -0.000000078 -0.000000090 5 1 -0.000000464 -0.000000161 -0.000000143 6 7 0.000000327 -0.000000458 0.000000140 7 7 -0.000000000 -0.000000384 0.000000016 8 7 0.000000084 -0.000000637 0.000000229 9 7 -0.000000086 -0.000000168 -0.000000002 10 7 -0.000000067 -0.000000006 -0.000000092 11 6 -0.000000022 -0.000000369 0.000000155 12 6 0.000000439 -0.000000617 0.000000326 13 6 0.000000070 -0.000000704 0.000000186 14 6 -0.000000019 -0.000000197 0.000000030 15 6 0.000000324 0.000000070 0.000000025 16 6 0.000000173 0.000000639 -0.000000086 17 6 0.000000490 0.000000991 -0.000000066 18 6 0.000000914 0.000000863 0.000000041 19 6 0.000001114 0.000000508 0.000000230 20 6 0.000000796 0.000000052 0.000000239 21 6 0.000000026 -0.000000243 0.000000056 22 6 -0.000000223 -0.000000047 -0.000000035 23 6 -0.000000894 0.000000191 -0.000000296 24 6 -0.000000466 0.000000102 -0.000000107 25 6 -0.000000411 0.000000044 -0.000000113 26 6 -0.000000712 0.000000196 -0.000000324 27 6 -0.000000681 0.000000028 -0.000000268 28 6 -0.000000221 0.000000007 -0.000000148 29 6 0.000000161 -0.000000017 -0.000000058 30 6 0.000000000 -0.000000160 -0.000000008 31 6 -0.000000251 0.000000139 0.000000191 32 1 -0.000000150 -0.000000166 -0.000000013 33 1 0.000000775 -0.000000751 0.000000434 34 1 -0.000000184 0.000000669 -0.000000224 35 1 0.000001153 0.000001143 0.000000058 36 1 0.000000301 -0.000000462 0.000000193 37 1 -0.000001191 0.000000302 -0.000000415 38 1 -0.000001067 0.000000286 -0.000000366 39 1 -0.000000926 0.000000265 -0.000000300 40 1 0.000000409 -0.000000181 0.000000191 41 1 0.000000253 -0.000000185 0.000000131 42 1 0.000000397 -0.000000839 0.000000308 43 1 -0.000000190 -0.000000963 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001406 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000053 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 24 109 DE= -3.73D-11 DEPred=-7.16D-12 R= 5.21D+00 Trust test= 5.21D+00 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00071 0.00269 0.00464 0.00710 0.01087 Eigenvalues --- 0.01337 0.01556 0.01605 0.01674 0.01834 Eigenvalues --- 0.01912 0.01994 0.01996 0.02109 0.02114 Eigenvalues --- 0.02144 0.02172 0.02202 0.02219 0.02233 Eigenvalues --- 0.02236 0.02246 0.02323 0.02410 0.02498 Eigenvalues --- 0.02517 0.02545 0.02595 0.02628 0.02867 Eigenvalues --- 0.03173 0.03867 0.04216 0.05181 0.05710 Eigenvalues --- 0.05881 0.05885 0.06642 0.06677 0.07488 Eigenvalues --- 0.08315 0.08569 0.09287 0.10557 0.12352 Eigenvalues --- 0.13155 0.13966 0.15749 0.15860 0.15994 Eigenvalues --- 0.16001 0.16005 0.16013 0.16032 0.16103 Eigenvalues --- 0.16729 0.17892 0.19008 0.19776 0.21058 Eigenvalues --- 0.21990 0.22402 0.22838 0.22933 0.23847 Eigenvalues --- 0.23948 0.24281 0.24356 0.24596 0.25005 Eigenvalues --- 0.25176 0.25874 0.26027 0.27010 0.28286 Eigenvalues --- 0.28988 0.29627 0.30823 0.31767 0.32745 Eigenvalues --- 0.33182 0.34027 0.34374 0.35011 0.35115 Eigenvalues --- 0.35194 0.35348 0.35386 0.35453 0.35471 Eigenvalues --- 0.35515 0.35628 0.35663 0.35786 0.35897 Eigenvalues --- 0.36145 0.36308 0.36646 0.41725 0.42442 Eigenvalues --- 0.42791 0.43523 0.44640 0.46138 0.46862 Eigenvalues --- 0.47008 0.48445 0.48826 0.49269 0.49719 Eigenvalues --- 0.50820 0.51545 0.51687 0.53513 0.54482 Eigenvalues --- 0.54736 0.56281 0.57398 0.59199 0.60687 Eigenvalues --- 0.64921 0.68090 1.31465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-5.33243270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.06025470D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 -0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 -0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 -0.00000 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R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78647 -0.00000 0.00000 -0.00000 -0.00000 2.78647 R37 2.64364 -0.00000 0.00000 -0.00000 -0.00000 2.64364 R38 2.64221 -0.00000 0.00000 0.00000 0.00000 2.64221 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R41 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R44 2.71040 0.00000 0.00000 0.00000 0.00000 2.71040 R45 2.61604 0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R47 2.04585 -0.00000 0.00000 0.00000 0.00000 2.04585 A1 1.55224 0.00000 0.00000 0.00000 0.00000 1.55224 A2 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A3 1.79634 -0.00000 0.00000 0.00000 0.00000 1.79634 A4 1.79499 0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.90655 -0.00000 0.00000 0.00000 0.00000 1.90655 A6 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A7 2.28238 0.00000 0.00000 0.00000 0.00000 2.28238 A8 1.95571 0.00000 0.00000 0.00000 0.00000 1.95571 A9 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A11 2.12562 -0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 -0.00000 0.00000 -0.00000 -0.00000 1.92730 A13 2.21085 0.00000 0.00000 0.00000 0.00000 2.21085 A14 2.14501 0.00000 0.00000 -0.00000 -0.00000 2.14501 A15 1.93301 -0.00000 0.00000 -0.00000 -0.00000 1.93301 A16 1.88749 0.00000 0.00000 0.00000 0.00000 1.88749 A17 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A18 1.95813 -0.00000 0.00000 -0.00000 -0.00000 1.95813 A19 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A20 1.90818 -0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A22 2.01142 0.00000 0.00000 -0.00000 -0.00000 2.01142 A23 2.00318 -0.00000 0.00000 -0.00000 -0.00000 2.00318 A24 2.12862 -0.00000 0.00000 0.00000 0.00000 2.12862 A25 2.10606 -0.00000 0.00000 0.00000 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-0.00000 -0.00092 D96 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D97 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13839 -0.00000 0.00000 -0.00001 -0.00001 3.13839 D100 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D101 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D103 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D104 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D105 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.057066D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681348 5.296141 7.291131 2 9 0 -1.137525 7.905047 3.756127 3 9 0 3.818379 9.714340 3.895170 4 8 0 3.133386 5.687221 4.876690 5 1 0 3.391146 5.429053 3.965715 6 7 0 5.358888 7.366250 0.981254 7 7 0 4.540820 5.973070 2.545050 8 7 0 5.011684 7.104849 3.122684 9 7 0 2.004544 7.550152 8.468184 10 7 0 -0.402232 9.353908 15.460040 11 6 0 4.769154 6.181521 1.262320 12 6 0 5.489047 7.920788 2.171436 13 6 0 4.924410 7.275525 4.563125 14 6 0 3.515672 7.001724 5.052188 15 6 0 2.372616 8.051838 4.905974 16 6 0 1.032755 7.532453 4.538632 17 6 0 0.076651 8.366379 4.096369 18 6 0 0.271849 9.799016 4.214814 19 6 0 1.548667 10.216423 4.189295 20 6 0 2.585997 9.405637 4.365755 21 6 0 3.013391 7.630608 6.283465 22 6 0 2.262684 6.939592 7.351491 23 6 0 1.047621 5.496007 8.873036 24 6 0 1.313239 6.747719 9.348473 25 6 0 0.937733 7.291092 10.666802 26 6 0 0.270510 6.511178 11.617393 27 6 0 -0.076347 7.036753 12.849124 28 6 0 0.242489 8.363432 13.153812 29 6 0 0.909706 9.151790 12.212980 30 6 0 1.251792 8.616348 10.983063 31 6 0 -0.114380 8.912067 14.430061 32 1 0 4.500597 5.453262 0.510679 33 1 0 5.907905 8.892243 2.387983 34 1 0 0.829457 6.475494 4.642587 35 1 0 -0.577638 10.416257 4.500411 36 1 0 3.614109 8.436797 6.691005 37 1 0 0.524745 4.685898 9.358407 38 1 0 0.017975 5.479818 11.399634 39 1 0 -0.592995 6.424965 13.579490 40 1 0 1.156565 10.180324 12.449758 41 1 0 1.768497 9.220248 10.247959 42 1 0 5.254255 8.281106 4.805020 43 1 0 5.585832 6.551661 5.046411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220028 0.000000 3 F 5.968244 5.277676 0.000000 4 O 2.844447 4.941163 4.201224 0.000000 5 H 3.741587 5.165592 4.307109 0.981309 0.000000 6 N 7.591061 7.084745 4.046925 4.790243 4.065925 7 N 5.582123 6.119056 4.042505 2.738453 1.906828 8 N 5.633694 6.233325 2.971558 2.934998 2.478938 9 N 2.563294 5.674683 5.374585 4.200431 5.166619 10 N 9.356166 11.816151 12.316236 11.745317 12.724532 11 C 6.831179 6.639162 4.507403 3.997967 3.126253 12 C 6.899176 6.813439 2.996535 4.225679 3.718786 13 C 4.677332 6.147731 2.759943 2.414291 2.473309 14 C 3.359557 4.914062 2.964558 1.380167 1.915522 15 C 3.709541 3.696591 2.424019 2.484158 2.966562 16 C 3.605276 2.336933 3.596439 2.816347 3.211625 17 C 4.712527 1.342690 3.982211 4.138890 4.430670 18 C 5.632610 2.404962 3.561912 5.053051 5.374816 19 C 5.817918 3.570116 2.343115 4.847424 5.134553 20 C 5.124858 4.060546 1.354811 3.793060 4.076949 21 C 2.870447 4.867531 3.270153 2.402118 3.218931 22 C 1.744284 5.041842 4.697400 2.907093 3.875388 23 C 1.715803 6.063093 7.088765 4.511957 5.438603 24 C 2.544649 6.214498 6.694407 4.943119 5.918671 25 C 3.990983 7.241621 7.747596 6.396772 7.375025 26 C 4.709917 8.107092 9.081869 7.369670 8.334119 27 C 6.083626 9.195794 10.124804 8.699616 9.670738 28 C 6.771235 9.509524 10.016706 9.166795 10.146219 29 C 6.299687 8.789988 8.829655 8.412440 9.382628 30 C 4.983840 7.644828 7.617820 7.029080 7.998679 31 C 8.201456 10.770040 11.273604 10.593134 11.572495 32 H 7.344888 6.952165 5.484249 4.581054 3.628875 33 H 7.405174 7.244616 2.704363 4.915668 4.562565 34 H 3.021817 2.588137 4.470169 2.446276 2.848763 35 H 6.253537 2.678359 4.492657 6.023045 6.396042 36 H 3.736233 5.610196 3.080671 3.329114 4.064904 37 H 2.446172 6.671702 8.122820 5.281424 6.152208 38 H 4.436253 8.101859 9.417602 7.231708 8.163579 39 H 6.781618 9.949152 11.138504 9.495731 10.454181 40 H 7.123348 9.274641 8.971253 9.024808 9.977321 41 H 4.914167 7.233160 6.693584 6.572345 7.514835 42 H 5.277919 6.488178 2.223449 3.351338 3.508535 43 H 4.675478 6.978540 3.801550 2.605870 2.691617 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206069 6.633505 6.149435 0.000000 10 N 15.709123 14.235898 13.659396 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439641 12 C 1.319465 2.198256 1.341084 7.206120 14.606437 13 C 3.609266 2.432315 1.453140 4.883700 12.305915 14 C 4.483618 2.897378 2.443700 3.775355 11.366887 15 C 4.979084 3.820516 3.322889 3.616145 10.990154 16 C 5.603391 4.325802 4.244953 4.047971 11.164857 17 C 6.213391 5.297483 5.185950 4.847242 11.416547 18 C 6.500172 5.970769 5.560335 5.113783 11.274201 19 C 5.738711 5.446335 4.776195 5.062185 11.470816 20 C 4.827305 4.349576 3.566904 4.539916 11.489793 21 C 5.803852 4.365343 3.776260 2.407746 9.942120 22 C 7.095663 5.406102 5.046495 1.298624 8.870134 23 C 9.185046 7.243855 7.167197 2.301982 7.770077 24 C 9.314516 7.569935 7.250275 1.377211 6.861947 25 C 10.647165 8.982331 8.575866 2.457462 5.387564 26 C 11.821599 10.041539 9.746345 3.742173 4.826969 27 C 13.057439 11.341234 10.977082 4.877123 3.506036 28 C 13.241718 11.693388 11.178228 5.071625 2.591408 29 C 12.212087 10.805467 10.180848 4.217513 3.507909 30 C 10.884263 9.434229 8.843471 2.833378 4.829400 31 C 14.601939 13.098170 12.545889 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599366 16.209138 33 H 2.146849 3.227253 2.130206 7.348896 14.522728 34 H 5.891906 4.292587 4.494131 4.143779 11.261421 35 H 7.545155 7.054358 6.641090 5.534026 11.012394 36 H 6.065607 4.910976 4.057119 2.556404 9.688553 37 H 10.036430 8.012958 8.054079 3.344586 7.738186 38 H 11.858610 9.955053 9.802334 4.101968 5.627792 39 H 13.965189 12.178634 11.883579 5.842834 3.485910 40 H 12.534159 11.280843 10.550583 4.846629 3.489212 41 H 10.109404 8.807084 8.109421 2.452047 5.647629 42 H 3.933078 3.308094 2.067046 4.951129 12.110994 43 H 4.152176 2.771935 2.082399 5.052835 12.335038 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075175 3.610765 1.516144 0.000000 15 C 4.745281 4.148134 2.689212 1.559068 0.000000 16 C 5.149749 5.060925 3.900204 2.590422 1.483215 17 C 5.901273 5.761766 4.990850 3.821353 2.454761 18 C 6.482997 5.909508 5.304305 4.364450 2.818431 19 C 5.934573 4.986811 4.492690 3.866262 2.424448 20 C 4.979197 3.930332 3.169306 2.667261 1.473139 21 C 5.513117 4.808520 2.595698 1.470995 1.576550 22 C 6.628353 6.181030 3.869447 2.619281 2.688816 23 C 8.499573 8.397457 6.063952 4.791382 4.901578 24 C 8.811912 8.385900 6.018197 4.834593 4.749611 25 C 10.215440 9.658272 7.290316 6.184933 5.985380 26 C 11.294866 10.883301 8.485618 7.339865 7.199696 27 C 12.588262 12.073449 9.681032 8.584640 8.373856 28 C 12.909648 12.179281 9.843975 8.843319 8.524164 29 C 11.984773 11.104879 8.840730 7.917751 7.532752 30 C 10.620408 9.802189 7.516751 6.550377 6.205315 31 C 14.307137 13.514988 11.199290 10.235780 9.880960 32 H 1.080485 3.134299 4.463471 4.898276 5.531682 33 H 3.148315 1.079842 2.883102 4.049053 4.420953 34 H 5.199408 5.468752 4.173129 2.767750 2.221615 35 H 7.550259 6.961046 6.335666 5.358981 3.802494 36 H 5.990912 4.920179 2.755597 2.180561 2.208130 37 H 9.262749 9.314578 7.004138 5.731685 5.879485 38 H 11.217452 11.002300 8.604390 7.405414 7.370702 39 H 13.435944 13.014316 10.604719 9.483073 9.309750 40 H 12.417730 11.380678 9.210511 8.390050 7.932082 41 H 9.948844 8.986730 6.786683 5.913586 5.501540 42 H 4.146602 2.668468 1.085590 2.172690 2.892507 43 H 3.888870 3.185806 1.093172 2.118527 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734861 4.061695 3.635575 2.647830 22 C 3.126721 4.172562 4.688120 4.609439 3.885940 23 C 4.788987 5.656710 6.388798 6.668644 6.161769 24 C 4.881501 5.633276 6.062125 6.221290 5.788948 25 C 6.133658 6.713292 6.954224 7.133646 6.847720 26 C 7.192557 7.748880 8.099880 8.398760 8.144055 27 C 8.398816 8.854492 9.072081 9.367156 9.201481 28 C 8.691167 9.058962 9.053588 9.246742 9.154681 29 C 7.844299 8.196964 8.049623 8.119189 8.028283 30 C 6.538616 6.990708 6.940331 6.985962 6.796459 31 C 10.052841 10.349852 10.260951 10.456593 10.431965 32 H 5.707308 6.396461 7.105526 6.703268 5.843677 33 H 5.499219 6.099069 5.993720 4.899095 3.900029 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376970 3.700226 2.720745 37 H 5.620603 6.437062 7.257029 7.639034 7.172954 38 H 7.233010 7.853238 8.386987 8.761703 8.454717 39 H 9.252390 9.702942 9.991463 10.350731 10.192316 40 H 8.343409 8.616015 8.291105 8.269843 8.245880 41 H 5.998865 6.436885 6.242897 6.143948 5.941633 42 H 4.295638 5.226570 5.241828 4.225630 2.928672 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270555 2.796157 29 C 6.472915 5.509851 4.953685 3.761356 2.419432 30 C 5.114795 4.125740 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704826 4.230439 32 H 6.346470 7.349430 9.047314 9.483747 10.918720 33 H 5.014451 6.460409 8.787076 8.611525 9.788010 34 H 2.965862 3.099627 4.347837 4.738513 6.080139 35 H 4.882071 5.318204 6.780131 6.366890 7.077244 36 H 1.084846 2.122313 4.471730 3.899888 4.927737 37 H 4.931526 3.482425 1.079472 2.207470 2.944401 38 H 6.306631 4.853568 2.728393 2.737251 2.159562 39 H 8.227489 6.870788 5.070039 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719562 4.034854 2.670156 2.141784 42 H 2.762321 4.151345 6.480841 6.206919 7.346630 43 H 3.051538 4.062905 6.029331 6.066402 7.330783 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931970 13.254927 13.654647 12.787394 11.411865 33 H 11.073920 12.193834 12.177014 11.026329 9.779106 34 H 6.997257 8.275430 8.737837 8.029935 6.705465 35 H 8.162134 9.020718 8.931296 7.955803 6.972178 36 H 6.257552 7.314508 7.289793 6.190090 4.902504 37 H 2.915356 4.251228 5.292356 5.314224 4.314689 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624313 9.729920 9.737911 8.631979 7.368874 43 H 8.451751 9.652871 9.877438 8.943520 7.634833 31 32 33 34 35 31 C 0.000000 32 H 15.066868 0.000000 33 H 13.464024 4.163096 0.000000 34 H 10.130269 5.620933 6.059254 0.000000 35 H 10.053613 8.144799 6.989081 4.186854 0.000000 36 H 8.603516 6.919810 4.897441 3.974546 5.127154 37 H 6.632545 9.730289 9.760049 5.053163 7.592917 38 H 4.580539 11.775565 11.293617 6.878049 8.504262 39 H 2.671745 14.059968 13.175697 9.049539 9.917677 40 H 2.673083 13.269110 11.201505 8.647814 8.139732 41 H 4.596757 10.792088 8.889404 6.311550 6.322112 42 H 11.039101 5.196736 2.577366 4.781784 6.217928 43 H 11.230175 4.791355 3.556584 4.774095 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543325 0.000000 38 H 6.621714 2.248051 0.000000 39 H 8.318559 4.700132 2.453234 0.000000 40 H 6.499435 6.335959 4.949131 4.294179 0.000000 41 H 4.083136 4.785243 4.287364 4.948672 2.478736 42 H 2.504248 7.485127 8.874388 10.706396 8.879196 43 H 3.185297 6.905721 8.515476 10.536005 9.359229 41 42 43 41 H 0.000000 42 H 6.531315 0.000000 43 H 6.982084 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185733 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3569688049 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000060 0.000043 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1043 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1189 250. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 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 -0.000000776 0.000000100 -0.000000246 2 9 0.000000332 0.000001375 -0.000000241 3 9 0.000000918 -0.000000250 0.000000340 4 8 -0.000000420 -0.000000127 -0.000000214 5 1 -0.000000515 -0.000000089 0.000000006 6 7 0.000000459 -0.000000530 0.000000218 7 7 -0.000000261 -0.000000295 0.000000059 8 7 0.000000118 -0.000000606 0.000000114 9 7 -0.000000170 -0.000000072 -0.000000022 10 7 -0.000000090 -0.000000021 -0.000000090 11 6 -0.000000017 -0.000000345 -0.000000004 12 6 0.000000535 -0.000000640 0.000000422 13 6 0.000000105 -0.000000637 0.000000253 14 6 -0.000000034 -0.000000439 0.000000085 15 6 0.000000300 0.000000213 0.000000139 16 6 0.000000160 0.000000594 -0.000000118 17 6 0.000000519 0.000001023 -0.000000098 18 6 0.000000974 0.000000887 0.000000079 19 6 0.000001067 0.000000457 0.000000187 20 6 0.000000840 0.000000143 0.000000169 21 6 0.000000079 -0.000000207 0.000000024 22 6 -0.000000276 -0.000000102 -0.000000050 23 6 -0.000000818 0.000000200 -0.000000265 24 6 -0.000000490 0.000000025 -0.000000195 25 6 -0.000000395 0.000000074 -0.000000123 26 6 -0.000000734 0.000000170 -0.000000267 27 6 -0.000000678 0.000000225 -0.000000197 28 6 -0.000000257 0.000000001 -0.000000072 29 6 0.000000079 -0.000000082 0.000000132 30 6 0.000000012 -0.000000142 0.000000011 31 6 -0.000000162 0.000000069 -0.000000065 32 1 -0.000000223 -0.000000158 -0.000000033 33 1 0.000000800 -0.000000832 0.000000429 34 1 -0.000000197 0.000000644 -0.000000218 35 1 0.000001148 0.000001154 0.000000049 36 1 0.000000308 -0.000000454 0.000000209 37 1 -0.000001148 0.000000301 -0.000000432 38 1 -0.000001089 0.000000283 -0.000000391 39 1 -0.000000937 0.000000285 -0.000000350 40 1 0.000000423 -0.000000223 0.000000173 41 1 0.000000295 -0.000000193 0.000000123 42 1 0.000000403 -0.000000818 0.000000319 43 1 -0.000000187 -0.000000964 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001375 RMS 0.000000458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000031 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 24 110 DE= 4.09D-11 DEPred=-2.06D-11 R=-1.99D+00 Trust test=-1.99D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00079 0.00263 0.00327 0.00732 0.01084 Eigenvalues --- 0.01315 0.01565 0.01609 0.01668 0.01834 Eigenvalues --- 0.01912 0.01990 0.01999 0.02106 0.02114 Eigenvalues --- 0.02144 0.02172 0.02203 0.02219 0.02233 Eigenvalues --- 0.02238 0.02246 0.02315 0.02411 0.02498 Eigenvalues --- 0.02517 0.02544 0.02598 0.02625 0.02870 Eigenvalues --- 0.03184 0.03875 0.04255 0.05214 0.05710 Eigenvalues --- 0.05884 0.05899 0.06652 0.06681 0.07495 Eigenvalues --- 0.08399 0.08697 0.09309 0.10694 0.12296 Eigenvalues --- 0.13120 0.14632 0.15750 0.15877 0.15993 Eigenvalues --- 0.16001 0.16005 0.16012 0.16038 0.16113 Eigenvalues --- 0.16826 0.17878 0.19034 0.19815 0.21055 Eigenvalues --- 0.21988 0.22523 0.22821 0.22949 0.23861 Eigenvalues --- 0.24005 0.24280 0.24370 0.24597 0.25005 Eigenvalues --- 0.25212 0.25888 0.26213 0.27040 0.28310 Eigenvalues --- 0.29233 0.29649 0.30836 0.31809 0.32737 Eigenvalues --- 0.33167 0.34088 0.34380 0.35029 0.35116 Eigenvalues --- 0.35278 0.35356 0.35386 0.35457 0.35471 Eigenvalues --- 0.35520 0.35630 0.35667 0.35789 0.35901 Eigenvalues --- 0.36150 0.36319 0.36671 0.41750 0.42736 Eigenvalues --- 0.43207 0.43512 0.44777 0.46136 0.46868 Eigenvalues --- 0.47075 0.48461 0.48955 0.49361 0.49800 Eigenvalues --- 0.50812 0.51591 0.51771 0.53528 0.54637 Eigenvalues --- 0.54779 0.56287 0.57718 0.59190 0.60674 Eigenvalues --- 0.64922 0.68102 1.32561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.86324150D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44968 0.55032 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 -0.00000 0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 -0.00000 0.00000 2.49343 R9 2.56077 0.00000 -0.00000 0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 -0.00000 0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 -0.00000 0.00000 2.74604 R13 2.45404 0.00000 -0.00000 0.00000 -0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R15 2.18665 -0.00000 -0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 0.00000 0.00000 -0.00000 0.00000 2.04182 R17 2.04061 -0.00000 0.00000 -0.00000 0.00000 2.04061 R18 2.86510 -0.00000 -0.00000 0.00000 -0.00000 2.86510 R19 2.05147 0.00000 0.00000 -0.00000 0.00000 2.05147 R20 2.06580 -0.00000 0.00000 -0.00000 0.00000 2.06580 R21 2.94621 0.00000 -0.00000 0.00000 0.00000 2.94621 R22 2.77978 -0.00000 0.00000 0.00000 0.00000 2.77978 R23 2.80287 0.00000 0.00000 -0.00000 0.00000 2.80287 R24 2.78383 0.00000 0.00000 -0.00000 0.00000 2.78383 R25 2.97925 -0.00000 -0.00000 0.00000 -0.00000 2.97925 R26 2.53897 -0.00000 -0.00000 0.00000 -0.00000 2.53897 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.74146 -0.00000 0.00000 -0.00000 0.00000 2.74146 R29 2.53896 -0.00000 -0.00000 0.00000 -0.00000 2.53896 R30 2.05640 -0.00000 -0.00000 -0.00000 -0.00000 2.05640 R31 2.51026 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.127680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681360 5.296139 7.291136 2 9 0 -1.137529 7.905024 3.756128 3 9 0 3.818366 9.714343 3.895164 4 8 0 3.133394 5.687222 4.876693 5 1 0 3.391156 5.429054 3.965718 6 7 0 5.358888 7.366255 0.981253 7 7 0 4.540825 5.973075 2.545052 8 7 0 5.011685 7.104856 3.122684 9 7 0 2.004544 7.550154 8.468183 10 7 0 -0.402227 9.353909 15.460042 11 6 0 4.769158 6.181524 1.262321 12 6 0 5.489044 7.920796 2.171434 13 6 0 4.924410 7.275535 4.563124 14 6 0 3.515674 7.001728 5.052188 15 6 0 2.372612 8.051835 4.905973 16 6 0 1.032754 7.532442 4.538632 17 6 0 0.076645 8.366362 4.096369 18 6 0 0.271835 9.799000 4.214810 19 6 0 1.548652 10.216415 4.189290 20 6 0 2.585986 9.405634 4.365751 21 6 0 3.013390 7.630612 6.283465 22 6 0 2.262688 6.939593 7.351492 23 6 0 1.047631 5.496005 8.873040 24 6 0 1.313242 6.747720 9.348474 25 6 0 0.937734 7.291094 10.666802 26 6 0 0.270471 6.511193 11.617376 27 6 0 -0.076385 7.036768 12.849108 28 6 0 0.242492 8.363434 13.153813 29 6 0 0.909748 9.151778 12.212998 30 6 0 1.251832 8.616336 10.983080 31 6 0 -0.114376 8.912069 14.430062 32 1 0 4.500603 5.453264 0.510682 33 1 0 5.907899 8.892252 2.387979 34 1 0 0.829461 6.475482 4.642590 35 1 0 -0.577655 10.416238 4.500407 36 1 0 3.614104 8.436804 6.691003 37 1 0 0.524763 4.685893 9.358414 38 1 0 0.017901 5.479846 11.399603 39 1 0 -0.593065 6.424991 13.579461 40 1 0 1.156637 10.180302 12.449789 41 1 0 1.768567 9.220226 10.247988 42 1 0 5.254250 8.281119 4.805018 43 1 0 5.585836 6.551675 5.046411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220028 0.000000 3 F 5.968244 5.277675 0.000000 4 O 2.844447 4.941163 4.201224 0.000000 5 H 3.741587 5.165592 4.307109 0.981309 0.000000 6 N 7.591061 7.084746 4.046925 4.790243 4.065926 7 N 5.582123 6.119055 4.042503 2.738453 1.906827 8 N 5.633694 6.233325 2.971558 2.934998 2.478938 9 N 2.563294 5.674682 5.374585 4.200431 5.166619 10 N 9.356167 11.816156 12.316237 11.745317 12.724532 11 C 6.831179 6.639162 4.507402 3.997967 3.126253 12 C 6.899176 6.813441 2.996535 4.225680 3.718786 13 C 4.677332 6.147731 2.759943 2.414291 2.473309 14 C 3.359557 4.914062 2.964559 1.380167 1.915522 15 C 3.709541 3.696591 2.424019 2.484158 2.966562 16 C 3.605276 2.336933 3.596439 2.816347 3.211625 17 C 4.712528 1.342690 3.982211 4.138890 4.430669 18 C 5.632610 2.404963 3.561912 5.053051 5.374815 19 C 5.817918 3.570116 2.343115 4.847424 5.134553 20 C 5.124859 4.060546 1.354811 3.793060 4.076949 21 C 2.870447 4.867531 3.270153 2.402118 3.218931 22 C 1.744284 5.041842 4.697400 2.907093 3.875388 23 C 1.715803 6.063092 7.088765 4.511957 5.438603 24 C 2.544649 6.214496 6.694407 4.943119 5.918671 25 C 3.990984 7.241619 7.747597 6.396772 7.375026 26 C 4.709917 8.107062 9.081865 7.369672 8.334121 27 C 6.083627 9.195770 10.124801 8.699618 9.670739 28 C 6.771235 9.509526 10.016707 9.166795 10.146219 29 C 6.299688 8.790016 8.829659 8.412438 9.382627 30 C 4.983840 7.644858 7.617825 7.029078 7.998678 31 C 8.201456 10.770044 11.273605 10.593134 11.572495 32 H 7.344888 6.952164 5.484247 4.581054 3.628875 33 H 7.405174 7.244619 2.704365 4.915668 4.562565 34 H 3.021817 2.588137 4.470169 2.446276 2.848762 35 H 6.253537 2.678359 4.492657 6.023045 6.396042 36 H 3.736233 5.610196 3.080672 3.329114 4.064904 37 H 2.446172 6.671704 8.122821 5.281424 6.152208 38 H 4.436254 8.101803 9.417595 7.231712 8.163582 39 H 6.781618 9.949111 11.138498 9.495733 10.454183 40 H 7.123348 9.274687 8.971261 9.024805 9.977319 41 H 4.914167 7.233215 6.693594 6.572342 7.514832 42 H 5.277919 6.488178 2.223450 3.351338 3.508535 43 H 4.675478 6.978540 3.801551 2.605870 2.691617 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206069 6.633505 6.149435 0.000000 10 N 15.709123 14.235897 13.659395 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439641 12 C 1.319465 2.198256 1.341084 7.206121 14.606436 13 C 3.609266 2.432315 1.453140 4.883700 12.305914 14 C 4.483619 2.897377 2.443701 3.775355 11.366887 15 C 4.979085 3.820515 3.322889 3.616145 10.990155 16 C 5.603392 4.325801 4.244953 4.047970 11.164860 17 C 6.213393 5.297481 5.185950 4.847242 11.416551 18 C 6.500173 5.970768 5.560335 5.113782 11.274205 19 C 5.738712 5.446334 4.776195 5.062184 11.470819 20 C 4.827305 4.349575 3.566904 4.539915 11.489795 21 C 5.803852 4.365343 3.776260 2.407746 9.942120 22 C 7.095663 5.406101 5.046495 1.298624 8.870134 23 C 9.185046 7.243855 7.167198 2.301982 7.770077 24 C 9.314517 7.569935 7.250275 1.377211 6.861947 25 C 10.647165 8.982331 8.575866 2.457462 5.387564 26 C 11.821600 10.041542 9.746350 3.742174 4.826969 27 C 13.057440 11.341236 10.977086 4.877123 3.506036 28 C 13.241718 11.693387 11.178228 5.071625 2.591408 29 C 12.212085 10.805464 10.180844 4.217512 3.507910 30 C 10.884262 9.434226 8.843466 2.833377 4.829401 31 C 14.601939 13.098169 12.545888 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599366 16.209138 33 H 2.146849 3.227253 2.130206 7.348897 14.522728 34 H 5.891907 4.292586 4.494131 4.143779 11.261423 35 H 7.545156 7.054356 6.641091 5.534025 11.012398 36 H 6.065607 4.910976 4.057119 2.556404 9.688552 37 H 10.036430 8.012958 8.054078 3.344586 7.738188 38 H 11.858613 9.955059 9.802343 4.101969 5.627792 39 H 13.965191 12.178638 11.883586 5.842835 3.485910 40 H 12.534157 11.280838 10.550576 4.846628 3.489212 41 H 10.109401 8.807078 8.109412 2.452046 5.647629 42 H 3.933078 3.308094 2.067046 4.951129 12.110993 43 H 4.152175 2.771936 2.082399 5.052835 12.335036 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075175 3.610765 1.516144 0.000000 15 C 4.745281 4.148135 2.689212 1.559068 0.000000 16 C 5.149748 5.060926 3.900204 2.590422 1.483215 17 C 5.901273 5.761768 4.990850 3.821352 2.454761 18 C 6.482996 5.909510 5.304305 4.364450 2.818431 19 C 5.934572 4.986813 4.492690 3.866262 2.424448 20 C 4.979197 3.930333 3.169306 2.667261 1.473139 21 C 5.513117 4.808520 2.595698 1.470995 1.576550 22 C 6.628353 6.181030 3.869447 2.619281 2.688816 23 C 8.499573 8.397457 6.063952 4.791382 4.901578 24 C 8.811912 8.385901 6.018197 4.834594 4.749610 25 C 10.215440 9.658273 7.290317 6.184933 5.985379 26 C 11.294867 10.883304 8.485625 7.339867 7.199688 27 C 12.588263 12.073452 9.681038 8.584641 8.373849 28 C 12.909648 12.179281 9.843974 8.843319 8.524164 29 C 11.984772 11.104876 8.840722 7.917749 7.532759 30 C 10.620407 9.802186 7.516742 6.550375 6.205324 31 C 14.307137 13.514988 11.199289 10.235779 9.880961 32 H 1.080485 3.134299 4.463471 4.898276 5.531682 33 H 3.148315 1.079842 2.883102 4.049054 4.420955 34 H 5.199407 5.468753 4.173129 2.767750 2.221615 35 H 7.550259 6.961048 6.335666 5.358981 3.802494 36 H 5.990912 4.920180 2.755597 2.180561 2.208130 37 H 9.262749 9.314578 7.004138 5.731685 5.879485 38 H 11.217454 11.002307 8.604405 7.405418 7.370687 39 H 13.435945 13.014321 10.604729 9.483076 9.309740 40 H 12.417728 11.380672 9.210498 8.390046 7.932095 41 H 9.948842 8.986723 6.786667 5.913582 5.501558 42 H 4.146602 2.668468 1.085590 2.172690 2.892507 43 H 3.888871 3.185805 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734861 4.061695 3.635575 2.647830 22 C 3.126721 4.172562 4.688120 4.609439 3.885940 23 C 4.788986 5.656709 6.388798 6.668643 6.161769 24 C 4.881500 5.633275 6.062124 6.221289 5.788948 25 C 6.133657 6.713291 6.954223 7.133645 6.847720 26 C 7.192540 7.748856 8.099855 8.398742 8.144045 27 C 8.398803 8.854472 9.072060 9.367142 9.201472 28 C 8.691168 9.058963 9.053590 9.246744 9.154681 29 C 7.844314 8.196987 8.049648 8.119207 8.028294 30 C 6.538634 6.990733 6.940358 6.985981 6.796470 31 C 10.052843 10.349855 10.260954 10.456595 10.431966 32 H 5.707307 6.396460 7.105524 6.703267 5.843676 33 H 5.499221 6.099072 5.993724 4.899098 3.900032 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376971 3.700226 2.720746 37 H 5.620604 6.437064 7.257031 7.639035 7.172955 38 H 7.232980 7.853194 8.386944 8.761672 8.454700 39 H 9.252368 9.702910 9.991429 10.350707 10.192303 40 H 8.343435 8.616054 8.291148 8.269874 8.245897 41 H 5.998898 6.436933 6.242949 6.143987 5.941655 42 H 4.295638 5.226570 5.241828 4.225630 2.928672 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472914 5.509850 4.953686 3.761356 2.419432 30 C 5.114794 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625726 5.704826 4.230439 32 H 6.346469 7.349430 9.047314 9.483747 10.918720 33 H 5.014452 6.460410 8.787077 8.611526 9.788011 34 H 2.965862 3.099627 4.347837 4.738512 6.080138 35 H 4.882071 5.318204 6.780131 6.366889 7.077243 36 H 1.084846 2.122313 4.471730 3.899888 4.927737 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926182 6.141512 5.894714 4.628747 3.402129 41 H 4.449034 3.719561 4.034854 2.670156 2.141784 42 H 2.762321 4.151345 6.480841 6.206920 7.346630 43 H 3.051538 4.062905 6.029331 6.066403 7.330784 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931970 13.254926 13.654647 12.787394 11.411865 33 H 11.073924 12.193838 12.177014 11.026325 9.779102 34 H 6.997242 8.275418 8.737838 8.029949 6.705480 35 H 8.162104 9.020693 8.931298 7.955833 6.972211 36 H 6.257557 7.314511 7.289792 6.190085 4.902498 37 H 2.915355 4.251228 5.292357 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624321 9.729926 9.737910 8.631970 7.368865 43 H 8.451765 9.652883 9.877437 8.943506 7.634818 31 32 33 34 35 31 C 0.000000 32 H 15.066868 0.000000 33 H 13.464024 4.163096 0.000000 34 H 10.130271 5.620932 6.059255 0.000000 35 H 10.053616 8.144798 6.989084 4.186854 0.000000 36 H 8.603515 6.919810 4.897442 3.974546 5.127155 37 H 6.632546 9.730289 9.760050 5.053164 7.592919 38 H 4.580538 11.775565 11.293625 6.878019 8.504209 39 H 2.671745 14.059968 13.175703 9.049519 9.917636 40 H 2.673083 13.269110 11.201499 8.647837 8.139785 41 H 4.596757 10.792088 8.889397 6.311578 6.322174 42 H 11.039100 5.196736 2.577366 4.781784 6.217928 43 H 11.230173 4.791355 3.556583 4.774095 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621722 2.248049 0.000000 39 H 8.318564 4.700131 2.453234 0.000000 40 H 6.499426 6.335960 4.949131 4.294179 0.000000 41 H 4.083124 4.785244 4.287364 4.948672 2.478736 42 H 2.504248 7.485126 8.874404 10.706407 8.879181 43 H 3.185297 6.905720 8.515502 10.536024 9.359206 41 42 43 41 H 0.000000 42 H 6.531297 0.000000 43 H 6.982056 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185732 0.0636831 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3569215095 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000031 -0.000024 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3308 2700. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1494. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2623 612. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000768 0.000000153 -0.000000289 2 9 0.000000186 0.000001346 -0.000000285 3 9 0.000000637 -0.000000313 0.000000447 4 8 -0.000000427 -0.000000133 -0.000000159 5 1 -0.000000499 -0.000000125 -0.000000071 6 7 0.000000432 -0.000000563 0.000000069 7 7 -0.000000189 -0.000000182 -0.000000002 8 7 0.000000028 -0.000000753 0.000000154 9 7 -0.000000136 -0.000000082 -0.000000010 10 7 -0.000000143 0.000000058 0.000000058 11 6 -0.000000058 -0.000000365 0.000000166 12 6 0.000000558 -0.000000629 0.000000496 13 6 0.000000102 -0.000000651 0.000000233 14 6 -0.000000054 -0.000000189 0.000000047 15 6 0.000000199 0.000000285 -0.000000023 16 6 0.000000304 0.000000636 -0.000000031 17 6 0.000000676 0.000000848 -0.000000014 18 6 0.000000848 0.000000876 0.000000019 19 6 0.000001362 0.000000534 0.000000193 20 6 0.000001067 -0.000000017 0.000000147 21 6 0.000000060 -0.000000224 0.000000045 22 6 -0.000000244 -0.000000135 -0.000000103 23 6 -0.000000848 0.000000188 -0.000000298 24 6 -0.000000492 0.000000067 -0.000000089 25 6 -0.000000396 0.000000076 -0.000000110 26 6 -0.000000712 0.000000182 -0.000000227 27 6 -0.000000608 0.000000349 -0.000000151 28 6 -0.000000296 0.000000055 0.000000038 29 6 -0.000000025 -0.000000155 0.000000191 30 6 -0.000000033 -0.000000112 0.000000035 31 6 -0.000000033 -0.000000128 -0.000000465 32 1 -0.000000204 -0.000000136 -0.000000028 33 1 0.000000814 -0.000000779 0.000000427 34 1 -0.000000206 0.000000717 -0.000000230 35 1 0.000001072 0.000001210 0.000000077 36 1 0.000000292 -0.000000486 0.000000205 37 1 -0.000001181 0.000000284 -0.000000412 38 1 -0.000001025 0.000000251 -0.000000371 39 1 -0.000000866 0.000000268 -0.000000360 40 1 0.000000371 -0.000000229 0.000000126 41 1 0.000000241 -0.000000175 0.000000101 42 1 0.000000381 -0.000000866 0.000000307 43 1 -0.000000186 -0.000000951 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001362 RMS 0.000000461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000076 Search for a local minimum. Step number 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 24 111 DE= -2.27D-11 DEPred=-1.13D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00104 0.00261 0.00302 0.00698 0.01089 Eigenvalues --- 0.01322 0.01551 0.01591 0.01670 0.01834 Eigenvalues --- 0.01912 0.01994 0.02000 0.02106 0.02114 Eigenvalues --- 0.02144 0.02172 0.02202 0.02221 0.02233 Eigenvalues --- 0.02240 0.02246 0.02344 0.02408 0.02488 Eigenvalues --- 0.02518 0.02545 0.02601 0.02620 0.02830 Eigenvalues --- 0.03149 0.03857 0.04259 0.05138 0.05719 Eigenvalues --- 0.05872 0.05896 0.06639 0.06695 0.07485 Eigenvalues --- 0.08378 0.08640 0.09291 0.10661 0.12364 Eigenvalues --- 0.13078 0.14041 0.15760 0.15869 0.15994 Eigenvalues --- 0.16001 0.16005 0.16012 0.16035 0.16102 Eigenvalues --- 0.16816 0.17884 0.19028 0.19699 0.21039 Eigenvalues --- 0.21979 0.22302 0.22829 0.22960 0.23860 Eigenvalues --- 0.23983 0.24319 0.24392 0.24601 0.25005 Eigenvalues --- 0.25186 0.25876 0.26073 0.26876 0.28277 Eigenvalues --- 0.29007 0.29642 0.30655 0.31802 0.32744 Eigenvalues --- 0.33194 0.33905 0.34376 0.35016 0.35128 Eigenvalues --- 0.35215 0.35344 0.35386 0.35455 0.35471 Eigenvalues --- 0.35515 0.35635 0.35664 0.35773 0.35893 Eigenvalues --- 0.36155 0.36311 0.36605 0.41856 0.42630 Eigenvalues --- 0.42810 0.43414 0.44582 0.46139 0.46870 Eigenvalues --- 0.47093 0.48443 0.48866 0.49349 0.49715 Eigenvalues --- 0.50795 0.51528 0.51714 0.53457 0.54452 Eigenvalues --- 0.54732 0.56279 0.57299 0.59192 0.60704 Eigenvalues --- 0.64932 0.68143 1.31749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.11369057D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16661 0.83339 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 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 -0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 0.00000 0.00000 2.74604 R13 2.45404 0.00000 0.00000 -0.00000 0.00000 2.45404 R14 2.60255 0.00000 -0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 -0.00000 -0.00000 0.00000 0.00000 2.04182 R17 2.04061 0.00000 -0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05147 -0.00000 -0.00000 0.00000 0.00000 2.05147 R20 2.06580 -0.00000 -0.00000 0.00000 0.00000 2.06580 R21 2.94621 -0.00000 -0.00000 0.00000 0.00000 2.94621 R22 2.77978 -0.00000 -0.00000 0.00000 -0.00000 2.77978 R23 2.80287 -0.00000 -0.00000 0.00000 -0.00000 2.80287 R24 2.78383 -0.00000 -0.00000 0.00000 0.00000 2.78383 R25 2.97925 -0.00000 0.00000 -0.00000 -0.00000 2.97925 R26 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.74146 0.00000 -0.00000 0.00000 -0.00000 2.74146 R29 2.53896 0.00000 0.00000 -0.00000 -0.00000 2.53896 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51026 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00000 D110 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 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=-3.820046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681370 5.296134 7.291140 2 9 0 -1.137527 7.905042 3.756141 3 9 0 3.818376 9.714336 3.895164 4 8 0 3.133388 5.687219 4.876691 5 1 0 3.391137 5.429056 3.965711 6 7 0 5.358896 7.366253 0.981251 7 7 0 4.540795 5.973085 2.545040 8 7 0 5.011680 7.104851 3.122679 9 7 0 2.004546 7.550152 8.468184 10 7 0 -0.402249 9.353915 15.460032 11 6 0 4.769137 6.181535 1.262311 12 6 0 5.489062 7.920785 2.171436 13 6 0 4.924410 7.275524 4.563121 14 6 0 3.515674 7.001722 5.052188 15 6 0 2.372617 8.051836 4.905978 16 6 0 1.032755 7.532450 4.538641 17 6 0 0.076650 8.366375 4.096379 18 6 0 0.271847 9.799012 4.214819 19 6 0 1.548666 10.216419 4.189296 20 6 0 2.585997 9.405634 4.365755 21 6 0 3.013396 7.630607 6.283467 22 6 0 2.262692 6.939589 7.351494 23 6 0 1.047640 5.496000 8.873044 24 6 0 1.313246 6.747717 9.348475 25 6 0 0.937735 7.291092 10.666802 26 6 0 0.270503 6.511181 11.617389 27 6 0 -0.076360 7.036758 12.849119 28 6 0 0.242481 8.363436 13.153808 29 6 0 0.909707 9.151791 12.212980 30 6 0 1.251797 8.616347 10.983065 31 6 0 -0.114393 8.912073 14.430054 32 1 0 4.500566 5.453285 0.510666 33 1 0 5.907940 8.892229 2.387988 34 1 0 0.829457 6.475491 4.642600 35 1 0 -0.577638 10.416255 4.500417 36 1 0 3.614116 8.436795 6.691005 37 1 0 0.524772 4.685888 9.358418 38 1 0 0.017963 5.479823 11.399629 39 1 0 -0.593015 6.424973 13.579481 40 1 0 1.156568 10.180324 12.449759 41 1 0 1.768509 9.220244 10.247963 42 1 0 5.254256 8.281104 4.805018 43 1 0 5.585834 6.551658 5.046403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220039 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844445 4.941162 4.201223 0.000000 5 H 3.741584 5.165581 4.307103 0.981309 0.000000 6 N 7.591067 7.084760 4.046923 4.790251 4.065933 7 N 5.582118 6.119033 4.042485 2.738451 1.906827 8 N 5.633692 6.233324 2.971551 2.934999 2.478941 9 N 2.563294 5.674673 5.374586 4.200431 5.166618 10 N 9.356166 11.816130 12.316239 11.745317 12.724532 11 C 6.831180 6.639152 4.507388 3.997971 3.126257 12 C 6.899180 6.813459 2.996541 4.225686 3.718794 13 C 4.677327 6.147731 2.759942 2.414291 2.473311 14 C 3.359555 4.914062 2.964558 1.380167 1.915521 15 C 3.709544 3.696591 2.424019 2.484159 2.966557 16 C 3.605283 2.336933 3.596439 2.816347 3.211616 17 C 4.712537 1.342690 3.982211 4.138890 4.430659 18 C 5.632621 2.404963 3.561912 5.053051 5.374806 19 C 5.817926 3.570116 2.343114 4.847423 5.134544 20 C 5.124863 4.060547 1.354810 3.793060 4.076942 21 C 2.870447 4.867531 3.270154 2.402118 3.218929 22 C 1.744284 5.041840 4.697402 2.907093 3.875387 23 C 1.715803 6.063096 7.088767 4.511956 5.438601 24 C 2.544649 6.214491 6.694409 4.943119 5.918670 25 C 3.990984 7.241608 7.747599 6.396772 7.375025 26 C 4.709917 8.107072 9.081870 7.369670 8.334119 27 C 6.083626 9.195773 10.124805 8.699616 9.670738 28 C 6.771235 9.509506 10.016708 9.166796 10.146219 29 C 6.299688 8.789976 8.829659 8.412440 9.382627 30 C 4.983840 7.644819 7.617824 7.029080 7.998678 31 C 8.201456 10.770020 11.273607 10.593135 11.572494 32 H 7.344889 6.952145 5.484228 4.581056 3.628878 33 H 7.405181 7.244653 2.704388 4.915677 4.562574 34 H 3.021822 2.588137 4.470169 2.446276 2.848756 35 H 6.253550 2.678360 4.492657 6.023045 6.396033 36 H 3.736232 5.610197 3.080675 3.329115 4.064904 37 H 2.446172 6.671709 8.122823 5.281421 6.152206 38 H 4.436253 8.101836 9.417602 7.231708 8.163578 39 H 6.781618 9.949126 11.138504 9.495731 10.454181 40 H 7.123348 9.274631 8.971258 9.024808 9.977320 41 H 4.914167 7.233157 6.693589 6.572345 7.514834 42 H 5.277914 6.488179 2.223451 3.351337 3.508537 43 H 4.675470 6.978539 3.801550 2.605868 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633501 6.149436 0.000000 10 N 15.709128 14.235895 13.659399 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439641 12 C 1.319465 2.198255 1.341084 7.206127 14.606444 13 C 3.609266 2.432316 1.453140 4.883702 12.305920 14 C 4.483624 2.897372 2.443701 3.775356 11.366888 15 C 4.979093 3.820502 3.322888 3.616141 10.990148 16 C 5.603404 4.325784 4.244953 4.047962 11.164845 17 C 6.213404 5.297460 5.185947 4.847234 11.416532 18 C 6.500180 5.970745 5.560331 5.113778 11.274189 19 C 5.738715 5.446311 4.776190 5.062182 11.470810 20 C 4.827308 4.349555 3.566900 4.539914 11.489790 21 C 5.803856 4.365337 3.776259 2.407746 9.942121 22 C 7.095669 5.406097 5.046495 1.298624 8.870134 23 C 9.185052 7.243851 7.167197 2.301982 7.770076 24 C 9.314522 7.569932 7.250275 1.377211 6.861947 25 C 10.647170 8.982328 8.575868 2.457462 5.387564 26 C 11.821605 10.041537 9.746348 3.742173 4.826969 27 C 13.057444 11.341233 10.977085 4.877123 3.506036 28 C 13.241723 11.693385 11.178231 5.071625 2.591407 29 C 12.212091 10.805464 10.180850 4.217513 3.507909 30 C 10.884268 9.434226 8.843472 2.833378 4.829400 31 C 14.601944 13.098168 12.545892 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348908 14.522740 34 H 5.891922 4.292575 4.494133 4.143769 11.261406 35 H 7.545162 7.054333 6.641086 5.534021 11.012379 36 H 6.065609 4.910971 4.057118 2.556407 9.688556 37 H 10.036436 8.012954 8.054077 3.344586 7.738186 38 H 11.858616 9.955052 9.802337 4.101968 5.627791 39 H 13.965195 12.178633 11.883583 5.842834 3.485909 40 H 12.534163 11.280839 10.550585 4.846629 3.489213 41 H 10.109408 8.807079 8.109421 2.452047 5.647629 42 H 3.933077 3.308094 2.067046 4.951131 12.110999 43 H 4.152172 2.771944 2.082400 5.052840 12.335049 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610772 1.516144 0.000000 15 C 4.745276 4.148147 2.689212 1.559069 0.000000 16 C 5.149743 5.060942 3.900203 2.590422 1.483215 17 C 5.901262 5.761785 4.990850 3.821352 2.454761 18 C 6.482982 5.909525 5.304304 4.364450 2.818431 19 C 5.934557 4.986825 4.492689 3.866262 2.424448 20 C 4.979184 3.930343 3.169305 2.667261 1.473139 21 C 5.513115 4.808526 2.595698 1.470995 1.576550 22 C 6.628352 6.181036 3.869446 2.619280 2.688815 23 C 8.499574 8.397462 6.063950 4.791381 4.901579 24 C 8.811912 8.385907 6.018198 4.834593 4.749609 25 C 10.215440 9.658279 7.290319 6.184933 5.985376 26 C 11.294867 10.883308 8.485622 7.339866 7.199691 27 C 12.588262 12.073456 9.681036 8.584641 8.373850 28 C 12.909648 12.179288 9.843979 8.843320 8.524159 29 C 11.984773 11.104886 8.840733 7.917752 7.532748 30 C 10.620407 9.802195 7.516753 6.550378 6.205312 31 C 14.307137 13.514995 11.199295 10.235780 9.880955 32 H 1.080485 3.134299 4.463472 4.898274 5.531672 33 H 3.148315 1.079842 2.883101 4.049064 4.420977 34 H 5.199407 5.468770 4.173129 2.767750 2.221615 35 H 7.550244 6.961062 6.335666 5.358982 3.802494 36 H 5.990909 4.920183 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004135 5.731684 5.879487 38 H 11.217454 11.002307 8.604394 7.405414 7.370695 39 H 13.435945 13.014324 10.604724 9.483074 9.309743 40 H 12.417728 11.380684 9.210514 8.390051 7.932079 41 H 9.948843 8.986735 6.786684 5.913586 5.501539 42 H 4.146601 2.668467 1.085590 2.172690 2.892508 43 H 3.888874 3.185798 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061696 3.635576 2.647831 22 C 3.126719 4.172562 4.688122 4.609441 3.885941 23 C 4.788988 5.656713 6.388805 6.668649 6.161772 24 C 4.881495 5.633271 6.062124 6.221290 5.788949 25 C 6.133649 6.713283 6.954219 7.133643 6.847719 26 C 7.192545 7.748866 8.099869 8.398754 8.144051 27 C 8.398803 8.854476 9.072068 9.367149 9.201477 28 C 8.691156 9.058948 9.053578 9.246738 9.154678 29 C 7.844290 8.196955 8.049618 8.119188 8.028283 30 C 6.538610 6.990701 6.940328 6.985962 6.796459 31 C 10.052829 10.349838 10.260940 10.456588 10.431962 32 H 5.707295 6.396441 7.105501 6.703243 5.843658 33 H 5.499248 6.099104 5.993755 4.899128 3.900058 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387564 4.376973 3.700229 2.720748 37 H 5.620606 6.437069 7.257039 7.639042 7.172959 38 H 7.232997 7.853221 8.386975 8.761695 8.454713 39 H 9.252375 9.702924 9.991448 10.350722 10.192312 40 H 8.343403 8.616009 8.291102 8.269843 8.245880 41 H 5.998862 6.436884 6.242900 6.143952 5.941636 42 H 4.295639 5.226571 5.241829 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472916 5.509851 4.953686 3.761356 2.419432 30 C 5.114796 4.125741 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704825 4.230439 32 H 6.346466 7.349428 9.047314 9.483746 10.918718 33 H 5.014462 6.460420 8.787084 8.611535 9.788021 34 H 2.965860 3.099622 4.347835 4.738505 6.080127 35 H 4.882072 5.318206 6.780140 6.366890 7.077238 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853568 2.728393 2.737251 2.159563 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926185 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719562 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480838 6.206920 7.346632 43 H 3.051539 4.062905 6.029328 6.066405 7.330789 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654644 12.787391 11.411862 33 H 11.073931 12.193846 12.177025 11.026340 9.779117 34 H 6.997242 8.275414 8.737823 8.029924 6.705456 35 H 8.162122 9.020704 8.931285 7.955796 6.972175 36 H 6.257555 7.314511 7.289796 6.190093 4.902506 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624317 9.729924 9.737915 8.631982 7.368876 43 H 8.451759 9.652881 9.877448 8.943527 7.634839 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464036 4.163096 0.000000 34 H 10.130254 5.620927 6.059281 0.000000 35 H 10.053599 8.144773 6.989115 4.186854 0.000000 36 H 8.603520 6.919806 4.897449 3.974545 5.127158 37 H 6.632546 9.730290 9.760056 5.053163 7.592930 38 H 4.580538 11.775565 11.293627 6.878032 8.504247 39 H 2.671745 14.059967 13.175709 9.049521 9.917660 40 H 2.673083 13.269105 11.201516 8.647805 8.139729 41 H 4.596757 10.792083 8.889415 6.311544 6.322115 42 H 11.039106 5.196736 2.577365 4.781785 6.217929 43 H 11.230185 4.791361 3.556571 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621717 2.248050 0.000000 39 H 8.318563 4.700132 2.453234 0.000000 40 H 6.499437 6.335959 4.949131 4.294179 0.000000 41 H 4.083137 4.785244 4.287364 4.948672 2.478736 42 H 2.504246 7.485122 8.874392 10.706401 8.879198 43 H 3.185298 6.905716 8.515485 10.536016 9.359235 41 42 43 41 H 0.000000 42 H 6.531315 0.000000 43 H 6.982087 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185737 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571456703 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000007 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1189 250. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000805 0.000000103 -0.000000215 2 9 0.000000484 0.000001447 -0.000000200 3 9 0.000001239 -0.000000207 0.000000257 4 8 -0.000000483 -0.000000120 -0.000000153 5 1 -0.000000491 -0.000000129 -0.000000080 6 7 0.000000378 -0.000000455 0.000000281 7 7 -0.000000198 -0.000000432 0.000000030 8 7 0.000000215 -0.000000456 0.000000279 9 7 -0.000000101 -0.000000096 -0.000000054 10 7 -0.000000102 0.000000028 -0.000000023 11 6 -0.000000026 -0.000000361 0.000000028 12 6 0.000000483 -0.000000665 0.000000222 13 6 0.000000079 -0.000000733 0.000000132 14 6 -0.000000034 -0.000000229 0.000000041 15 6 0.000000392 -0.000000064 0.000000044 16 6 0.000000096 0.000000629 -0.000000109 17 6 0.000000364 0.000001049 -0.000000157 18 6 0.000001021 0.000000880 0.000000128 19 6 0.000000881 0.000000520 0.000000180 20 6 0.000000597 0.000000091 0.000000311 21 6 0.000000033 -0.000000257 0.000000105 22 6 -0.000000241 -0.000000019 -0.000000032 23 6 -0.000000878 0.000000159 -0.000000342 24 6 -0.000000469 0.000000019 -0.000000163 25 6 -0.000000401 0.000000031 -0.000000129 26 6 -0.000000782 0.000000158 -0.000000247 27 6 -0.000000673 0.000000219 -0.000000206 28 6 -0.000000251 0.000000046 -0.000000055 29 6 0.000000088 -0.000000110 0.000000088 30 6 0.000000042 -0.000000053 0.000000060 31 6 -0.000000156 -0.000000000 -0.000000129 32 1 -0.000000185 -0.000000162 -0.000000010 33 1 0.000000800 -0.000000796 0.000000452 34 1 -0.000000174 0.000000646 -0.000000212 35 1 0.000001203 0.000001092 0.000000028 36 1 0.000000306 -0.000000430 0.000000200 37 1 -0.000001171 0.000000315 -0.000000403 38 1 -0.000001081 0.000000277 -0.000000389 39 1 -0.000000934 0.000000274 -0.000000354 40 1 0.000000428 -0.000000219 0.000000166 41 1 0.000000288 -0.000000196 0.000000115 42 1 0.000000413 -0.000000812 0.000000326 43 1 -0.000000195 -0.000000980 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001447 RMS 0.000000460 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 0.000000040 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 24 112 DE= -1.64D-11 DEPred=-3.82D-11 R= 4.29D-01 Trust test= 4.29D-01 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00070 0.00245 0.00318 0.00740 0.01092 Eigenvalues --- 0.01328 0.01565 0.01621 0.01666 0.01835 Eigenvalues --- 0.01911 0.01988 0.02002 0.02106 0.02113 Eigenvalues --- 0.02144 0.02172 0.02203 0.02219 0.02233 Eigenvalues --- 0.02238 0.02246 0.02325 0.02405 0.02505 Eigenvalues --- 0.02517 0.02550 0.02601 0.02628 0.02868 Eigenvalues --- 0.03180 0.03889 0.04307 0.05258 0.05721 Eigenvalues --- 0.05875 0.05911 0.06651 0.06685 0.07483 Eigenvalues --- 0.08366 0.08611 0.09287 0.10566 0.12357 Eigenvalues --- 0.13174 0.14106 0.15753 0.15866 0.15994 Eigenvalues --- 0.16001 0.16005 0.16012 0.16036 0.16102 Eigenvalues --- 0.16775 0.17888 0.19083 0.19735 0.21060 Eigenvalues --- 0.21981 0.22521 0.22870 0.22938 0.23825 Eigenvalues --- 0.23974 0.24272 0.24345 0.24598 0.25008 Eigenvalues --- 0.25210 0.25873 0.26116 0.27114 0.28294 Eigenvalues --- 0.29092 0.29676 0.30786 0.31767 0.32735 Eigenvalues --- 0.33158 0.34043 0.34380 0.35035 0.35121 Eigenvalues --- 0.35249 0.35359 0.35387 0.35454 0.35471 Eigenvalues --- 0.35520 0.35623 0.35660 0.35793 0.35903 Eigenvalues --- 0.36150 0.36308 0.36704 0.41704 0.42363 Eigenvalues --- 0.42787 0.43470 0.44694 0.46137 0.46891 Eigenvalues --- 0.47035 0.48448 0.48880 0.49372 0.49823 Eigenvalues --- 0.50853 0.51587 0.51773 0.53556 0.54561 Eigenvalues --- 0.54855 0.56273 0.57691 0.59231 0.60796 Eigenvalues --- 0.64931 0.68128 1.31527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.14457701D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74994 0.25006 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 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-0.00087 D109 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.238588D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681368 5.296134 7.291140 2 9 0 -1.137527 7.905037 3.756139 3 9 0 3.818375 9.714338 3.895168 4 8 0 3.133390 5.687219 4.876691 5 1 0 3.391143 5.429055 3.965712 6 7 0 5.358890 7.366257 0.981250 7 7 0 4.540802 5.973083 2.545042 8 7 0 5.011680 7.104853 3.122680 9 7 0 2.004547 7.550151 8.468184 10 7 0 -0.402245 9.353916 15.460032 11 6 0 4.769140 6.181534 1.262312 12 6 0 5.489056 7.920789 2.171435 13 6 0 4.924411 7.275526 4.563121 14 6 0 3.515675 7.001723 5.052188 15 6 0 2.372617 8.051835 4.905977 16 6 0 1.032756 7.532447 4.538639 17 6 0 0.076650 8.366371 4.096377 18 6 0 0.271845 9.799008 4.214819 19 6 0 1.548663 10.216418 4.189297 20 6 0 2.585995 9.405633 4.365756 21 6 0 3.013396 7.630606 6.283467 22 6 0 2.262693 6.939589 7.351494 23 6 0 1.047638 5.496001 8.873044 24 6 0 1.313246 6.747717 9.348475 25 6 0 0.937735 7.291093 10.666802 26 6 0 0.270494 6.511185 11.617386 27 6 0 -0.076367 7.036762 12.849115 28 6 0 0.242483 8.363437 13.153808 29 6 0 0.909717 9.151788 12.212983 30 6 0 1.251807 8.616344 10.983068 31 6 0 -0.114391 8.912074 14.430054 32 1 0 4.500574 5.453282 0.510669 33 1 0 5.907927 8.892237 2.387985 34 1 0 0.829459 6.475488 4.642597 35 1 0 -0.577642 10.416249 4.500417 36 1 0 3.614115 8.436796 6.691005 37 1 0 0.524769 4.685889 9.358417 38 1 0 0.017946 5.479830 11.399622 39 1 0 -0.593029 6.424979 13.579475 40 1 0 1.156586 10.180319 12.449765 41 1 0 1.768525 9.220239 10.247969 42 1 0 5.254256 8.281107 4.805018 43 1 0 5.585835 6.551661 5.046404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220036 0.000000 3 F 5.968245 5.277676 0.000000 4 O 2.844447 4.941163 4.201224 0.000000 5 H 3.741586 5.165584 4.307105 0.981309 0.000000 6 N 7.591066 7.084753 4.046923 4.790249 4.065931 7 N 5.582121 6.119038 4.042491 2.738452 1.906827 8 N 5.633694 6.233323 2.971553 2.934999 2.478941 9 N 2.563294 5.674675 5.374584 4.200432 5.166619 10 N 9.356166 11.816133 12.316234 11.745318 12.724532 11 C 6.831181 6.639153 4.507392 3.997970 3.126256 12 C 6.899180 6.813452 2.996539 4.225685 3.718792 13 C 4.677329 6.147731 2.759942 2.414291 2.473310 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709544 3.696591 2.424019 2.484158 2.966558 16 C 3.605281 2.336933 3.596439 2.816347 3.211618 17 C 4.712535 1.342690 3.982211 4.138890 4.430662 18 C 5.632618 2.404963 3.561912 5.053051 5.374808 19 C 5.817924 3.570116 2.343115 4.847424 5.134547 20 C 5.124862 4.060547 1.354810 3.793060 4.076944 21 C 2.870447 4.867531 3.270153 2.402118 3.218930 22 C 1.744284 5.041841 4.697400 2.907093 3.875387 23 C 1.715803 6.063094 7.088766 4.511957 5.438602 24 C 2.544649 6.214491 6.694406 4.943120 5.918671 25 C 3.990984 7.241609 7.747596 6.396772 7.375026 26 C 4.709917 8.107068 9.081866 7.369671 8.334120 27 C 6.083627 9.195769 10.124801 8.699618 9.670739 28 C 6.771235 9.509508 10.016704 9.166796 10.146219 29 C 6.299688 8.789984 8.829655 8.412440 9.382627 30 C 4.983840 7.644827 7.617821 7.029080 7.998678 31 C 8.201456 10.770023 11.273602 10.593135 11.572495 32 H 7.344890 6.952147 5.484234 4.581056 3.628877 33 H 7.405179 7.244641 2.704381 4.915674 4.562572 34 H 3.021821 2.588137 4.470169 2.446276 2.848757 35 H 6.253546 2.678359 4.492657 6.023045 6.396035 36 H 3.736232 5.610196 3.080672 3.329115 4.064904 37 H 2.446172 6.671706 8.122821 5.281423 6.152208 38 H 4.436254 8.101826 9.417598 7.231710 8.163581 39 H 6.781618 9.949120 11.138500 9.495733 10.454182 40 H 7.123348 9.274643 8.971254 9.024808 9.977320 41 H 4.914167 7.233170 6.693587 6.572344 7.514833 42 H 5.277916 6.488179 2.223451 3.351338 3.508536 43 H 4.675474 6.978539 3.801550 2.605868 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633502 6.149436 0.000000 10 N 15.709125 14.235896 13.659398 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206124 14.606440 13 C 3.609266 2.432315 1.453140 4.883702 12.305919 14 C 4.483622 2.897373 2.443701 3.775356 11.366887 15 C 4.979089 3.820504 3.322888 3.616142 10.990148 16 C 5.603399 4.325787 4.244952 4.047964 11.164847 17 C 6.213398 5.297464 5.185947 4.847236 11.416533 18 C 6.500175 5.970750 5.560331 5.113778 11.274188 19 C 5.738712 5.446317 4.776191 5.062181 11.470808 20 C 4.827306 4.349560 3.566900 4.539913 11.489788 21 C 5.803854 4.365338 3.776259 2.407746 9.942120 22 C 7.095667 5.406098 5.046495 1.298624 8.870133 23 C 9.185051 7.243853 7.167198 2.301982 7.770077 24 C 9.314520 7.569933 7.250276 1.377212 6.861947 25 C 10.647168 8.982329 8.575868 2.457462 5.387563 26 C 11.821603 10.041540 9.746349 3.742173 4.826969 27 C 13.057443 11.341235 10.977086 4.877123 3.506036 28 C 13.241721 11.693386 11.178230 5.071625 2.591407 29 C 12.212088 10.805464 10.180848 4.217513 3.507909 30 C 10.884265 9.434226 8.843470 2.833377 4.829400 31 C 14.601941 13.098168 12.545891 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130206 7.348904 14.522735 34 H 5.891916 4.292577 4.494132 4.143772 11.261410 35 H 7.545158 7.054338 6.641086 5.534021 11.012378 36 H 6.065608 4.910972 4.057118 2.556406 9.688555 37 H 10.036435 8.012957 8.054079 3.344586 7.738187 38 H 11.858616 9.955055 9.802340 4.101968 5.627791 39 H 13.965193 12.178636 11.883584 5.842834 3.485909 40 H 12.534159 11.280838 10.550582 4.846629 3.489212 41 H 10.109404 8.807079 8.109418 2.452047 5.647629 42 H 3.933077 3.308094 2.067046 4.951130 12.110997 43 H 4.152173 2.771941 2.082400 5.052840 12.335048 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610770 1.516144 0.000000 15 C 4.745276 4.148143 2.689212 1.559069 0.000000 16 C 5.149743 5.060936 3.900203 2.590422 1.483215 17 C 5.901263 5.761778 4.990850 3.821352 2.454761 18 C 6.482984 5.909519 5.304304 4.364450 2.818431 19 C 5.934560 4.986820 4.492690 3.866262 2.424448 20 C 4.979186 3.930339 3.169306 2.667261 1.473139 21 C 5.513115 4.808524 2.595698 1.470995 1.576550 22 C 6.628352 6.181034 3.869447 2.619280 2.688815 23 C 8.499574 8.397461 6.063952 4.791382 4.901579 24 C 8.811913 8.385905 6.018198 4.834594 4.749609 25 C 10.215440 9.658277 7.290319 6.184933 5.985376 26 C 11.294868 10.883307 8.485624 7.339867 7.199690 27 C 12.588263 12.073454 9.681038 8.584641 8.373849 28 C 12.909648 12.179286 9.843978 8.843320 8.524159 29 C 11.984772 11.104882 8.840731 7.917751 7.532749 30 C 10.620406 9.802192 7.516750 6.550377 6.205314 31 C 14.307136 13.514992 11.199294 10.235780 9.880955 32 H 1.080485 3.134299 4.463472 4.898274 5.531673 33 H 3.148315 1.079842 2.883102 4.049061 4.420970 34 H 5.199406 5.468764 4.173129 2.767750 2.221615 35 H 7.550246 6.961056 6.335666 5.358981 3.802494 36 H 5.990909 4.920181 2.755597 2.180561 2.208130 37 H 9.262751 9.314582 7.004137 5.731685 5.879486 38 H 11.217455 11.002308 8.604398 7.405416 7.370693 39 H 13.435946 13.014323 10.604726 9.483075 9.309742 40 H 12.417727 11.380679 9.210510 8.390049 7.932082 41 H 9.948841 8.986730 6.786680 5.913585 5.501543 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185801 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061696 3.635576 2.647831 22 C 3.126720 4.172562 4.688121 4.609440 3.885940 23 C 4.788987 5.656711 6.388801 6.668647 6.161770 24 C 4.881496 5.633271 6.062122 6.221289 5.788947 25 C 6.133650 6.713283 6.954217 7.133641 6.847717 26 C 7.192543 7.748862 8.099863 8.398748 8.144048 27 C 8.398802 8.854473 9.072063 9.367144 9.201473 28 C 8.691157 9.058949 9.053577 9.246735 9.154676 29 C 7.844295 8.196961 8.049621 8.119189 8.028283 30 C 6.538615 6.990708 6.940333 6.985964 6.796459 31 C 10.052831 10.349839 10.260938 10.456585 10.431960 32 H 5.707296 6.396444 7.105505 6.703249 5.843662 33 H 5.499239 6.099093 5.993744 4.899118 3.900049 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376972 3.700228 2.720746 37 H 5.620605 6.437066 7.257035 7.639039 7.172957 38 H 7.232992 7.853213 8.386964 8.761687 8.454708 39 H 9.252372 9.702918 9.991439 10.350715 10.192307 40 H 8.343409 8.616018 8.291110 8.269847 8.245881 41 H 5.998870 6.436895 6.242910 6.143958 5.941638 42 H 4.295639 5.226572 5.241830 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270555 2.796157 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346466 7.349429 9.047315 9.483746 10.918719 33 H 5.014459 6.460417 8.787082 8.611532 9.788017 34 H 2.965861 3.099624 4.347836 4.738507 6.080130 35 H 4.882072 5.318205 6.780136 6.366887 7.077236 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853569 2.728393 2.737251 2.159563 39 H 8.227489 6.870788 5.070039 4.651817 3.402507 40 H 6.926183 6.141513 5.894713 4.628747 3.402129 41 H 4.449035 3.719561 4.034854 2.670156 2.141784 42 H 2.762321 4.151344 6.480840 6.206920 7.346632 43 H 3.051539 4.062906 6.029330 6.066406 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931970 13.254926 13.654644 12.787391 11.411862 33 H 11.073928 12.193843 12.177021 11.026334 9.779111 34 H 6.997242 8.275415 8.737826 8.029930 6.705462 35 H 8.162114 9.020696 8.931283 7.955801 6.972181 36 H 6.257556 7.314511 7.289795 6.190091 4.902503 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624318 9.729925 9.737913 8.631979 7.368873 43 H 8.451763 9.652884 9.877447 8.943523 7.634835 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464031 4.163096 0.000000 34 H 10.130258 5.620927 6.059272 0.000000 35 H 10.053598 8.144778 6.989105 4.186854 0.000000 36 H 8.603518 6.919806 4.897446 3.974545 5.127156 37 H 6.632546 9.730291 9.760055 5.053163 7.592924 38 H 4.580538 11.775567 11.293627 6.878029 8.504234 39 H 2.671744 14.059968 13.175706 9.049520 9.917649 40 H 2.673083 13.269105 11.201509 8.647812 8.139739 41 H 4.596757 10.792084 8.889408 6.311553 6.322127 42 H 11.039104 5.196736 2.577365 4.781785 6.217930 43 H 11.230184 4.791359 3.556575 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621718 2.248050 0.000000 39 H 8.318563 4.700132 2.453234 0.000000 40 H 6.499434 6.335960 4.949131 4.294179 0.000000 41 H 4.083133 4.785244 4.287364 4.948671 2.478736 42 H 2.504247 7.485124 8.874396 10.706403 8.879193 43 H 3.185299 6.905719 8.515492 10.536021 9.359229 41 42 43 41 H 0.000000 42 H 6.531310 0.000000 43 H 6.982080 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185737 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571774060 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 626. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1688 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 626. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2848 1711. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000777 0.000000109 -0.000000271 2 9 0.000000342 0.000001407 -0.000000238 3 9 0.000000925 -0.000000270 0.000000332 4 8 -0.000000471 -0.000000131 -0.000000115 5 1 -0.000000494 -0.000000117 -0.000000107 6 7 0.000000449 -0.000000511 0.000000238 7 7 -0.000000255 -0.000000324 0.000000020 8 7 0.000000166 -0.000000591 0.000000190 9 7 -0.000000170 -0.000000100 -0.000000002 10 7 -0.000000092 -0.000000001 -0.000000089 11 6 -0.000000021 -0.000000324 0.000000083 12 6 0.000000505 -0.000000658 0.000000300 13 6 0.000000071 -0.000000681 0.000000193 14 6 -0.000000049 -0.000000253 0.000000070 15 6 0.000000323 0.000000142 0.000000060 16 6 0.000000186 0.000000616 -0.000000092 17 6 0.000000487 0.000000916 -0.000000076 18 6 0.000000962 0.000000931 0.000000039 19 6 0.000001157 0.000000462 0.000000201 20 6 0.000000806 0.000000100 0.000000220 21 6 0.000000066 -0.000000224 0.000000058 22 6 -0.000000260 -0.000000072 -0.000000050 23 6 -0.000000848 0.000000208 -0.000000286 24 6 -0.000000476 0.000000054 -0.000000143 25 6 -0.000000406 0.000000041 -0.000000130 26 6 -0.000000701 0.000000175 -0.000000306 27 6 -0.000000675 0.000000068 -0.000000255 28 6 -0.000000239 0.000000015 -0.000000114 29 6 0.000000130 -0.000000035 -0.000000034 30 6 0.000000002 -0.000000131 -0.000000014 31 6 -0.000000222 0.000000117 0.000000144 32 1 -0.000000210 -0.000000153 -0.000000024 33 1 0.000000823 -0.000000824 0.000000436 34 1 -0.000000189 0.000000664 -0.000000216 35 1 0.000001119 0.000001160 0.000000060 36 1 0.000000299 -0.000000469 0.000000200 37 1 -0.000001159 0.000000308 -0.000000414 38 1 -0.000001048 0.000000277 -0.000000365 39 1 -0.000000920 0.000000260 -0.000000306 40 1 0.000000398 -0.000000176 0.000000177 41 1 0.000000255 -0.000000190 0.000000129 42 1 0.000000399 -0.000000830 0.000000322 43 1 -0.000000192 -0.000000962 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001407 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000041 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 24 113 DE= 1.82D-12 DEPred=-4.24D-12 R=-4.29D-01 Trust test=-4.29D-01 RLast= 2.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00089 0.00236 0.00294 0.00725 0.01087 Eigenvalues --- 0.01364 0.01560 0.01601 0.01671 0.01834 Eigenvalues --- 0.01914 0.01994 0.01999 0.02112 0.02121 Eigenvalues --- 0.02144 0.02172 0.02203 0.02222 0.02233 Eigenvalues --- 0.02244 0.02247 0.02349 0.02415 0.02491 Eigenvalues --- 0.02516 0.02548 0.02604 0.02623 0.02842 Eigenvalues --- 0.03166 0.03864 0.04259 0.05158 0.05728 Eigenvalues --- 0.05881 0.05939 0.06641 0.06701 0.07491 Eigenvalues --- 0.08393 0.08731 0.09306 0.10797 0.12351 Eigenvalues --- 0.13082 0.14485 0.15785 0.15899 0.15993 Eigenvalues --- 0.16001 0.16006 0.16013 0.16035 0.16111 Eigenvalues --- 0.16938 0.17898 0.19046 0.19829 0.21053 Eigenvalues --- 0.22001 0.22433 0.22844 0.22963 0.23878 Eigenvalues --- 0.24001 0.24314 0.24390 0.24601 0.25006 Eigenvalues --- 0.25199 0.25883 0.26106 0.26886 0.28298 Eigenvalues --- 0.29122 0.29672 0.30826 0.31802 0.32749 Eigenvalues --- 0.33214 0.33845 0.34381 0.35029 0.35128 Eigenvalues --- 0.35245 0.35350 0.35389 0.35455 0.35472 Eigenvalues --- 0.35513 0.35636 0.35660 0.35793 0.35893 Eigenvalues --- 0.36155 0.36320 0.36611 0.41826 0.42745 Eigenvalues --- 0.43448 0.43552 0.44674 0.46136 0.46864 Eigenvalues --- 0.47026 0.48451 0.48938 0.49396 0.49762 Eigenvalues --- 0.50799 0.51612 0.51752 0.53551 0.54420 Eigenvalues --- 0.54780 0.56302 0.57515 0.59209 0.60804 Eigenvalues --- 0.64935 0.68209 1.32460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-3.90611379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41366 0.58634 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 -0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 -0.00000 0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 -0.00000 0.00000 2.74604 R13 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-0.00000 D110 3.14110 -0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.258061D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681372 5.296132 7.291141 2 9 0 -1.137528 7.905039 3.756144 3 9 0 3.818375 9.714336 3.895165 4 8 0 3.133389 5.687218 4.876691 5 1 0 3.391138 5.429055 3.965710 6 7 0 5.358895 7.366257 0.981250 7 7 0 4.540794 5.973087 2.545038 8 7 0 5.011679 7.104853 3.122678 9 7 0 2.004547 7.550151 8.468184 10 7 0 -0.402251 9.353918 15.460030 11 6 0 4.769135 6.181538 1.262309 12 6 0 5.489062 7.920787 2.171435 13 6 0 4.924411 7.275524 4.563120 14 6 0 3.515675 7.001722 5.052188 15 6 0 2.372617 8.051835 4.905978 16 6 0 1.032756 7.532448 4.538641 17 6 0 0.076650 8.366372 4.096381 18 6 0 0.271846 9.799009 4.214822 19 6 0 1.548665 10.216418 4.189298 20 6 0 2.585996 9.405633 4.365756 21 6 0 3.013397 7.630606 6.283467 22 6 0 2.262694 6.939588 7.351494 23 6 0 1.047642 5.495999 8.873045 24 6 0 1.313247 6.747716 9.348476 25 6 0 0.937735 7.291092 10.666802 26 6 0 0.270498 6.511184 11.617387 27 6 0 -0.076365 7.036761 12.849116 28 6 0 0.242480 8.363437 13.153807 29 6 0 0.909711 9.151790 12.212980 30 6 0 1.251802 8.616346 10.983066 31 6 0 -0.114395 8.912075 14.430052 32 1 0 4.500564 5.453289 0.510664 33 1 0 5.907940 8.892231 2.387988 34 1 0 0.829458 6.475489 4.642600 35 1 0 -0.577640 10.416251 4.500421 36 1 0 3.614117 8.436794 6.691005 37 1 0 0.524775 4.685887 9.358420 38 1 0 0.017955 5.479827 11.399626 39 1 0 -0.593024 6.424977 13.579478 40 1 0 1.156575 10.180323 12.449760 41 1 0 1.768517 9.220241 10.247965 42 1 0 5.254257 8.281104 4.805018 43 1 0 5.585835 6.551658 5.046402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220039 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844446 4.941163 4.201223 0.000000 5 H 3.741585 5.165581 4.307103 0.981309 0.000000 6 N 7.591068 7.084760 4.046922 4.790251 4.065934 7 N 5.582119 6.119032 4.042484 2.738451 1.906827 8 N 5.633693 6.233324 2.971551 2.934999 2.478942 9 N 2.563294 5.674672 5.374585 4.200432 5.166619 10 N 9.356166 11.816126 12.316236 11.745318 12.724532 11 C 6.831181 6.639151 4.507387 3.997971 3.126257 12 C 6.899182 6.813460 2.996541 4.225687 3.718795 13 C 4.677328 6.147731 2.759942 2.414291 2.473311 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484158 2.966557 16 C 3.605284 2.336933 3.596439 2.816347 3.211616 17 C 4.712537 1.342690 3.982211 4.138890 4.430659 18 C 5.632620 2.404963 3.561912 5.053051 5.374806 19 C 5.817926 3.570115 2.343115 4.847423 5.134544 20 C 5.124863 4.060547 1.354810 3.793060 4.076942 21 C 2.870447 4.867531 3.270154 2.402118 3.218929 22 C 1.744284 5.041840 4.697401 2.907093 3.875387 23 C 1.715803 6.063095 7.088767 4.511957 5.438602 24 C 2.544649 6.214489 6.694408 4.943120 5.918670 25 C 3.990984 7.241605 7.747597 6.396772 7.375025 26 C 4.709917 8.107066 9.081868 7.369671 8.334120 27 C 6.083627 9.195766 10.124803 8.699618 9.670739 28 C 6.771235 9.509502 10.016706 9.166796 10.146219 29 C 6.299688 8.789975 8.829656 8.412440 9.382627 30 C 4.983840 7.644819 7.617822 7.029081 7.998678 31 C 8.201456 10.770016 11.273604 10.593135 11.572495 32 H 7.344890 6.952143 5.484227 4.581056 3.628878 33 H 7.405182 7.244655 2.704390 4.915678 4.562575 34 H 3.021823 2.588137 4.470169 2.446276 2.848755 35 H 6.253549 2.678360 4.492657 6.023045 6.396033 36 H 3.736232 5.610196 3.080674 3.329115 4.064904 37 H 2.446172 6.671708 8.122823 5.281423 6.152207 38 H 4.436254 8.101828 9.417600 7.231710 8.163580 39 H 6.781618 9.949118 11.138502 9.495733 10.454182 40 H 7.123348 9.274632 8.971255 9.024808 9.977320 41 H 4.914167 7.233160 6.693587 6.572345 7.514833 42 H 5.277914 6.488180 2.223452 3.351338 3.508537 43 H 4.675471 6.978539 3.801551 2.605868 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633501 6.149436 0.000000 10 N 15.709127 14.235895 13.659399 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206127 14.606443 13 C 3.609266 2.432316 1.453140 4.883702 12.305921 14 C 4.483624 2.897371 2.443701 3.775356 11.366888 15 C 4.979092 3.820500 3.322887 3.616141 10.990147 16 C 5.603404 4.325782 4.244953 4.047962 11.164843 17 C 6.213404 5.297458 5.185947 4.847233 11.416528 18 C 6.500180 5.970743 5.560331 5.113776 11.274183 19 C 5.738715 5.446310 4.776190 5.062180 11.470805 20 C 4.827308 4.349554 3.566899 4.539913 11.489787 21 C 5.803856 4.365336 3.776259 2.407746 9.942121 22 C 7.095669 5.406097 5.046495 1.298624 8.870134 23 C 9.185053 7.243852 7.167198 2.301982 7.770077 24 C 9.314522 7.569932 7.250276 1.377212 6.861947 25 C 10.647170 8.982328 8.575868 2.457462 5.387564 26 C 11.821605 10.041538 9.746349 3.742173 4.826969 27 C 13.057445 11.341234 10.977086 4.877123 3.506036 28 C 13.241723 11.693385 11.178231 5.071625 2.591407 29 C 12.212090 10.805463 10.180849 4.217513 3.507909 30 C 10.884266 9.434225 8.843471 2.833377 4.829400 31 C 14.601943 13.098168 12.545892 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348908 14.522739 34 H 5.891922 4.292573 4.494133 4.143770 11.261405 35 H 7.545162 7.054332 6.641086 5.534018 11.012372 36 H 6.065609 4.910970 4.057118 2.556407 9.688556 37 H 10.036437 8.012956 8.054078 3.344586 7.738187 38 H 11.858618 9.955054 9.802339 4.101968 5.627791 39 H 13.965195 12.178635 11.883584 5.842834 3.485909 40 H 12.534161 11.280837 10.550583 4.846629 3.489213 41 H 10.109406 8.807078 8.109419 2.452047 5.647629 42 H 3.933077 3.308093 2.067046 4.951131 12.110999 43 H 4.152172 2.771944 2.082400 5.052841 12.335051 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610772 1.516144 0.000000 15 C 4.745274 4.148147 2.689212 1.559069 0.000000 16 C 5.149742 5.060943 3.900204 2.590422 1.483216 17 C 5.901261 5.761786 4.990850 3.821352 2.454761 18 C 6.482981 5.909526 5.304304 4.364450 2.818431 19 C 5.934556 4.986825 4.492690 3.866262 2.424448 20 C 4.979183 3.930344 3.169306 2.667261 1.473139 21 C 5.513115 4.808526 2.595698 1.470995 1.576550 22 C 6.628352 6.181036 3.869447 2.619280 2.688815 23 C 8.499575 8.397463 6.063951 4.791381 4.901579 24 C 8.811913 8.385907 6.018199 4.834594 4.749608 25 C 10.215440 9.658279 7.290320 6.184933 5.985375 26 C 11.294868 10.883309 8.485624 7.339867 7.199689 27 C 12.588263 12.073456 9.681038 8.584641 8.373848 28 C 12.909648 12.179288 9.843980 8.843320 8.524158 29 C 11.984772 11.104884 8.840733 7.917752 7.532747 30 C 10.620406 9.802194 7.516752 6.550377 6.205312 31 C 14.307136 13.514995 11.199295 10.235780 9.880953 32 H 1.080485 3.134299 4.463472 4.898274 5.531670 33 H 3.148315 1.079842 2.883101 4.049065 4.420978 34 H 5.199406 5.468770 4.173129 2.767750 2.221615 35 H 7.550243 6.961062 6.335666 5.358981 3.802494 36 H 5.990909 4.920183 2.755597 2.180561 2.208130 37 H 9.262752 9.314584 7.004136 5.731684 5.879487 38 H 11.217455 11.002309 8.604397 7.405415 7.370694 39 H 13.435946 13.014325 10.604726 9.483075 9.309742 40 H 12.417726 11.380682 9.210512 8.390050 7.932079 41 H 9.948841 8.986733 6.786682 5.913585 5.501540 42 H 4.146601 2.668468 1.085590 2.172690 2.892508 43 H 3.888874 3.185798 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635576 2.647831 22 C 3.126719 4.172561 4.688121 4.609440 3.885941 23 C 4.788988 5.656712 6.388803 6.668648 6.161771 24 C 4.881494 5.633269 6.062121 6.221288 5.788947 25 C 6.133648 6.713280 6.954215 7.133640 6.847717 26 C 7.192542 7.748861 8.099862 8.398749 8.144049 27 C 8.398800 8.854471 9.072061 9.367144 9.201474 28 C 8.691154 9.058945 9.053573 9.246733 9.154675 29 C 7.844290 8.196954 8.049615 8.119185 8.028281 30 C 6.538610 6.990701 6.940326 6.985960 6.796458 31 C 10.052827 10.349834 10.260934 10.456583 10.431959 32 H 5.707293 6.396439 7.105499 6.703242 5.843656 33 H 5.499250 6.099105 5.993757 4.899130 3.900059 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376972 3.700228 2.720747 37 H 5.620606 6.437068 7.257037 7.639040 7.172958 38 H 7.232993 7.853215 8.386966 8.761689 8.454710 39 H 9.252371 9.702917 9.991440 10.350716 10.192308 40 H 8.343403 8.616009 8.291101 8.269841 8.245879 41 H 5.998864 6.436886 6.242901 6.143952 5.941635 42 H 4.295639 5.226572 5.241830 4.225632 2.928674 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704826 4.230439 32 H 6.346465 7.349428 9.047315 9.483746 10.918718 33 H 5.014463 6.460420 8.787085 8.611535 9.788021 34 H 2.965861 3.099623 4.347835 4.738505 6.080127 35 H 4.882072 5.318205 6.780137 6.366886 7.077233 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853569 2.728393 2.737251 2.159563 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449035 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206920 7.346632 43 H 3.051539 4.062906 6.029329 6.066406 7.330791 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254925 13.654644 12.787390 11.411861 33 H 11.073931 12.193846 12.177025 11.026339 9.779116 34 H 6.997240 8.275412 8.737822 8.029925 6.705457 35 H 8.162113 9.020695 8.931278 7.955793 6.972173 36 H 6.257556 7.314511 7.289796 6.190092 4.902505 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624318 9.729925 9.737914 8.631980 7.368875 43 H 8.451763 9.652885 9.877449 8.943527 7.634838 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464035 4.163096 0.000000 34 H 10.130254 5.620925 6.059282 0.000000 35 H 10.053592 8.144772 6.989117 4.186854 0.000000 36 H 8.603519 6.919805 4.897449 3.974545 5.127156 37 H 6.632546 9.730292 9.760058 5.053164 7.592927 38 H 4.580538 11.775567 11.293629 6.878029 8.504237 39 H 2.671745 14.059968 13.175709 9.049519 9.917649 40 H 2.673083 13.269104 11.201514 8.647806 8.139727 41 H 4.596757 10.792082 8.889413 6.311547 6.322116 42 H 11.039105 5.196736 2.577365 4.781785 6.217930 43 H 11.230186 4.791361 3.556571 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621718 2.248050 0.000000 39 H 8.318563 4.700132 2.453234 0.000000 40 H 6.499436 6.335960 4.949131 4.294179 0.000000 41 H 4.083135 4.785244 4.287364 4.948672 2.478736 42 H 2.504246 7.485123 8.874394 10.706402 8.879196 43 H 3.185299 6.905717 8.515490 10.536020 9.359234 41 42 43 41 H 0.000000 42 H 6.531312 0.000000 43 H 6.982085 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571969367 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2110 1826. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2908. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1174 221. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 2 cycles NFock= 2 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 -0.000000808 0.000000121 -0.000000279 2 9 0.000000320 0.000001396 -0.000000258 3 9 0.000000899 -0.000000264 0.000000377 4 8 -0.000000482 -0.000000112 -0.000000115 5 1 -0.000000471 -0.000000123 -0.000000094 6 7 0.000000360 -0.000000425 0.000000235 7 7 -0.000000067 -0.000000426 0.000000028 8 7 0.000000176 -0.000000559 0.000000157 9 7 -0.000000139 -0.000000138 0.000000010 10 7 -0.000000068 -0.000000017 -0.000000122 11 6 0.000000003 -0.000000368 0.000000131 12 6 0.000000407 -0.000000625 0.000000289 13 6 0.000000061 -0.000000696 0.000000191 14 6 -0.000000067 -0.000000228 0.000000065 15 6 0.000000309 0.000000177 0.000000010 16 6 0.000000226 0.000000617 -0.000000072 17 6 0.000000489 0.000000901 -0.000000071 18 6 0.000000927 0.000000894 0.000000030 19 6 0.000001267 0.000000498 0.000000205 20 6 0.000000779 0.000000045 0.000000224 21 6 0.000000069 -0.000000238 0.000000073 22 6 -0.000000230 -0.000000052 -0.000000058 23 6 -0.000000868 0.000000222 -0.000000293 24 6 -0.000000475 0.000000065 -0.000000125 25 6 -0.000000411 0.000000041 -0.000000121 26 6 -0.000000718 0.000000205 -0.000000356 27 6 -0.000000727 -0.000000011 -0.000000295 28 6 -0.000000218 -0.000000013 -0.000000166 29 6 0.000000218 0.000000003 -0.000000086 30 6 0.000000024 -0.000000180 -0.000000017 31 6 -0.000000275 0.000000185 0.000000302 32 1 -0.000000180 -0.000000168 -0.000000026 33 1 0.000000774 -0.000000809 0.000000428 34 1 -0.000000187 0.000000676 -0.000000223 35 1 0.000001099 0.000001175 0.000000066 36 1 0.000000288 -0.000000479 0.000000190 37 1 -0.000001170 0.000000311 -0.000000419 38 1 -0.000001089 0.000000297 -0.000000372 39 1 -0.000000961 0.000000274 -0.000000302 40 1 0.000000433 -0.000000177 0.000000210 41 1 0.000000283 -0.000000197 0.000000152 42 1 0.000000395 -0.000000836 0.000000320 43 1 -0.000000195 -0.000000961 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001396 RMS 0.000000459 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 0.000000057 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 24 114 DE= -1.82D-12 DEPred=-5.26D-12 R= 3.46D-01 Trust test= 3.46D-01 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00060 0.00296 0.00446 0.00734 0.01073 Eigenvalues --- 0.01313 0.01566 0.01624 0.01673 0.01835 Eigenvalues --- 0.01911 0.01989 0.02001 0.02108 0.02115 Eigenvalues --- 0.02144 0.02173 0.02203 0.02218 0.02233 Eigenvalues --- 0.02236 0.02247 0.02310 0.02404 0.02514 Eigenvalues --- 0.02518 0.02549 0.02601 0.02636 0.02879 Eigenvalues --- 0.03166 0.03902 0.04377 0.05266 0.05721 Eigenvalues --- 0.05889 0.05933 0.06648 0.06692 0.07525 Eigenvalues --- 0.08346 0.08564 0.09289 0.10520 0.12411 Eigenvalues --- 0.13140 0.14085 0.15734 0.15863 0.15993 Eigenvalues --- 0.16001 0.16006 0.16013 0.16037 0.16102 Eigenvalues --- 0.16744 0.17906 0.19056 0.19804 0.21052 Eigenvalues --- 0.21977 0.22521 0.22865 0.22936 0.23834 Eigenvalues --- 0.23981 0.24281 0.24355 0.24601 0.25007 Eigenvalues --- 0.25187 0.25857 0.26072 0.27065 0.28321 Eigenvalues --- 0.29050 0.29653 0.30730 0.31786 0.32752 Eigenvalues --- 0.33171 0.33977 0.34379 0.35030 0.35126 Eigenvalues --- 0.35267 0.35352 0.35387 0.35452 0.35471 Eigenvalues --- 0.35510 0.35629 0.35666 0.35788 0.35898 Eigenvalues --- 0.36156 0.36320 0.36634 0.41597 0.42389 Eigenvalues --- 0.42788 0.43630 0.44772 0.46133 0.46870 Eigenvalues --- 0.47034 0.48456 0.49003 0.49226 0.49763 Eigenvalues --- 0.50788 0.51557 0.51702 0.53550 0.54463 Eigenvalues --- 0.54753 0.56285 0.57484 0.59208 0.60710 Eigenvalues --- 0.64926 0.67972 1.32135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-6.27779733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47578 0.52422 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 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3.14126 D108 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D110 3.14110 0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.480996D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681367 5.296135 7.291139 2 9 0 -1.137527 7.905038 3.756136 3 9 0 3.818375 9.714338 3.895166 4 8 0 3.133389 5.687220 4.876692 5 1 0 3.391142 5.429055 3.965713 6 7 0 5.358891 7.366254 0.981251 7 7 0 4.540804 5.973081 2.545044 8 7 0 5.011681 7.104852 3.122681 9 7 0 2.004545 7.550153 8.468184 10 7 0 -0.402243 9.353913 15.460035 11 6 0 4.769142 6.181531 1.262314 12 6 0 5.489056 7.920788 2.171435 13 6 0 4.924410 7.275526 4.563122 14 6 0 3.515673 7.001724 5.052188 15 6 0 2.372616 8.051836 4.905976 16 6 0 1.032755 7.532449 4.538638 17 6 0 0.076650 8.366373 4.096375 18 6 0 0.271846 9.799010 4.214815 19 6 0 1.548664 10.216419 4.189293 20 6 0 2.585995 9.405634 4.365754 21 6 0 3.013395 7.630608 6.283466 22 6 0 2.262691 6.939591 7.351493 23 6 0 1.047638 5.496002 8.873043 24 6 0 1.313245 6.747718 9.348475 25 6 0 0.937735 7.291093 10.666803 26 6 0 0.270496 6.511184 11.617387 27 6 0 -0.076364 7.036760 12.849117 28 6 0 0.242484 8.363435 13.153810 29 6 0 0.909716 9.151788 12.212984 30 6 0 1.251805 8.616345 10.983068 31 6 0 -0.114389 8.912071 14.430057 32 1 0 4.500576 5.453279 0.510671 33 1 0 5.907926 8.892236 2.387985 34 1 0 0.829458 6.475490 4.642597 35 1 0 -0.577641 10.416252 4.500411 36 1 0 3.614113 8.436798 6.691005 37 1 0 0.524770 4.685890 9.358417 38 1 0 0.017950 5.479828 11.399623 39 1 0 -0.593024 6.424976 13.579477 40 1 0 1.156583 10.180319 12.449766 41 1 0 1.768521 9.220240 10.247969 42 1 0 5.254255 8.281107 4.805018 43 1 0 5.585834 6.551662 5.046406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220037 0.000000 3 F 5.968245 5.277676 0.000000 4 O 2.844445 4.941162 4.201223 0.000000 5 H 3.741584 5.165584 4.307105 0.981309 0.000000 6 N 7.591064 7.084753 4.046923 4.790248 4.065930 7 N 5.582119 6.119039 4.042491 2.738452 1.906827 8 N 5.633692 6.233323 2.971553 2.934999 2.478940 9 N 2.563294 5.674677 5.374585 4.200431 5.166619 10 N 9.356167 11.816139 12.316238 11.745317 12.724532 11 C 6.831179 6.639153 4.507393 3.997969 3.126255 12 C 6.899178 6.813452 2.996539 4.225684 3.718791 13 C 4.677328 6.147731 2.759942 2.414291 2.473310 14 C 3.359555 4.914062 2.964558 1.380167 1.915522 15 C 3.709544 3.696591 2.424019 2.484158 2.966559 16 C 3.605282 2.336933 3.596439 2.816347 3.211619 17 C 4.712536 1.342690 3.982211 4.138890 4.430662 18 C 5.632619 2.404963 3.561912 5.053051 5.374809 19 C 5.817925 3.570116 2.343115 4.847423 5.134547 20 C 5.124862 4.060547 1.354810 3.793060 4.076944 21 C 2.870447 4.867531 3.270153 2.402118 3.218930 22 C 1.744284 5.041842 4.697400 2.907093 3.875387 23 C 1.715803 6.063097 7.088766 4.511956 5.438601 24 C 2.544649 6.214494 6.694407 4.943119 5.918670 25 C 3.990984 7.241613 7.747597 6.396772 7.375025 26 C 4.709917 8.107072 9.081868 7.369670 8.334119 27 C 6.083626 9.195775 10.124803 8.699617 9.670738 28 C 6.771235 9.509513 10.016707 9.166795 10.146219 29 C 6.299688 8.789987 8.829658 8.412439 9.382627 30 C 4.983840 7.644829 7.617823 7.029080 7.998678 31 C 8.201456 10.770029 11.273605 10.593135 11.572495 32 H 7.344888 6.952149 5.484235 4.581055 3.628877 33 H 7.405178 7.244640 2.704380 4.915674 4.562571 34 H 3.021821 2.588137 4.470169 2.446276 2.848758 35 H 6.253549 2.678359 4.492657 6.023045 6.396036 36 H 3.736232 5.610197 3.080673 3.329115 4.064904 37 H 2.446172 6.671709 8.122822 5.281422 6.152206 38 H 4.436253 8.101832 9.417599 7.231708 8.163579 39 H 6.781618 9.949126 11.138502 9.495731 10.454181 40 H 7.123348 9.274645 8.971257 9.024808 9.977320 41 H 4.914167 7.233171 6.693589 6.572344 7.514833 42 H 5.277915 6.488179 2.223451 3.351338 3.508536 43 H 4.675472 6.978539 3.801550 2.605868 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633502 6.149436 0.000000 10 N 15.709126 14.235896 13.659398 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439641 12 C 1.319465 2.198255 1.341084 7.206124 14.606442 13 C 3.609266 2.432315 1.453140 4.883701 12.305919 14 C 4.483622 2.897373 2.443701 3.775355 11.366888 15 C 4.979089 3.820506 3.322888 3.616142 10.990150 16 C 5.603399 4.325789 4.244953 4.047965 11.164850 17 C 6.213398 5.297466 5.185947 4.847237 11.416539 18 C 6.500174 5.970751 5.560331 5.113781 11.274196 19 C 5.738711 5.446318 4.776191 5.062184 11.470814 20 C 4.827306 4.349561 3.566901 4.539915 11.489792 21 C 5.803854 4.365338 3.776259 2.407746 9.942121 22 C 7.095666 5.406098 5.046495 1.298624 8.870134 23 C 9.185049 7.243852 7.167196 2.301982 7.770077 24 C 9.314520 7.569932 7.250275 1.377211 6.861947 25 C 10.647168 8.982329 8.575867 2.457462 5.387564 26 C 11.821602 10.041538 9.746348 3.742173 4.826969 27 C 13.057442 11.341233 10.977085 4.877123 3.506036 28 C 13.241721 11.693386 11.178230 5.071625 2.591408 29 C 12.212089 10.805464 10.180849 4.217513 3.507910 30 C 10.884265 9.434226 8.843471 2.833377 4.829401 31 C 14.601942 13.098168 12.545891 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130206 7.348904 14.522736 34 H 5.891916 4.292579 4.494133 4.143772 11.261411 35 H 7.545157 7.054340 6.641087 5.534025 11.012388 36 H 6.065608 4.910972 4.057119 2.556406 9.688556 37 H 10.036433 8.012955 8.054077 3.344586 7.738187 38 H 11.858614 9.955053 9.802338 4.101968 5.627792 39 H 13.965193 12.178634 11.883583 5.842834 3.485909 40 H 12.534161 11.280839 10.550583 4.846629 3.489213 41 H 10.109405 8.807079 8.109419 2.452047 5.647630 42 H 3.933078 3.308094 2.067046 4.951130 12.110998 43 H 4.152173 2.771941 2.082400 5.052839 12.335046 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610769 1.516144 0.000000 15 C 4.745277 4.148142 2.689212 1.559069 0.000000 16 C 5.149744 5.060936 3.900204 2.590422 1.483215 17 C 5.901264 5.761777 4.990850 3.821352 2.454761 18 C 6.482984 5.909518 5.304304 4.364450 2.818431 19 C 5.934560 4.986819 4.492690 3.866262 2.424448 20 C 4.979187 3.930339 3.169306 2.667261 1.473139 21 C 5.513115 4.808524 2.595698 1.470995 1.576550 22 C 6.628352 6.181034 3.869446 2.619280 2.688815 23 C 8.499573 8.397460 6.063950 4.791381 4.901579 24 C 8.811912 8.385904 6.018198 4.834593 4.749609 25 C 10.215440 9.658277 7.290318 6.184933 5.985377 26 C 11.294867 10.883306 8.485622 7.339866 7.199691 27 C 12.588262 12.073454 9.681036 8.584641 8.373850 28 C 12.909648 12.179286 9.843978 8.843320 8.524161 29 C 11.984772 11.104883 8.840731 7.917751 7.532751 30 C 10.620407 9.802192 7.516750 6.550377 6.205315 31 C 14.307137 13.514993 11.199294 10.235780 9.880957 32 H 1.080485 3.134299 4.463472 4.898274 5.531674 33 H 3.148315 1.079842 2.883102 4.049060 4.420969 34 H 5.199407 5.468764 4.173129 2.767750 2.221615 35 H 7.550246 6.961055 6.335666 5.358982 3.802494 36 H 5.990910 4.920181 2.755597 2.180561 2.208130 37 H 9.262749 9.314581 7.004135 5.731684 5.879487 38 H 11.217453 11.002306 8.604396 7.405415 7.370694 39 H 13.435944 13.014322 10.604725 9.483074 9.309743 40 H 12.417728 11.380680 9.210510 8.390050 7.932083 41 H 9.948842 8.986732 6.786680 5.913585 5.501544 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185801 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061696 3.635576 2.647831 22 C 3.126720 4.172563 4.688123 4.609441 3.885941 23 C 4.788988 5.656714 6.388805 6.668649 6.161771 24 C 4.881497 5.633273 6.062125 6.221292 5.788948 25 C 6.133652 6.713287 6.954222 7.133645 6.847719 26 C 7.192545 7.748866 8.099869 8.398753 8.144050 27 C 8.398804 8.854478 9.072070 9.367150 9.201476 28 C 8.691160 9.058954 9.053584 9.246741 9.154679 29 C 7.844296 8.196964 8.049627 8.119194 8.028286 30 C 6.538616 6.990710 6.940337 6.985968 6.796462 31 C 10.052834 10.349844 10.260946 10.456591 10.431964 32 H 5.707298 6.396445 7.105506 6.703249 5.843663 33 H 5.499238 6.099091 5.993742 4.899116 3.900048 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387564 4.376973 3.700229 2.720747 37 H 5.620606 6.437069 7.257039 7.639041 7.172958 38 H 7.232994 7.853218 8.386970 8.761692 8.454710 39 H 9.252374 9.702923 9.991447 10.350721 10.192310 40 H 8.343410 8.616020 8.291115 8.269851 8.245884 41 H 5.998871 6.436896 6.242913 6.143961 5.941640 42 H 4.295639 5.226571 5.241830 4.225631 2.928673 43 H 4.685114 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509851 4.953686 3.761356 2.419432 30 C 5.114796 4.125740 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704826 4.230439 32 H 6.346466 7.349428 9.047313 9.483746 10.918718 33 H 5.014458 6.460416 8.787081 8.611532 9.788017 34 H 2.965861 3.099623 4.347836 4.738507 6.080130 35 H 4.882073 5.318207 6.780140 6.366892 7.077243 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853568 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719561 4.034854 2.670156 2.141784 42 H 2.762321 4.151344 6.480839 6.206919 7.346632 43 H 3.051539 4.062905 6.029328 6.066404 7.330788 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418753 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254925 13.654644 12.787391 11.411862 33 H 11.073928 12.193843 12.177021 11.026336 9.779112 34 H 6.997242 8.275415 8.737827 8.029930 6.705461 35 H 8.162122 9.020706 8.931292 7.955808 6.972186 36 H 6.257555 7.314511 7.289795 6.190091 4.902504 37 H 2.915355 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624317 9.729924 9.737913 8.631979 7.368874 43 H 8.451760 9.652881 9.877445 8.943522 7.634834 31 32 33 34 35 31 C 0.000000 32 H 15.066866 0.000000 33 H 13.464032 4.163096 0.000000 34 H 10.130259 5.620928 6.059272 0.000000 35 H 10.053608 8.144778 6.989103 4.186854 0.000000 36 H 8.603519 6.919807 4.897446 3.974545 5.127158 37 H 6.632546 9.730289 9.760054 5.053164 7.592929 38 H 4.580539 11.775564 11.293625 6.878030 8.504242 39 H 2.671745 14.059966 13.175706 9.049521 9.917659 40 H 2.673083 13.269106 11.201511 8.647812 8.139745 41 H 4.596757 10.792084 8.889410 6.311552 6.322131 42 H 11.039104 5.196736 2.577366 4.781785 6.217930 43 H 11.230182 4.791359 3.556576 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621718 2.248050 0.000000 39 H 8.318563 4.700131 2.453234 0.000000 40 H 6.499435 6.335959 4.949131 4.294179 0.000000 41 H 4.083134 4.785244 4.287364 4.948672 2.478736 42 H 2.504247 7.485123 8.874394 10.706402 8.879194 43 H 3.185299 6.905716 8.515488 10.536017 9.359229 41 42 43 41 H 0.000000 42 H 6.531311 0.000000 43 H 6.982081 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185736 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3570888546 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000005 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1688 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1174 221. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 Conv=0.11D-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 -0.000000807 0.000000107 -0.000000242 2 9 0.000000373 0.000001404 -0.000000228 3 9 0.000000947 -0.000000266 0.000000348 4 8 -0.000000470 -0.000000164 -0.000000117 5 1 -0.000000483 -0.000000103 -0.000000091 6 7 0.000000423 -0.000000507 0.000000228 7 7 -0.000000218 -0.000000361 0.000000016 8 7 0.000000135 -0.000000594 0.000000166 9 7 -0.000000144 -0.000000088 -0.000000006 10 7 -0.000000111 0.000000031 -0.000000021 11 6 -0.000000028 -0.000000314 0.000000091 12 6 0.000000513 -0.000000651 0.000000315 13 6 0.000000098 -0.000000707 0.000000193 14 6 -0.000000007 -0.000000247 0.000000013 15 6 0.000000331 0.000000094 0.000000091 16 6 0.000000107 0.000000627 -0.000000129 17 6 0.000000504 0.000001011 -0.000000107 18 6 0.000000992 0.000000884 0.000000094 19 6 0.000001040 0.000000426 0.000000206 20 6 0.000000831 0.000000186 0.000000169 21 6 0.000000050 -0.000000226 0.000000090 22 6 -0.000000247 -0.000000085 -0.000000065 23 6 -0.000000847 0.000000178 -0.000000307 24 6 -0.000000479 0.000000038 -0.000000151 25 6 -0.000000397 0.000000057 -0.000000124 26 6 -0.000000748 0.000000179 -0.000000228 27 6 -0.000000650 0.000000279 -0.000000192 28 6 -0.000000254 0.000000026 -0.000000070 29 6 0.000000042 -0.000000138 0.000000140 30 6 -0.000000001 -0.000000092 0.000000051 31 6 -0.000000120 -0.000000032 -0.000000211 32 1 -0.000000197 -0.000000153 -0.000000017 33 1 0.000000808 -0.000000803 0.000000436 34 1 -0.000000188 0.000000639 -0.000000214 35 1 0.000001149 0.000001143 0.000000053 36 1 0.000000313 -0.000000448 0.000000201 37 1 -0.000001173 0.000000304 -0.000000417 38 1 -0.000001072 0.000000273 -0.000000383 39 1 -0.000000921 0.000000281 -0.000000360 40 1 0.000000417 -0.000000225 0.000000160 41 1 0.000000285 -0.000000187 0.000000120 42 1 0.000000400 -0.000000815 0.000000320 43 1 -0.000000194 -0.000000963 0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001404 RMS 0.000000457 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 0.000000021 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 24 115 DE= 1.59D-11 DEPred=-7.48D-12 R=-2.13D+00 Trust test=-2.13D+00 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00078 0.00242 0.00314 0.00729 0.01102 Eigenvalues --- 0.01352 0.01570 0.01618 0.01667 0.01835 Eigenvalues --- 0.01912 0.01990 0.02003 0.02112 0.02120 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02241 0.02246 0.02337 0.02410 0.02500 Eigenvalues --- 0.02516 0.02547 0.02602 0.02625 0.02870 Eigenvalues --- 0.03182 0.03886 0.04242 0.05278 0.05720 Eigenvalues --- 0.05887 0.05946 0.06642 0.06695 0.07557 Eigenvalues --- 0.08377 0.08712 0.09316 0.10730 0.12368 Eigenvalues --- 0.13157 0.14695 0.15769 0.15882 0.15994 Eigenvalues --- 0.16001 0.16006 0.16013 0.16040 0.16110 Eigenvalues --- 0.16896 0.17906 0.19061 0.19869 0.21053 Eigenvalues --- 0.21996 0.22542 0.22844 0.22961 0.23871 Eigenvalues --- 0.24030 0.24286 0.24379 0.24602 0.25006 Eigenvalues --- 0.25196 0.25887 0.26192 0.27073 0.28334 Eigenvalues --- 0.29188 0.29676 0.30832 0.31850 0.32757 Eigenvalues --- 0.33186 0.34020 0.34383 0.35036 0.35126 Eigenvalues --- 0.35294 0.35363 0.35387 0.35459 0.35471 Eigenvalues --- 0.35521 0.35634 0.35664 0.35789 0.35899 Eigenvalues --- 0.36155 0.36337 0.36650 0.41771 0.42737 Eigenvalues --- 0.43038 0.43588 0.44707 0.46136 0.46880 Eigenvalues --- 0.47047 0.48460 0.49132 0.49396 0.49840 Eigenvalues --- 0.50804 0.51599 0.51729 0.53536 0.54580 Eigenvalues --- 0.54815 0.56318 0.57723 0.59209 0.60805 Eigenvalues --- 0.64933 0.68070 1.32725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-4.52262573D-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= 7.79649716D-04 Skip linear search -- no minimum in search direction. 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 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 -0.00000 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2.09413 A7 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28237 A8 1.95571 0.00000 0.00000 0.00000 0.00000 1.95571 A9 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 -0.00000 0.00000 0.00000 0.00000 2.15801 A11 2.12562 -0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 -0.00000 0.00000 -0.00000 -0.00000 1.92730 A13 2.21085 0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 -0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 -0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A19 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A21 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A22 2.01142 -0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 0.00000 0.00000 0.00000 0.00000 2.00318 A24 2.12862 0.00000 0.00000 0.00000 0.00000 2.12862 A25 2.10606 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.557252D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681376 5.296131 7.291143 2 9 0 -1.137530 7.905031 3.756146 3 9 0 3.818370 9.714336 3.895162 4 8 0 3.133393 5.687219 4.876692 5 1 0 3.391141 5.429056 3.965711 6 7 0 5.358896 7.366257 0.981249 7 7 0 4.540794 5.973089 2.545038 8 7 0 5.011680 7.104855 3.122678 9 7 0 2.004547 7.550152 8.468184 10 7 0 -0.402250 9.353918 15.460030 11 6 0 4.769136 6.181539 1.262310 12 6 0 5.489063 7.920789 2.171434 13 6 0 4.924411 7.275528 4.563119 14 6 0 3.515675 7.001723 5.052188 15 6 0 2.372616 8.051834 4.905977 16 6 0 1.032755 7.532444 4.538642 17 6 0 0.076647 8.366367 4.096382 18 6 0 0.271841 9.799004 4.214822 19 6 0 1.548659 10.216415 4.189297 20 6 0 2.585992 9.405632 4.365754 21 6 0 3.013397 7.630607 6.283467 22 6 0 2.262696 6.939589 7.351494 23 6 0 1.047646 5.495999 8.873046 24 6 0 1.313249 6.747716 9.348476 25 6 0 0.937736 7.291093 10.666802 26 6 0 0.270484 6.511189 11.617381 27 6 0 -0.076378 7.036766 12.849110 28 6 0 0.242481 8.363438 13.153807 29 6 0 0.909725 9.151786 12.212986 30 6 0 1.251816 8.616342 10.983072 31 6 0 -0.114394 8.912075 14.430053 32 1 0 4.500566 5.453290 0.510665 33 1 0 5.907941 8.892233 2.387986 34 1 0 0.829460 6.475485 4.642601 35 1 0 -0.577646 10.416245 4.500422 36 1 0 3.614115 8.436797 6.691004 37 1 0 0.524781 4.685885 9.358422 38 1 0 0.017929 5.479836 11.399615 39 1 0 -0.593048 6.424986 13.579467 40 1 0 1.156600 10.180315 12.449771 41 1 0 1.768541 9.220234 10.247976 42 1 0 5.254255 8.281109 4.805016 43 1 0 5.585836 6.551664 5.046402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220038 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844446 4.941163 4.201223 0.000000 5 H 3.741585 5.165581 4.307102 0.981309 0.000000 6 N 7.591069 7.084763 4.046922 4.790252 4.065934 7 N 5.582119 6.119031 4.042482 2.738451 1.906826 8 N 5.633693 6.233325 2.971550 2.934999 2.478942 9 N 2.563294 5.674671 5.374586 4.200432 5.166619 10 N 9.356166 11.816125 12.316238 11.745318 12.724532 11 C 6.831181 6.639152 4.507385 3.997971 3.126257 12 C 6.899182 6.813463 2.996542 4.225688 3.718795 13 C 4.677328 6.147731 2.759942 2.414291 2.473311 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484158 2.966556 16 C 3.605283 2.336933 3.596439 2.816347 3.211616 17 C 4.712537 1.342690 3.982211 4.138890 4.430659 18 C 5.632620 2.404963 3.561912 5.053051 5.374805 19 C 5.817925 3.570115 2.343115 4.847423 5.134543 20 C 5.124863 4.060547 1.354810 3.793060 4.076942 21 C 2.870447 4.867531 3.270155 2.402118 3.218929 22 C 1.744284 5.041839 4.697402 2.907093 3.875387 23 C 1.715803 6.063093 7.088767 4.511957 5.438602 24 C 2.544649 6.214487 6.694409 4.943120 5.918670 25 C 3.990984 7.241604 7.747598 6.396772 7.375025 26 C 4.709917 8.107054 9.081868 7.369672 8.334120 27 C 6.083627 9.195756 10.124803 8.699618 9.670739 28 C 6.771235 9.509501 10.016708 9.166796 10.146219 29 C 6.299688 8.789983 8.829659 8.412439 9.382627 30 C 4.983840 7.644828 7.617825 7.029080 7.998678 31 C 8.201456 10.770016 11.273606 10.593135 11.572495 32 H 7.344890 6.952143 5.484225 4.581056 3.628878 33 H 7.405183 7.244659 2.704392 4.915678 4.562575 34 H 3.021822 2.588137 4.470169 2.446276 2.848755 35 H 6.253548 2.678360 4.492657 6.023045 6.396032 36 H 3.736232 5.610196 3.080676 3.329115 4.064904 37 H 2.446172 6.671707 8.122823 5.281422 6.152207 38 H 4.436254 8.101807 9.417599 7.231711 8.163581 39 H 6.781618 9.949102 11.138501 9.495733 10.454183 40 H 7.123348 9.274647 8.971260 9.024807 9.977319 41 H 4.914167 7.233178 6.693593 6.572344 7.514832 42 H 5.277914 6.488180 2.223453 3.351337 3.508537 43 H 4.675471 6.978539 3.801551 2.605868 2.691622 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206075 6.633501 6.149436 0.000000 10 N 15.709127 14.235895 13.659399 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206128 14.606444 13 C 3.609266 2.432316 1.453140 4.883703 12.305921 14 C 4.483624 2.897370 2.443701 3.775356 11.366888 15 C 4.979094 3.820499 3.322888 3.616141 10.990147 16 C 5.603406 4.325781 4.244953 4.047962 11.164843 17 C 6.213406 5.297457 5.185948 4.847232 11.416528 18 C 6.500182 5.970742 5.560331 5.113775 11.274183 19 C 5.738717 5.446308 4.776190 5.062180 11.470805 20 C 4.827309 4.349553 3.566899 4.539913 11.489788 21 C 5.803857 4.365336 3.776259 2.407746 9.942121 22 C 7.095669 5.406096 5.046495 1.298624 8.870134 23 C 9.185053 7.243852 7.167198 2.301982 7.770077 24 C 9.314523 7.569932 7.250276 1.377212 6.861947 25 C 10.647171 8.982328 8.575868 2.457462 5.387564 26 C 11.821606 10.041539 9.746351 3.742174 4.826969 27 C 13.057446 11.341234 10.977088 4.877123 3.506036 28 C 13.241723 11.693385 11.178231 5.071625 2.591407 29 C 12.212090 10.805462 10.180848 4.217513 3.507909 30 C 10.884267 9.434223 8.843470 2.833377 4.829400 31 C 14.601944 13.098167 12.545892 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348909 14.522740 34 H 5.891923 4.292572 4.494133 4.143769 11.261406 35 H 7.545165 7.054331 6.641087 5.534017 11.012371 36 H 6.065609 4.910970 4.057118 2.556407 9.688556 37 H 10.036437 8.012955 8.054078 3.344586 7.738187 38 H 11.858619 9.955056 9.802342 4.101969 5.627791 39 H 13.965197 12.178636 11.883587 5.842834 3.485909 40 H 12.534161 11.280836 10.550581 4.846628 3.489212 41 H 10.109406 8.807076 8.109417 2.452046 5.647629 42 H 3.933077 3.308093 2.067046 4.951131 12.110999 43 H 4.152172 2.771945 2.082400 5.052841 12.335050 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610773 1.516144 0.000000 15 C 4.745274 4.148149 2.689212 1.559068 0.000000 16 C 5.149742 5.060945 3.900204 2.590422 1.483216 17 C 5.901262 5.761788 4.990850 3.821352 2.454761 18 C 6.482981 5.909529 5.304305 4.364450 2.818431 19 C 5.934555 4.986828 4.492690 3.866261 2.424448 20 C 4.979182 3.930346 3.169306 2.667261 1.473140 21 C 5.513115 4.808527 2.595698 1.470995 1.576550 22 C 6.628352 6.181037 3.869447 2.619280 2.688815 23 C 8.499575 8.397464 6.063951 4.791381 4.901579 24 C 8.811913 8.385908 6.018199 4.834594 4.749608 25 C 10.215440 9.658280 7.290320 6.184934 5.985375 26 C 11.294868 10.883310 8.485626 7.339867 7.199687 27 C 12.588263 12.073458 9.681040 8.584642 8.373846 28 C 12.909648 12.179289 9.843980 8.843320 8.524158 29 C 11.984771 11.104884 8.840730 7.917751 7.532750 30 C 10.620406 9.802194 7.516749 6.550377 6.205315 31 C 14.307137 13.514995 11.199295 10.235780 9.880954 32 H 1.080485 3.134299 4.463472 4.898273 5.531670 33 H 3.148315 1.079842 2.883101 4.049066 4.420981 34 H 5.199406 5.468772 4.173129 2.767750 2.221615 35 H 7.550243 6.961066 6.335666 5.358981 3.802494 36 H 5.990909 4.920183 2.755597 2.180561 2.208130 37 H 9.262751 9.314584 7.004135 5.731684 5.879486 38 H 11.217456 11.002312 8.604402 7.405417 7.370688 39 H 13.435946 13.014327 10.604730 9.483076 9.309738 40 H 12.417726 11.380681 9.210508 8.390049 7.932084 41 H 9.948841 8.986732 6.786677 5.913584 5.501546 42 H 4.146601 2.668467 1.085590 2.172690 2.892508 43 H 3.888874 3.185797 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635575 2.647831 22 C 3.126719 4.172561 4.688120 4.609439 3.885941 23 C 4.788987 5.656711 6.388801 6.668647 6.161771 24 C 4.881494 5.633268 6.062119 6.221287 5.788947 25 C 6.133647 6.713279 6.954213 7.133639 6.847717 26 C 7.192536 7.748851 8.099853 8.398742 8.144045 27 C 8.398795 8.854463 9.072053 9.367138 9.201471 28 C 8.691154 9.058944 9.053572 9.246733 9.154676 29 C 7.844295 8.196961 8.049622 8.119191 8.028285 30 C 6.538616 6.990709 6.940335 6.985966 6.796462 31 C 10.052828 10.349833 10.260933 10.456583 10.431960 32 H 5.707293 6.396439 7.105499 6.703241 5.843655 33 H 5.499253 6.099110 5.993762 4.899134 3.900062 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376972 3.700228 2.720747 37 H 5.620606 6.437067 7.257036 7.639040 7.172958 38 H 7.232981 7.853198 8.386950 8.761678 8.454704 39 H 9.252363 9.702905 9.991427 10.350707 10.192304 40 H 8.343412 8.616021 8.291115 8.269852 8.245886 41 H 5.998876 6.436902 6.242918 6.143966 5.941644 42 H 4.295639 5.226572 5.241830 4.225631 2.928674 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796157 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704826 4.230439 32 H 6.346465 7.349428 9.047315 9.483746 10.918718 33 H 5.014464 6.460422 8.787086 8.611537 9.788022 34 H 2.965861 3.099623 4.347835 4.738504 6.080127 35 H 4.882071 5.318204 6.780136 6.366884 7.077231 36 H 1.084846 2.122314 4.471730 3.899890 4.927739 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141513 5.894714 4.628747 3.402129 41 H 4.449035 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206920 7.346633 43 H 3.051539 4.062906 6.029329 6.066406 7.330791 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654643 12.787390 11.411861 33 H 11.073934 12.193849 12.177026 11.026339 9.779116 34 H 6.997234 8.275408 8.737822 8.029929 6.705462 35 H 8.162101 9.020684 8.931277 7.955801 6.972183 36 H 6.257558 7.314513 7.289796 6.190091 4.902503 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624321 9.729928 9.737914 8.631978 7.368872 43 H 8.451768 9.652888 9.877449 8.943522 7.634833 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464036 4.163096 0.000000 34 H 10.130254 5.620925 6.059284 0.000000 35 H 10.053591 8.144772 6.989122 4.186854 0.000000 36 H 8.603519 6.919805 4.897450 3.974545 5.127155 37 H 6.632546 9.730291 9.760058 5.053163 7.592926 38 H 4.580538 11.775566 11.293633 6.878018 8.504217 39 H 2.671745 14.059967 13.175713 9.049511 9.917633 40 H 2.673083 13.269104 11.201514 8.647814 8.139743 41 H 4.596757 10.792082 8.889412 6.311557 6.322137 42 H 11.039105 5.196735 2.577365 4.781785 6.217929 43 H 11.230186 4.791361 3.556570 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621721 2.248049 0.000000 39 H 8.318565 4.700132 2.453234 0.000000 40 H 6.499433 6.335960 4.949131 4.294179 0.000000 41 H 4.083131 4.785244 4.287364 4.948671 2.478736 42 H 2.504246 7.485123 8.874400 10.706406 8.879191 43 H 3.185299 6.905717 8.515499 10.536027 9.359226 41 42 43 41 H 0.000000 42 H 6.531306 0.000000 43 H 6.982075 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571896829 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000017 -0.000012 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2168. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3442 1160. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2168. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3286 2683. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 3 cycles NFock= 3 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 -0.000000787 0.000000141 -0.000000274 2 9 0.000000267 0.000001393 -0.000000273 3 9 0.000000847 -0.000000283 0.000000388 4 8 -0.000000462 -0.000000110 -0.000000170 5 1 -0.000000501 -0.000000138 -0.000000064 6 7 0.000000376 -0.000000450 0.000000182 7 7 -0.000000092 -0.000000329 0.000000025 8 7 0.000000176 -0.000000557 0.000000209 9 7 -0.000000114 -0.000000131 -0.000000044 10 7 -0.000000105 0.000000027 -0.000000001 11 6 -0.000000038 -0.000000413 0.000000105 12 6 0.000000440 -0.000000652 0.000000374 13 6 0.000000063 -0.000000683 0.000000165 14 6 -0.000000103 -0.000000195 0.000000087 15 6 0.000000261 0.000000192 -0.000000066 16 6 0.000000305 0.000000614 -0.000000015 17 6 0.000000531 0.000000826 -0.000000035 18 6 0.000000859 0.000000894 0.000000012 19 6 0.000001314 0.000000625 0.000000178 20 6 0.000000875 -0.000000090 0.000000268 21 6 0.000000074 -0.000000248 0.000000094 22 6 -0.000000230 -0.000000038 -0.000000068 23 6 -0.000000874 0.000000192 -0.000000310 24 6 -0.000000478 0.000000068 -0.000000115 25 6 -0.000000410 0.000000046 -0.000000119 26 6 -0.000000707 0.000000172 -0.000000307 27 6 -0.000000664 0.000000127 -0.000000223 28 6 -0.000000257 0.000000043 -0.000000031 29 6 0.000000104 -0.000000052 0.000000013 30 6 -0.000000003 -0.000000123 -0.000000003 31 6 -0.000000167 0.000000034 -0.000000084 32 1 -0.000000183 -0.000000161 -0.000000029 33 1 0.000000788 -0.000000805 0.000000431 34 1 -0.000000187 0.000000731 -0.000000230 35 1 0.000001090 0.000001182 0.000000063 36 1 0.000000272 -0.000000488 0.000000187 37 1 -0.000001172 0.000000305 -0.000000409 38 1 -0.000001048 0.000000277 -0.000000367 39 1 -0.000000912 0.000000261 -0.000000322 40 1 0.000000401 -0.000000199 0.000000167 41 1 0.000000254 -0.000000191 0.000000125 42 1 0.000000393 -0.000000857 0.000000315 43 1 -0.000000195 -0.000000960 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001393 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000042 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 24 116 DE= 1.36D-12 DEPred=-1.56D-12 R=-8.76D-01 Trust test=-8.76D-01 RLast= 4.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00083 0.00299 0.00347 0.00715 0.01118 Eigenvalues --- 0.01346 0.01567 0.01619 0.01673 0.01835 Eigenvalues --- 0.01913 0.01994 0.02011 0.02110 0.02117 Eigenvalues --- 0.02144 0.02173 0.02202 0.02221 0.02233 Eigenvalues --- 0.02241 0.02246 0.02340 0.02409 0.02496 Eigenvalues --- 0.02516 0.02546 0.02603 0.02628 0.02856 Eigenvalues --- 0.03169 0.03867 0.04272 0.05247 0.05723 Eigenvalues --- 0.05895 0.05940 0.06642 0.06693 0.07528 Eigenvalues --- 0.08370 0.08665 0.09300 0.10692 0.12537 Eigenvalues --- 0.13146 0.14493 0.15773 0.15877 0.15994 Eigenvalues --- 0.16001 0.16006 0.16012 0.16038 0.16106 Eigenvalues --- 0.16847 0.17905 0.19048 0.19852 0.21052 Eigenvalues --- 0.21989 0.22562 0.22859 0.22961 0.23861 Eigenvalues --- 0.24025 0.24321 0.24366 0.24607 0.25006 Eigenvalues --- 0.25198 0.25871 0.26138 0.27004 0.28337 Eigenvalues --- 0.29164 0.29692 0.30727 0.31810 0.32756 Eigenvalues --- 0.33200 0.34020 0.34382 0.35033 0.35138 Eigenvalues --- 0.35313 0.35367 0.35388 0.35463 0.35471 Eigenvalues --- 0.35519 0.35634 0.35664 0.35786 0.35898 Eigenvalues --- 0.36157 0.36329 0.36681 0.41795 0.42722 Eigenvalues --- 0.43012 0.43564 0.44945 0.46136 0.46874 Eigenvalues --- 0.47029 0.48458 0.49106 0.49348 0.49799 Eigenvalues --- 0.50782 0.51606 0.51725 0.53533 0.54533 Eigenvalues --- 0.54772 0.56305 0.57708 0.59206 0.60883 Eigenvalues --- 0.64929 0.68017 1.32550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.57942094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.30631030D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 -0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 0.00000 0.00000 -0.00000 -0.00000 2.04182 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R20 2.06580 -0.00000 0.00000 -0.00000 -0.00000 2.06580 R21 2.94621 -0.00000 0.00000 0.00000 0.00000 2.94622 R22 2.77978 -0.00000 0.00000 -0.00000 -0.00000 2.77978 R23 2.80287 -0.00000 0.00000 -0.00000 -0.00000 2.80287 R24 2.78383 -0.00000 0.00000 -0.00000 -0.00000 2.78383 R25 2.97925 0.00000 0.00000 -0.00000 -0.00000 2.97925 R26 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74146 0.00000 0.00000 -0.00000 -0.00000 2.74146 R29 2.53896 0.00000 0.00000 0.00000 0.00000 2.53896 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51026 -0.00000 0.00000 0.00000 0.00000 2.51026 R32 2.79126 -0.00000 0.00000 0.00000 0.00000 2.79126 R33 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R34 2.57958 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00001 0.00001 1.21497 D78 -1.95158 -0.00000 0.00000 0.00000 0.00000 -1.95157 D79 -2.71208 0.00000 0.00000 0.00001 0.00001 -2.71207 D80 0.40456 0.00000 0.00000 0.00000 0.00000 0.40456 D81 0.00756 -0.00000 0.00000 0.00000 0.00000 0.00756 D82 -3.13545 0.00000 0.00000 -0.00000 -0.00000 -3.13545 D83 -3.13925 -0.00000 0.00000 0.00001 0.00001 -3.13923 D84 0.00093 0.00000 0.00000 0.00001 0.00001 0.00093 D85 -3.10785 0.00000 0.00000 0.00011 0.00011 -3.10774 D86 0.03387 0.00000 0.00000 0.00011 0.00011 0.03397 D87 0.03523 0.00000 0.00000 0.00011 0.00011 0.03534 D88 -3.10624 0.00000 0.00000 0.00011 0.00011 -3.10613 D89 -3.14006 -0.00000 0.00000 0.00001 0.00001 -3.14005 D90 0.00379 0.00000 0.00000 0.00001 0.00001 0.00381 D91 0.00141 -0.00000 0.00000 0.00001 0.00001 0.00142 D92 -3.13792 0.00000 0.00000 0.00001 0.00001 -3.13791 D93 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D94 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D95 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D96 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14116 D97 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13839 -0.00000 0.00000 -0.00001 -0.00001 3.13838 D100 -0.00201 -0.00000 0.00000 -0.00001 -0.00001 -0.00202 D101 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D103 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D104 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D105 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D108 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 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=-2.415400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681354 5.296135 7.291134 2 9 0 -1.137517 7.905094 3.756138 3 9 0 3.818409 9.714330 3.895183 4 8 0 3.133367 5.687217 4.876684 5 1 0 3.391115 5.429054 3.965703 6 7 0 5.358889 7.366245 0.981251 7 7 0 4.540781 5.973074 2.545035 8 7 0 5.011677 7.104833 3.122679 9 7 0 2.004547 7.550148 8.468185 10 7 0 -0.402265 9.353914 15.460027 11 6 0 4.769121 6.181530 1.262306 12 6 0 5.489064 7.920768 2.171439 13 6 0 4.924410 7.275500 4.563121 14 6 0 3.515670 7.001714 5.052188 15 6 0 2.372626 8.051844 4.905983 16 6 0 1.032759 7.532475 4.538643 17 6 0 0.076665 8.366412 4.096379 18 6 0 0.271879 9.799046 4.214820 19 6 0 1.548703 10.216439 4.189303 20 6 0 2.586024 9.405641 4.365765 21 6 0 3.013401 7.630599 6.283469 22 6 0 2.262689 6.939586 7.351493 23 6 0 1.047626 5.496001 8.873040 24 6 0 1.313242 6.747714 9.348475 25 6 0 0.937733 7.291089 10.666802 26 6 0 0.270587 6.511148 11.617425 27 6 0 -0.076279 7.036725 12.849153 28 6 0 0.242472 8.363433 13.153806 29 6 0 0.909614 9.151817 12.212942 30 6 0 1.251709 8.616372 10.983029 31 6 0 -0.114407 8.912071 14.430050 32 1 0 4.500543 5.453287 0.510659 33 1 0 5.907951 8.892208 2.387995 34 1 0 0.829447 6.475519 4.642602 35 1 0 -0.577600 10.416299 4.500414 36 1 0 3.614131 8.436778 6.691011 37 1 0 0.524745 4.685895 9.358408 38 1 0 0.018125 5.479764 11.399697 39 1 0 -0.592866 6.424916 13.579545 40 1 0 1.156407 10.180373 12.449693 41 1 0 1.768357 9.220292 10.247901 42 1 0 5.254270 8.281075 4.805024 43 1 0 5.585824 6.551623 5.046400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220048 0.000000 3 F 5.968244 5.277677 0.000000 4 O 2.844443 4.941159 4.201222 0.000000 5 H 3.741583 5.165578 4.307104 0.981310 0.000000 6 N 7.591064 7.084748 4.046923 4.790249 4.065932 7 N 5.582117 6.119031 4.042489 2.738452 1.906827 8 N 5.633690 6.233320 2.971553 2.934999 2.478941 9 N 2.563294 5.674675 5.374582 4.200431 5.166619 10 N 9.356166 11.816120 12.316233 11.745318 12.724532 11 C 6.831178 6.639145 4.507391 3.997970 3.126256 12 C 6.899177 6.813450 2.996539 4.225685 3.718792 13 C 4.677323 6.147729 2.759941 2.414291 2.473311 14 C 3.359554 4.914061 2.964557 1.380167 1.915521 15 C 3.709547 3.696591 2.424019 2.484159 2.966559 16 C 3.605288 2.336933 3.596440 2.816346 3.211617 17 C 4.712547 1.342690 3.982212 4.138888 4.430657 18 C 5.632632 2.404962 3.561912 5.053050 5.374804 19 C 5.817934 3.570116 2.343114 4.847423 5.134543 20 C 5.124866 4.060547 1.354810 3.793059 4.076943 21 C 2.870447 4.867533 3.270150 2.402118 3.218930 22 C 1.744284 5.041844 4.697398 2.907092 3.875387 23 C 1.715803 6.063107 7.088765 4.511954 5.438600 24 C 2.544649 6.214498 6.694405 4.943118 5.918669 25 C 3.990983 7.241613 7.747595 6.396771 7.375024 26 C 4.709916 8.107138 9.081874 7.369665 8.334115 27 C 6.083626 9.195826 10.124808 8.699613 9.670735 28 C 6.771234 9.509501 10.016703 9.166796 10.146219 29 C 6.299687 8.789915 8.829645 8.412444 9.382631 30 C 4.983840 7.644755 7.617809 7.029085 7.998682 31 C 8.201455 10.770012 11.273601 10.593135 11.572495 32 H 7.344888 6.952137 5.484232 4.581056 3.628877 33 H 7.405177 7.244642 2.704383 4.915675 4.562572 34 H 3.021823 2.588136 4.470171 2.446276 2.848759 35 H 6.253565 2.678359 4.492657 6.023046 6.396032 36 H 3.736231 5.610199 3.080669 3.329114 4.064904 37 H 2.446172 6.671716 8.122821 5.281421 6.152205 38 H 4.436252 8.101958 9.417613 7.231698 8.163571 39 H 6.781617 9.949216 11.138512 9.495725 10.454176 40 H 7.123348 9.274529 8.971237 9.024815 9.977326 41 H 4.914168 7.233038 6.693564 6.572354 7.514841 42 H 5.277911 6.488179 2.223450 3.351337 3.508536 43 H 4.675465 6.978537 3.801549 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633502 6.149437 0.000000 10 N 15.709127 14.235898 13.659403 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439641 12 C 1.319465 2.198255 1.341084 7.206125 14.606445 13 C 3.609266 2.432315 1.453140 4.883703 12.305926 14 C 4.483622 2.897373 2.443701 3.775356 11.366889 15 C 4.979090 3.820505 3.322890 3.616139 10.990143 16 C 5.603399 4.325786 4.244953 4.047960 11.164835 17 C 6.213393 5.297458 5.185944 4.847237 11.416524 18 C 6.500166 5.970743 5.560327 5.113785 11.274187 19 C 5.738704 5.446310 4.776187 5.062187 11.470808 20 C 4.827303 4.349557 3.566900 4.539914 11.489786 21 C 5.803854 4.365338 3.776259 2.407746 9.942122 22 C 7.095666 5.406097 5.046495 1.298624 8.870134 23 C 9.185049 7.243851 7.167195 2.301982 7.770076 24 C 9.314519 7.569932 7.250275 1.377211 6.861947 25 C 10.647168 8.982329 8.575868 2.457463 5.387564 26 C 11.821599 10.041531 9.746338 3.742172 4.826969 27 C 13.057440 11.341228 10.977078 4.877122 3.506036 28 C 13.241722 11.693387 11.178233 5.071625 2.591408 29 C 12.212093 10.805471 10.180862 4.217515 3.507909 30 C 10.884269 9.434234 8.843484 2.833380 4.829400 31 C 14.601943 13.098170 12.545895 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348905 14.522741 34 H 5.891921 4.292580 4.494136 4.143762 11.261391 35 H 7.545148 7.054331 6.641083 5.534032 11.012380 36 H 6.065607 4.910971 4.057118 2.556408 9.688561 37 H 10.036433 8.012954 8.054076 3.344586 7.738184 38 H 11.858608 9.955039 9.802318 4.101965 5.627792 39 H 13.965189 12.178625 11.883570 5.842833 3.485910 40 H 12.534167 11.280851 10.550604 4.846631 3.489212 41 H 10.109412 8.807094 8.109443 2.452051 5.647629 42 H 3.933077 3.308093 2.067046 4.951132 12.111006 43 H 4.152174 2.771942 2.082400 5.052841 12.335058 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610770 1.516144 0.000000 15 C 4.745276 4.148144 2.689213 1.559070 0.000000 16 C 5.149742 5.060937 3.900203 2.590422 1.483215 17 C 5.901256 5.761776 4.990849 3.821352 2.454760 18 C 6.482973 5.909514 5.304304 4.364451 2.818432 19 C 5.934551 4.986815 4.492690 3.866262 2.424449 20 C 4.979183 3.930338 3.169306 2.667261 1.473139 21 C 5.513115 4.808524 2.595698 1.470995 1.576549 22 C 6.628352 6.181034 3.869446 2.619280 2.688814 23 C 8.499572 8.397459 6.063948 4.791380 4.901581 24 C 8.811911 8.385904 6.018197 4.834593 4.749608 25 C 10.215439 9.658277 7.290319 6.184933 5.985374 26 C 11.294864 10.883299 8.485606 7.339861 7.199706 27 C 12.588260 12.073449 9.681024 8.584637 8.373861 28 C 12.909648 12.179288 9.843983 8.843321 8.524155 29 C 11.984775 11.104892 8.840753 7.917757 7.532728 30 C 10.620409 9.802202 7.516773 6.550383 6.205290 31 C 14.307137 13.514996 11.199300 10.235782 9.880950 32 H 1.080485 3.134299 4.463472 4.898274 5.531673 33 H 3.148314 1.079842 2.883102 4.049061 4.420973 34 H 5.199410 5.468768 4.173130 2.767750 2.221615 35 H 7.550235 6.961050 6.335667 5.358984 3.802495 36 H 5.990908 4.920180 2.755597 2.180561 2.208129 37 H 9.262749 9.314580 7.004133 5.731683 5.879487 38 H 11.217447 11.002291 8.604363 7.405405 7.370725 39 H 13.435941 13.014312 10.604702 9.483068 9.309764 40 H 12.417732 11.380696 9.210546 8.390059 7.932048 41 H 9.948847 8.986749 6.786722 5.913596 5.501499 42 H 4.146601 2.668467 1.085590 2.172690 2.892510 43 H 3.888874 3.185801 1.093172 2.118526 3.548947 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450716 0.000000 19 C 2.755340 2.366037 1.343558 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641399 3.734863 4.061701 3.635580 2.647831 22 C 3.126719 4.172566 4.688130 4.609446 3.885942 23 C 4.788991 5.656723 6.388818 6.668658 6.161775 24 C 4.881495 5.633278 6.062135 6.221298 5.788950 25 C 6.133647 6.713287 6.954229 7.133650 6.847720 26 C 7.192577 7.748920 8.099929 8.398796 8.144072 27 C 8.398828 8.854520 9.072119 9.367185 9.201494 28 C 8.691149 9.058945 9.053581 9.246739 9.154676 29 C 7.844252 8.196906 8.049570 8.119153 8.028260 30 C 6.538568 6.990648 6.940277 6.985924 6.796434 31 C 10.052821 10.349832 10.260940 10.456588 10.431959 32 H 5.707295 6.396435 7.105493 6.703238 5.843657 33 H 5.499242 6.099093 5.993742 4.899116 3.900050 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387566 4.376979 3.700234 2.720748 37 H 5.620608 6.437076 7.257050 7.639049 7.172960 38 H 7.233060 7.853319 8.387076 8.761766 8.454750 39 H 9.252418 9.702995 9.991527 10.350778 10.192340 40 H 8.343342 8.615925 8.291016 8.269779 8.245842 41 H 5.998787 6.436782 6.242794 6.143872 5.941587 42 H 4.295639 5.226572 5.241831 4.225633 2.928675 43 H 4.685114 5.877656 6.282937 5.519406 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101417 4.727601 3.027535 2.508233 1.398955 27 C 7.280592 5.975322 4.409815 3.777439 2.419830 28 C 7.444234 6.306778 5.214921 4.270555 2.796157 29 C 6.472918 5.509852 4.953684 3.761356 2.419431 30 C 5.114799 4.125742 3.772323 2.483433 1.398198 31 C 8.819985 7.723163 6.625724 5.704825 4.230439 32 H 6.346465 7.349428 9.047313 9.483745 10.918717 33 H 5.014459 6.460417 8.787080 8.611532 9.788019 34 H 2.965858 3.099618 4.347834 4.738500 6.080121 35 H 4.882080 5.318217 6.780159 6.366906 7.077254 36 H 1.084846 2.122314 4.471730 3.899890 4.927741 37 H 4.931526 3.482425 1.079472 2.207470 2.944400 38 H 6.306628 4.853566 2.728394 2.737250 2.159562 39 H 8.227487 6.870786 5.070038 4.651817 3.402507 40 H 6.926189 6.141515 5.894711 4.628747 3.402129 41 H 4.449042 3.719565 4.034853 2.670157 2.141784 42 H 2.762320 4.151344 6.480836 6.206919 7.346633 43 H 3.051539 4.062904 6.029323 6.066403 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418753 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254924 13.654643 12.787390 11.411861 33 H 11.073920 12.193837 12.177025 11.026349 9.779125 34 H 6.997267 8.275432 8.737811 8.029884 6.705413 35 H 8.162198 9.020770 8.931292 7.955741 6.972116 36 H 6.257547 7.314506 7.289800 6.190106 4.902521 37 H 2.915357 4.251227 5.292354 5.314222 4.314687 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864863 3.392170 2.145581 1.082616 42 H 8.624300 9.729912 9.737919 8.632004 7.368899 43 H 8.451730 9.652859 9.877453 8.943560 7.634874 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464037 4.163096 0.000000 34 H 10.130241 5.620931 6.059278 0.000000 35 H 10.053603 8.144764 6.989102 4.186854 0.000000 36 H 8.603524 6.919805 4.897446 3.974542 5.127166 37 H 6.632543 9.730289 9.760053 5.053160 7.592945 38 H 4.580539 11.775564 11.293609 6.878088 8.504373 39 H 2.671745 14.059966 13.175695 9.049557 9.917761 40 H 2.673083 13.269104 11.201532 8.647746 8.139624 41 H 4.596757 10.792083 8.889432 6.311474 6.321990 42 H 11.039112 5.196735 2.577365 4.781785 6.217932 43 H 11.230193 4.791360 3.556575 4.774094 7.295315 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621700 2.248055 0.000000 39 H 8.318552 4.700132 2.453235 0.000000 40 H 6.499458 6.335956 4.949131 4.294179 0.000000 41 H 4.083165 4.785240 4.287364 4.948672 2.478735 42 H 2.504246 7.485121 8.874360 10.706379 8.879234 43 H 3.185298 6.905713 8.515429 10.535977 9.359290 41 42 43 41 H 0.000000 42 H 6.531357 0.000000 43 H 6.982152 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185739 0.0636832 0.0615257 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572282635 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000079 0.000062 -0.000041 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2244 190. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1764 1325. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 5 cycles NFock= 5 Conv=0.19D-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 -0.000000821 -0.000000008 -0.000000148 2 9 0.000000500 0.000001448 -0.000000197 3 9 0.000001136 -0.000000271 0.000000284 4 8 -0.000000420 -0.000000262 -0.000000377 5 1 -0.000000529 -0.000000054 0.000000100 6 7 0.000000442 -0.000000446 0.000000285 7 7 -0.000000211 -0.000000415 -0.000000109 8 7 0.000000166 -0.000000405 0.000000361 9 7 -0.000000132 -0.000000109 0.000000021 10 7 -0.000000128 0.000000023 0.000000052 11 6 -0.000000092 -0.000000498 0.000000120 12 6 0.000000522 -0.000000661 0.000000180 13 6 0.000000099 -0.000000715 0.000000103 14 6 -0.000000153 -0.000000040 0.000000106 15 6 0.000000534 -0.000000044 -0.000000097 16 6 0.000000058 0.000000713 -0.000000133 17 6 0.000000290 0.000000851 -0.000000158 18 6 0.000001161 0.000001002 0.000000168 19 6 0.000001010 0.000000478 0.000000178 20 6 0.000000553 0.000000139 0.000000240 21 6 0.000000080 -0.000000264 0.000000186 22 6 -0.000000235 0.000000021 -0.000000060 23 6 -0.000000843 0.000000234 -0.000000393 24 6 -0.000000487 0.000000007 -0.000000113 25 6 -0.000000387 0.000000047 -0.000000143 26 6 -0.000000719 0.000000181 -0.000000348 27 6 -0.000000706 0.000000271 -0.000000118 28 6 -0.000000286 -0.000000020 -0.000000002 29 6 0.000000099 -0.000000035 0.000000143 30 6 0.000000005 -0.000000190 0.000000024 31 6 -0.000000105 0.000000015 -0.000000288 32 1 -0.000000205 -0.000000160 -0.000000025 33 1 0.000000799 -0.000000774 0.000000502 34 1 -0.000000181 0.000000570 -0.000000235 35 1 0.000001145 0.000001100 0.000000044 36 1 0.000000307 -0.000000427 0.000000216 37 1 -0.000001172 0.000000317 -0.000000403 38 1 -0.000001091 0.000000283 -0.000000383 39 1 -0.000000926 0.000000288 -0.000000361 40 1 0.000000418 -0.000000239 0.000000169 41 1 0.000000296 -0.000000190 0.000000107 42 1 0.000000405 -0.000000773 0.000000348 43 1 -0.000000196 -0.000000988 0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001448 RMS 0.000000465 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 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 24 117 DE= -3.64D-12 DEPred=-2.42D-11 R= 1.51D-01 Trust test= 1.51D-01 RLast= 2.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00088 0.00293 0.00340 0.00717 0.01119 Eigenvalues --- 0.01357 0.01567 0.01620 0.01662 0.01835 Eigenvalues --- 0.01912 0.01994 0.02016 0.02113 0.02120 Eigenvalues --- 0.02144 0.02173 0.02203 0.02220 0.02233 Eigenvalues --- 0.02239 0.02247 0.02332 0.02412 0.02501 Eigenvalues --- 0.02514 0.02547 0.02602 0.02625 0.02852 Eigenvalues --- 0.03181 0.03879 0.04334 0.05263 0.05722 Eigenvalues --- 0.05897 0.05945 0.06644 0.06695 0.07551 Eigenvalues --- 0.08374 0.08653 0.09305 0.10677 0.12309 Eigenvalues --- 0.13173 0.14556 0.15772 0.15887 0.15994 Eigenvalues --- 0.16002 0.16006 0.16013 0.16040 0.16109 Eigenvalues --- 0.16825 0.17901 0.19055 0.19835 0.21049 Eigenvalues --- 0.21993 0.22550 0.22838 0.22959 0.23871 Eigenvalues --- 0.24011 0.24311 0.24374 0.24606 0.25007 Eigenvalues --- 0.25227 0.25876 0.26166 0.27109 0.28328 Eigenvalues --- 0.29216 0.29696 0.30775 0.31826 0.32763 Eigenvalues --- 0.33200 0.34032 0.34381 0.35028 0.35130 Eigenvalues --- 0.35286 0.35363 0.35388 0.35460 0.35472 Eigenvalues --- 0.35524 0.35635 0.35671 0.35788 0.35912 Eigenvalues --- 0.36157 0.36333 0.36671 0.41815 0.42740 Eigenvalues --- 0.43318 0.43607 0.44876 0.46136 0.46867 Eigenvalues --- 0.47056 0.48460 0.49044 0.49413 0.49860 Eigenvalues --- 0.50829 0.51560 0.51729 0.53535 0.54570 Eigenvalues --- 0.54813 0.56302 0.57800 0.59213 0.60884 Eigenvalues --- 0.64932 0.68015 1.32612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.97267748D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52904 0.47096 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 -0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 0.00000 -0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 0.00000 -0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05147 0.00000 0.00000 -0.00000 0.00000 2.05147 R20 2.06580 0.00000 0.00000 -0.00000 -0.00000 2.06580 R21 2.94622 -0.00000 -0.00000 -0.00000 -0.00000 2.94621 R22 2.77978 0.00000 0.00000 -0.00000 0.00000 2.77978 R23 2.80287 0.00000 0.00000 -0.00000 0.00000 2.80287 R24 2.78383 0.00000 0.00000 -0.00000 -0.00000 2.78383 R25 2.97925 0.00000 0.00000 0.00000 0.00000 2.97925 R26 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74146 0.00000 0.00000 0.00000 0.00000 2.74146 R29 2.53896 -0.00000 -0.00000 0.00000 -0.00000 2.53896 R30 2.05640 -0.00000 -0.00000 0.00000 -0.00000 2.05640 R31 2.51026 -0.00000 -0.00000 0.00000 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0.00000 -0.00087 D109 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.690014D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681360 5.296135 7.291137 2 9 0 -1.137523 7.905063 3.756138 3 9 0 3.818390 9.714334 3.895174 4 8 0 3.133380 5.687219 4.876688 5 1 0 3.391131 5.429054 3.965709 6 7 0 5.358889 7.366250 0.981251 7 7 0 4.540796 5.973077 2.545040 8 7 0 5.011679 7.104844 3.122680 9 7 0 2.004546 7.550150 8.468184 10 7 0 -0.402253 9.353913 15.460031 11 6 0 4.769134 6.181530 1.262311 12 6 0 5.489058 7.920780 2.171436 13 6 0 4.924410 7.275515 4.563122 14 6 0 3.515672 7.001720 5.052188 15 6 0 2.372621 8.051839 4.905979 16 6 0 1.032757 7.532460 4.538640 17 6 0 0.076656 8.366390 4.096377 18 6 0 0.271861 9.799026 4.214819 19 6 0 1.548681 10.216428 4.189299 20 6 0 2.586008 9.405637 4.365759 21 6 0 3.013397 7.630604 6.283468 22 6 0 2.262690 6.939588 7.351493 23 6 0 1.047631 5.496002 8.873041 24 6 0 1.313244 6.747716 9.348475 25 6 0 0.937734 7.291091 10.666802 26 6 0 0.270536 6.511168 11.617404 27 6 0 -0.076327 7.036745 12.849133 28 6 0 0.242479 8.363434 13.153808 29 6 0 0.909671 9.151801 12.212965 30 6 0 1.251763 8.616357 10.983051 31 6 0 -0.114397 8.912071 14.430053 32 1 0 4.500564 5.453280 0.510666 33 1 0 5.907933 8.892226 2.387988 34 1 0 0.829454 6.475502 4.642597 35 1 0 -0.577623 10.416272 4.500416 36 1 0 3.614121 8.436789 6.691008 37 1 0 0.524757 4.685892 9.358412 38 1 0 0.018027 5.479800 11.399656 39 1 0 -0.592955 6.424950 13.579507 40 1 0 1.156506 10.180343 12.449734 41 1 0 1.768449 9.220263 10.247939 42 1 0 5.254262 8.281093 4.805021 43 1 0 5.585830 6.551645 5.046403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220041 0.000000 3 F 5.968245 5.277676 0.000000 4 O 2.844445 4.941162 4.201223 0.000000 5 H 3.741584 5.165583 4.307105 0.981309 0.000000 6 N 7.591064 7.084751 4.046923 4.790248 4.065930 7 N 5.582119 6.119038 4.042491 2.738452 1.906827 8 N 5.633692 6.233322 2.971553 2.934999 2.478940 9 N 2.563294 5.674676 5.374584 4.200431 5.166619 10 N 9.356166 11.816129 12.316235 11.745318 12.724532 11 C 6.831179 6.639152 4.507393 3.997969 3.126255 12 C 6.899178 6.813450 2.996538 4.225684 3.718791 13 C 4.677327 6.147730 2.759941 2.414291 2.473310 14 C 3.359555 4.914062 2.964557 1.380167 1.915522 15 C 3.709545 3.696591 2.424019 2.484158 2.966559 16 C 3.605284 2.336933 3.596439 2.816347 3.211619 17 C 4.712539 1.342690 3.982212 4.138889 4.430662 18 C 5.632623 2.404963 3.561912 5.053051 5.374808 19 C 5.817928 3.570116 2.343114 4.847423 5.134546 20 C 5.124864 4.060547 1.354810 3.793059 4.076944 21 C 2.870447 4.867532 3.270152 2.402118 3.218930 22 C 1.744284 5.041842 4.697399 2.907093 3.875387 23 C 1.715803 6.063100 7.088766 4.511956 5.438601 24 C 2.544649 6.214494 6.694406 4.943119 5.918670 25 C 3.990983 7.241612 7.747596 6.396772 7.375025 26 C 4.709917 8.107100 9.081871 7.369668 8.334117 27 C 6.083626 9.195796 10.124806 8.699615 9.670737 28 C 6.771235 9.509506 10.016705 9.166796 10.146219 29 C 6.299687 8.789954 8.829652 8.412441 9.382629 30 C 4.983840 7.644795 7.617817 7.029082 7.998680 31 C 8.201455 10.770020 11.273603 10.593135 11.572495 32 H 7.344888 6.952147 5.484235 4.581055 3.628877 33 H 7.405177 7.244638 2.704378 4.915673 4.562571 34 H 3.021823 2.588137 4.470170 2.446276 2.848758 35 H 6.253553 2.678359 4.492657 6.023045 6.396035 36 H 3.736232 5.610197 3.080671 3.329115 4.064904 37 H 2.446172 6.671710 8.122821 5.281422 6.152206 38 H 4.436253 8.101886 9.417605 7.231704 8.163576 39 H 6.781617 9.949164 11.138506 9.495729 10.454179 40 H 7.123348 9.274593 8.971248 9.024811 9.977322 41 H 4.914167 7.233111 6.693578 6.572348 7.514836 42 H 5.277914 6.488179 2.223450 3.351337 3.508536 43 H 4.675470 6.978539 3.801549 2.605868 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633503 6.149436 0.000000 10 N 15.709126 14.235897 13.659400 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439641 12 C 1.319465 2.198255 1.341084 7.206124 14.606443 13 C 3.609266 2.432315 1.453140 4.883702 12.305922 14 C 4.483621 2.897373 2.443701 3.775356 11.366888 15 C 4.979089 3.820506 3.322888 3.616142 10.990147 16 C 5.603398 4.325789 4.244952 4.047963 11.164844 17 C 6.213395 5.297465 5.185946 4.847237 11.416531 18 C 6.500171 5.970750 5.560330 5.113781 11.274189 19 C 5.738709 5.446316 4.776189 5.062184 11.470810 20 C 4.827304 4.349561 3.566900 4.539914 11.489789 21 C 5.803854 4.365339 3.776259 2.407746 9.942121 22 C 7.095666 5.406098 5.046495 1.298624 8.870134 23 C 9.185049 7.243852 7.167196 2.301982 7.770076 24 C 9.314519 7.569933 7.250275 1.377211 6.861947 25 C 10.647167 8.982329 8.575867 2.457462 5.387564 26 C 11.821601 10.041536 9.746344 3.742173 4.826969 27 C 13.057441 11.341231 10.977082 4.877123 3.506036 28 C 13.241721 11.693386 11.178231 5.071625 2.591407 29 C 12.212090 10.805467 10.180854 4.217514 3.507910 30 C 10.884267 9.434229 8.843476 2.833378 4.829401 31 C 14.601942 13.098169 12.545893 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130206 7.348903 14.522737 34 H 5.891916 4.292579 4.494133 4.143769 11.261404 35 H 7.545154 7.054338 6.641085 5.534025 11.012380 36 H 6.065608 4.910972 4.057118 2.556407 9.688557 37 H 10.036433 8.012955 8.054077 3.344586 7.738185 38 H 11.858611 9.955048 9.802329 4.101967 5.627791 39 H 13.965191 12.178630 11.883577 5.842834 3.485909 40 H 12.534163 11.280845 10.550592 4.846630 3.489213 41 H 10.109408 8.807086 8.109429 2.452049 5.647629 42 H 3.933078 3.308094 2.067046 4.951131 12.111001 43 H 4.152173 2.771940 2.082400 5.052840 12.335051 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610769 1.516144 0.000000 15 C 4.745276 4.148142 2.689212 1.559069 0.000000 16 C 5.149743 5.060935 3.900203 2.590422 1.483215 17 C 5.901262 5.761775 4.990850 3.821352 2.454760 18 C 6.482982 5.909515 5.304304 4.364450 2.818431 19 C 5.934558 4.986816 4.492690 3.866262 2.424448 20 C 4.979186 3.930337 3.169306 2.667261 1.473139 21 C 5.513115 4.808523 2.595698 1.470995 1.576550 22 C 6.628352 6.181033 3.869447 2.619280 2.688815 23 C 8.499573 8.397459 6.063950 4.791381 4.901580 24 C 8.811912 8.385904 6.018198 4.834593 4.749609 25 C 10.215440 9.658276 7.290319 6.184933 5.985376 26 C 11.294865 10.883303 8.485615 7.339864 7.199698 27 C 12.588261 12.073451 9.681031 8.584639 8.373856 28 C 12.909648 12.179287 9.843980 8.843320 8.524159 29 C 11.984773 11.104886 8.840740 7.917754 7.532741 30 C 10.620408 9.802196 7.516760 6.550380 6.205305 31 C 14.307137 13.514994 11.199296 10.235781 9.880954 32 H 1.080485 3.134299 4.463471 4.898274 5.531674 33 H 3.148315 1.079842 2.883102 4.049060 4.420968 34 H 5.199407 5.468764 4.173129 2.767750 2.221615 35 H 7.550244 6.961052 6.335666 5.358982 3.802494 36 H 5.990910 4.920181 2.755597 2.180561 2.208130 37 H 9.262749 9.314580 7.004135 5.731684 5.879487 38 H 11.217451 11.002300 8.604382 7.405411 7.370708 39 H 13.435943 13.014318 10.604715 9.483072 9.309753 40 H 12.417730 11.380687 9.210525 8.390053 7.932068 41 H 9.948844 8.986739 6.786699 5.913590 5.501525 42 H 4.146602 2.668468 1.085590 2.172690 2.892509 43 H 3.888872 3.185801 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755341 2.366037 1.343558 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061697 3.635577 2.647831 22 C 3.126720 4.172563 4.688124 4.609442 3.885941 23 C 4.788989 5.656716 6.388808 6.668652 6.161772 24 C 4.881497 5.633274 6.062127 6.221293 5.788949 25 C 6.133650 6.713286 6.954222 7.133646 6.847719 26 C 7.192560 7.748888 8.099893 8.398770 8.144060 27 C 8.398815 8.854495 9.072089 9.367164 9.201484 28 C 8.691155 9.058949 9.053579 9.246738 9.154677 29 C 7.844278 8.196938 8.049599 8.119174 8.028274 30 C 6.538595 6.990682 6.940308 6.985947 6.796449 31 C 10.052828 10.349837 10.260940 10.456588 10.431961 32 H 5.707297 6.396444 7.105504 6.703247 5.843662 33 H 5.499237 6.099089 5.993740 4.899113 3.900046 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387564 4.376974 3.700230 2.720747 37 H 5.620607 6.437070 7.257041 7.639043 7.172958 38 H 7.233023 7.853261 8.387015 8.761723 8.454728 39 H 9.252394 9.702954 9.991480 10.350745 10.192323 40 H 8.343381 8.615977 8.291068 8.269818 8.245865 41 H 5.998834 6.436844 6.242858 6.143920 5.941616 42 H 4.295639 5.226572 5.241830 4.225631 2.928674 43 H 4.685114 5.877656 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727601 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214921 4.270555 2.796157 29 C 6.472916 5.509851 4.953685 3.761356 2.419432 30 C 5.114797 4.125741 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704825 4.230439 32 H 6.346466 7.349428 9.047313 9.483746 10.918718 33 H 5.014458 6.460415 8.787080 8.611531 9.788017 34 H 2.965860 3.099622 4.347836 4.738505 6.080128 35 H 4.882074 5.318209 6.780145 6.366895 7.077244 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931526 3.482425 1.079472 2.207470 2.944400 38 H 6.306630 4.853567 2.728393 2.737251 2.159562 39 H 8.227489 6.870787 5.070038 4.651817 3.402507 40 H 6.926186 6.141514 5.894712 4.628747 3.402129 41 H 4.449038 3.719563 4.034853 2.670156 2.141784 42 H 2.762321 4.151344 6.480838 6.206919 7.346632 43 H 3.051539 4.062905 6.029327 6.066404 7.330789 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254925 13.654644 12.787391 11.411862 33 H 11.073924 12.193839 12.177022 11.026340 9.779117 34 H 6.997255 8.275424 8.737822 8.029912 6.705442 35 H 8.162152 9.020730 8.931287 7.955774 6.972152 36 H 6.257552 7.314508 7.289797 6.190097 4.902511 37 H 2.915356 4.251228 5.292355 5.314223 4.314688 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624310 9.729919 9.737916 8.631990 7.368884 43 H 8.451748 9.652872 9.877449 8.943539 7.634852 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464033 4.163096 0.000000 34 H 10.130252 5.620929 6.059271 0.000000 35 H 10.053601 8.144776 6.989099 4.186854 0.000000 36 H 8.603520 6.919807 4.897446 3.974544 5.127159 37 H 6.632545 9.730289 9.760053 5.053163 7.592932 38 H 4.580539 11.775565 11.293617 6.878057 8.504296 39 H 2.671745 14.059967 13.175700 9.049539 9.917700 40 H 2.673083 13.269106 11.201519 8.647785 8.139687 41 H 4.596757 10.792084 8.889418 6.311519 6.322065 42 H 11.039107 5.196736 2.577366 4.781785 6.217930 43 H 11.230187 4.791358 3.556576 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621710 2.248052 0.000000 39 H 8.318558 4.700132 2.453234 0.000000 40 H 6.499444 6.335958 4.949131 4.294179 0.000000 41 H 4.083147 4.785242 4.287364 4.948672 2.478736 42 H 2.504247 7.485123 8.874380 10.706392 8.879211 43 H 3.185299 6.905716 8.515463 10.536000 9.359256 41 42 43 41 H 0.000000 42 H 6.531331 0.000000 43 H 6.982112 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571858607 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000034 -0.000027 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3055 1781. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2269 211. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 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 -0.000000796 0.000000119 -0.000000257 2 9 0.000000408 0.000001418 -0.000000217 3 9 0.000000999 -0.000000252 0.000000315 4 8 -0.000000484 -0.000000131 -0.000000078 5 1 -0.000000469 -0.000000126 -0.000000138 6 7 0.000000419 -0.000000498 0.000000268 7 7 -0.000000222 -0.000000384 0.000000048 8 7 0.000000146 -0.000000591 0.000000173 9 7 -0.000000145 -0.000000089 -0.000000010 10 7 -0.000000105 0.000000028 -0.000000042 11 6 -0.000000003 -0.000000290 0.000000059 12 6 0.000000505 -0.000000641 0.000000265 13 6 0.000000090 -0.000000702 0.000000195 14 6 -0.000000029 -0.000000285 0.000000057 15 6 0.000000345 0.000000094 0.000000097 16 6 0.000000110 0.000000598 -0.000000133 17 6 0.000000466 0.000001038 -0.000000113 18 6 0.000000983 0.000000877 0.000000079 19 6 0.000000990 0.000000438 0.000000222 20 6 0.000000799 0.000000166 0.000000201 21 6 0.000000067 -0.000000228 0.000000088 22 6 -0.000000265 -0.000000082 -0.000000055 23 6 -0.000000857 0.000000172 -0.000000295 24 6 -0.000000467 0.000000043 -0.000000175 25 6 -0.000000399 0.000000041 -0.000000131 26 6 -0.000000773 0.000000172 -0.000000224 27 6 -0.000000663 0.000000209 -0.000000240 28 6 -0.000000246 0.000000038 -0.000000082 29 6 0.000000080 -0.000000132 0.000000081 30 6 0.000000030 -0.000000061 0.000000049 31 6 -0.000000155 0.000000010 -0.000000085 32 1 -0.000000201 -0.000000159 -0.000000019 33 1 0.000000808 -0.000000817 0.000000427 34 1 -0.000000184 0.000000641 -0.000000210 35 1 0.000001164 0.000001129 0.000000041 36 1 0.000000312 -0.000000452 0.000000201 37 1 -0.000001165 0.000000309 -0.000000417 38 1 -0.000001063 0.000000274 -0.000000381 39 1 -0.000000920 0.000000271 -0.000000343 40 1 0.000000412 -0.000000204 0.000000162 41 1 0.000000272 -0.000000191 0.000000120 42 1 0.000000410 -0.000000808 0.000000320 43 1 -0.000000202 -0.000000959 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001418 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000016 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 24 118 DE= 5.46D-12 DEPred=-1.69D-11 R=-3.23D-01 Trust test=-3.23D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00091 0.00292 0.00325 0.00719 0.01116 Eigenvalues --- 0.01360 0.01567 0.01617 0.01668 0.01835 Eigenvalues --- 0.01913 0.01993 0.02012 0.02112 0.02119 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02241 0.02247 0.02344 0.02412 0.02499 Eigenvalues --- 0.02513 0.02547 0.02604 0.02624 0.02853 Eigenvalues --- 0.03177 0.03874 0.04294 0.05229 0.05723 Eigenvalues --- 0.05893 0.05950 0.06645 0.06695 0.07551 Eigenvalues --- 0.08381 0.08678 0.09302 0.10700 0.12363 Eigenvalues --- 0.13150 0.14389 0.15782 0.15887 0.15994 Eigenvalues --- 0.16001 0.16006 0.16013 0.16038 0.16106 Eigenvalues --- 0.16854 0.17901 0.19060 0.19831 0.21056 Eigenvalues --- 0.21995 0.22528 0.22837 0.22956 0.23864 Eigenvalues --- 0.23991 0.24307 0.24367 0.24601 0.25007 Eigenvalues --- 0.25206 0.25878 0.26118 0.27050 0.28336 Eigenvalues --- 0.29094 0.29688 0.30811 0.31813 0.32750 Eigenvalues --- 0.33198 0.34009 0.34380 0.35027 0.35128 Eigenvalues --- 0.35263 0.35356 0.35387 0.35460 0.35472 Eigenvalues --- 0.35520 0.35635 0.35667 0.35787 0.35903 Eigenvalues --- 0.36157 0.36333 0.36665 0.41805 0.42717 Eigenvalues --- 0.42987 0.43519 0.44947 0.46136 0.46866 Eigenvalues --- 0.47035 0.48459 0.48967 0.49396 0.49786 Eigenvalues --- 0.50820 0.51598 0.51740 0.53540 0.54546 Eigenvalues --- 0.54821 0.56292 0.57842 0.59214 0.60933 Eigenvalues --- 0.64931 0.68017 1.32344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.43960379D-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= 9.13801532D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 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0.00000 2.09413 A7 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28238 A8 1.95571 -0.00000 0.00000 0.00000 0.00000 1.95571 A9 1.99955 0.00000 0.00000 -0.00000 -0.00000 1.99955 A10 2.15801 -0.00000 0.00000 0.00000 0.00000 2.15801 A11 2.12562 -0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 -0.00000 0.00000 -0.00000 -0.00000 1.92730 A13 2.21085 -0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 -0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A22 2.01142 -0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 0.00000 0.00000 0.00000 0.00000 2.00318 A24 2.12862 0.00000 0.00000 -0.00000 -0.00000 2.12862 A25 2.10606 0.00000 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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=-6.730686D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681364 5.296133 7.291138 2 9 0 -1.137525 7.905059 3.756143 3 9 0 3.818386 9.714334 3.895170 4 8 0 3.133382 5.687218 4.876689 5 1 0 3.391131 5.429055 3.965708 6 7 0 5.358893 7.366251 0.981250 7 7 0 4.540791 5.973081 2.545038 8 7 0 5.011679 7.104846 3.122679 9 7 0 2.004547 7.550150 8.468184 10 7 0 -0.402255 9.353916 15.460029 11 6 0 4.769132 6.181533 1.262309 12 6 0 5.489062 7.920780 2.171436 13 6 0 4.924411 7.275516 4.563120 14 6 0 3.515673 7.001720 5.052188 15 6 0 2.372620 8.051838 4.905979 16 6 0 1.032757 7.532457 4.538641 17 6 0 0.076654 8.366387 4.096381 18 6 0 0.271858 9.799023 4.214824 19 6 0 1.548678 10.216426 4.189301 20 6 0 2.586005 9.405636 4.365759 21 6 0 3.013398 7.630604 6.283468 22 6 0 2.262692 6.939588 7.351493 23 6 0 1.047635 5.496001 8.873042 24 6 0 1.313245 6.747715 9.348475 25 6 0 0.937734 7.291091 10.666802 26 6 0 0.270529 6.511171 11.617400 27 6 0 -0.076334 7.036748 12.849129 28 6 0 0.242478 8.363436 13.153807 29 6 0 0.909677 9.151800 12.212967 30 6 0 1.251770 8.616355 10.983053 31 6 0 -0.114398 8.912073 14.430052 32 1 0 4.500559 5.453285 0.510664 33 1 0 5.907942 8.892224 2.387989 34 1 0 0.829455 6.475499 4.642598 35 1 0 -0.577626 10.416268 4.500423 36 1 0 3.614121 8.436790 6.691007 37 1 0 0.524762 4.685891 9.358414 38 1 0 0.018014 5.479805 11.399650 39 1 0 -0.592968 6.424956 13.579501 40 1 0 1.156517 10.180340 12.449737 41 1 0 1.768461 9.220259 10.247943 42 1 0 5.254261 8.281095 4.805019 43 1 0 5.585831 6.551647 5.046402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220040 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844445 4.941163 4.201223 0.000000 5 H 3.741584 5.165582 4.307103 0.981309 0.000000 6 N 7.591067 7.084758 4.046922 4.790250 4.065932 7 N 5.582119 6.119035 4.042486 2.738451 1.906826 8 N 5.633693 6.233324 2.971551 2.934999 2.478941 9 N 2.563294 5.674673 5.374585 4.200431 5.166619 10 N 9.356166 11.816123 12.316237 11.745318 12.724532 11 C 6.831180 6.639152 4.507388 3.997970 3.126256 12 C 6.899180 6.813457 2.996540 4.225686 3.718793 13 C 4.677327 6.147731 2.759942 2.414291 2.473311 14 C 3.359555 4.914062 2.964558 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484158 2.966557 16 C 3.605284 2.336933 3.596439 2.816347 3.211617 17 C 4.712539 1.342690 3.982211 4.138890 4.430660 18 C 5.632622 2.404963 3.561912 5.053051 5.374807 19 C 5.817927 3.570116 2.343115 4.847423 5.134545 20 C 5.124864 4.060547 1.354810 3.793059 4.076943 21 C 2.870447 4.867531 3.270153 2.402118 3.218930 22 C 1.744284 5.041840 4.697401 2.907093 3.875387 23 C 1.715803 6.063097 7.088767 4.511956 5.438601 24 C 2.544649 6.214491 6.694408 4.943119 5.918670 25 C 3.990983 7.241607 7.747598 6.396772 7.375025 26 C 4.709917 8.107090 9.081872 7.369669 8.334118 27 C 6.083626 9.195786 10.124806 8.699616 9.670737 28 C 6.771235 9.509501 10.016707 9.166796 10.146219 29 C 6.299687 8.789953 8.829654 8.412441 9.382628 30 C 4.983840 7.644795 7.617819 7.029082 7.998679 31 C 8.201456 10.770014 11.273605 10.593135 11.572495 32 H 7.344889 6.952145 5.484229 4.581056 3.628877 33 H 7.405180 7.244649 2.704386 4.915676 4.562573 34 H 3.021823 2.588137 4.470169 2.446276 2.848757 35 H 6.253551 2.678359 4.492657 6.023045 6.396034 36 H 3.736232 5.610196 3.080674 3.329115 4.064904 37 H 2.446172 6.671708 8.122822 5.281422 6.152206 38 H 4.436253 8.101872 9.417606 7.231706 8.163577 39 H 6.781618 9.949151 11.138507 9.495730 10.454180 40 H 7.123348 9.274595 8.971250 9.024810 9.977322 41 H 4.914167 7.233116 6.693581 6.572348 7.514836 42 H 5.277914 6.488179 2.223451 3.351338 3.508537 43 H 4.675470 6.978539 3.801550 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633502 6.149436 0.000000 10 N 15.709127 14.235896 13.659400 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439641 12 C 1.319465 2.198255 1.341084 7.206126 14.606444 13 C 3.609266 2.432315 1.453140 4.883702 12.305922 14 C 4.483623 2.897372 2.443701 3.775356 11.366888 15 C 4.979091 3.820502 3.322888 3.616141 10.990146 16 C 5.603402 4.325785 4.244953 4.047962 11.164841 17 C 6.213402 5.297461 5.185947 4.847234 11.416526 18 C 6.500178 5.970746 5.560331 5.113777 11.274182 19 C 5.738713 5.446312 4.776190 5.062182 11.470805 20 C 4.827307 4.349556 3.566900 4.539914 11.489787 21 C 5.803855 4.365337 3.776259 2.407746 9.942121 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185051 7.243852 7.167197 2.301982 7.770076 24 C 9.314521 7.569932 7.250276 1.377211 6.861947 25 C 10.647169 8.982328 8.575868 2.457462 5.387564 26 C 11.821603 10.041536 9.746345 3.742173 4.826969 27 C 13.057443 11.341232 10.977083 4.877123 3.506036 28 C 13.241723 11.693386 11.178231 5.071625 2.591407 29 C 12.212091 10.805466 10.180854 4.217513 3.507909 30 C 10.884268 9.434228 8.843476 2.833378 4.829400 31 C 14.601943 13.098169 12.545893 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348907 14.522740 34 H 5.891920 4.292575 4.494133 4.143769 11.261403 35 H 7.545160 7.054334 6.641086 5.534020 11.012371 36 H 6.065609 4.910971 4.057118 2.556407 9.688557 37 H 10.036435 8.012955 8.054078 3.344586 7.738186 38 H 11.858614 9.955049 9.802332 4.101967 5.627791 39 H 13.965193 12.178631 11.883579 5.842834 3.485909 40 H 12.534164 11.280842 10.550590 4.846630 3.489213 41 H 10.109408 8.807083 8.109428 2.452048 5.647629 42 H 3.933077 3.308094 2.067046 4.951131 12.111001 43 H 4.152172 2.771943 2.082400 5.052841 12.335052 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745275 4.148146 2.689212 1.559069 0.000000 16 C 5.149743 5.060940 3.900204 2.590422 1.483215 17 C 5.901262 5.761783 4.990850 3.821352 2.454761 18 C 6.482982 5.909523 5.304304 4.364450 2.818431 19 C 5.934557 4.986823 4.492690 3.866262 2.424448 20 C 4.979184 3.930342 3.169306 2.667261 1.473139 21 C 5.513115 4.808526 2.595698 1.470995 1.576550 22 C 6.628352 6.181036 3.869447 2.619280 2.688815 23 C 8.499574 8.397462 6.063950 4.791381 4.901580 24 C 8.811912 8.385906 6.018198 4.834593 4.749609 25 C 10.215440 9.658278 7.290320 6.184933 5.985375 26 C 11.294866 10.883305 8.485617 7.339865 7.199696 27 C 12.588262 12.073454 9.681033 8.584640 8.373853 28 C 12.909648 12.179288 9.843981 8.843320 8.524158 29 C 11.984773 11.104887 8.840740 7.917754 7.532742 30 C 10.620407 9.802197 7.516759 6.550379 6.205305 31 C 14.307137 13.514995 11.199297 10.235781 9.880953 32 H 1.080485 3.134299 4.463472 4.898274 5.531672 33 H 3.148315 1.079842 2.883101 4.049063 4.420975 34 H 5.199407 5.468768 4.173129 2.767750 2.221615 35 H 7.550244 6.961060 6.335666 5.358982 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314583 7.004135 5.731684 5.879487 38 H 11.217452 11.002303 8.604385 7.405412 7.370705 39 H 13.435944 13.014320 10.604718 9.483073 9.309750 40 H 12.417729 11.380687 9.210524 8.390053 7.932069 41 H 9.948844 8.986739 6.786696 5.913589 5.501526 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888874 3.185799 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061696 3.635576 2.647831 22 C 3.126719 4.172562 4.688122 4.609441 3.885941 23 C 4.788988 5.656714 6.388805 6.668649 6.161772 24 C 4.881495 5.633271 6.062123 6.221290 5.788948 25 C 6.133648 6.713282 6.954217 7.133642 6.847718 26 C 7.192555 7.748880 8.099883 8.398764 8.144057 27 C 8.398811 8.854487 9.072079 9.367157 9.201481 28 C 8.691153 9.058944 9.053573 9.246734 9.154676 29 C 7.844278 8.196937 8.049597 8.119173 8.028274 30 C 6.538596 6.990682 6.940307 6.985946 6.796450 31 C 10.052826 10.349832 10.260933 10.456583 10.431960 32 H 5.707295 6.396441 7.105502 6.703244 5.843659 33 H 5.499246 6.099100 5.993752 4.899125 3.900055 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376972 3.700229 2.720747 37 H 5.620606 6.437068 7.257038 7.639041 7.172958 38 H 7.233017 7.853250 8.387003 8.761715 8.454724 39 H 9.252388 9.702944 9.991468 10.350736 10.192319 40 H 8.343383 8.615978 8.291069 8.269818 8.245866 41 H 5.998838 6.436848 6.242861 6.143923 5.941619 42 H 4.295639 5.226572 5.241830 4.225631 2.928674 43 H 4.685114 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214921 4.270555 2.796157 29 C 6.472916 5.509851 4.953685 3.761356 2.419432 30 C 5.114797 4.125741 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704825 4.230439 32 H 6.346466 7.349428 9.047314 9.483745 10.918718 33 H 5.014461 6.460419 8.787083 8.611534 9.788020 34 H 2.965860 3.099622 4.347836 4.738505 6.080127 35 H 4.882072 5.318206 6.780140 6.366889 7.077237 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931526 3.482425 1.079472 2.207470 2.944400 38 H 6.306631 4.853568 2.728393 2.737251 2.159562 39 H 8.227489 6.870787 5.070039 4.651817 3.402507 40 H 6.926185 6.141514 5.894713 4.628747 3.402129 41 H 4.449037 3.719562 4.034853 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206920 7.346633 43 H 3.051539 4.062905 6.029328 6.066405 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654644 12.787390 11.411861 33 H 11.073928 12.193843 12.177025 11.026342 9.779119 34 H 6.997252 8.275421 8.737821 8.029913 6.705444 35 H 8.162139 9.020717 8.931279 7.955771 6.972149 36 H 6.257553 7.314509 7.289797 6.190097 4.902510 37 H 2.915356 4.251228 5.292355 5.314224 4.314689 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624312 9.729920 9.737916 8.631988 7.368883 43 H 8.451751 9.652875 9.877450 8.943538 7.634850 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464036 4.163096 0.000000 34 H 10.130251 5.620927 6.059279 0.000000 35 H 10.053592 8.144774 6.989112 4.186854 0.000000 36 H 8.603520 6.919806 4.897448 3.974545 5.127157 37 H 6.632545 9.730290 9.760056 5.053163 7.592928 38 H 4.580538 11.775565 11.293622 6.878052 8.504281 39 H 2.671745 14.059967 13.175704 9.049534 9.917685 40 H 2.673083 13.269105 11.201521 8.647787 8.139687 41 H 4.596757 10.792083 8.889420 6.311523 6.322068 42 H 11.039107 5.196736 2.577365 4.781785 6.217930 43 H 11.230188 4.791360 3.556573 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621712 2.248052 0.000000 39 H 8.318559 4.700132 2.453234 0.000000 40 H 6.499443 6.335958 4.949131 4.294179 0.000000 41 H 4.083145 4.785242 4.287364 4.948672 2.478736 42 H 2.504246 7.485123 8.874383 10.706394 8.879209 43 H 3.185299 6.905717 8.515468 10.536005 9.359253 41 42 43 41 H 0.000000 42 H 6.531328 0.000000 43 H 6.982108 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572176375 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2662. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1777 1281. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2031 752. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 2 cycles NFock= 2 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 -0.000000808 0.000000112 -0.000000270 2 9 0.000000411 0.000001414 -0.000000229 3 9 0.000001054 -0.000000241 0.000000325 4 8 -0.000000499 -0.000000134 -0.000000101 5 1 -0.000000475 -0.000000131 -0.000000122 6 7 0.000000371 -0.000000447 0.000000274 7 7 -0.000000137 -0.000000453 0.000000035 8 7 0.000000171 -0.000000541 0.000000189 9 7 -0.000000128 -0.000000103 -0.000000010 10 7 -0.000000110 0.000000035 0.000000003 11 6 0.000000003 -0.000000310 0.000000077 12 6 0.000000459 -0.000000643 0.000000231 13 6 0.000000076 -0.000000693 0.000000206 14 6 -0.000000023 -0.000000276 0.000000065 15 6 0.000000375 0.000000085 0.000000085 16 6 0.000000104 0.000000597 -0.000000109 17 6 0.000000432 0.000001066 -0.000000111 18 6 0.000001002 0.000000858 0.000000053 19 6 0.000001028 0.000000436 0.000000214 20 6 0.000000697 0.000000160 0.000000226 21 6 0.000000080 -0.000000229 0.000000086 22 6 -0.000000265 -0.000000060 -0.000000044 23 6 -0.000000859 0.000000181 -0.000000298 24 6 -0.000000466 0.000000049 -0.000000180 25 6 -0.000000404 0.000000044 -0.000000135 26 6 -0.000000730 0.000000154 -0.000000213 27 6 -0.000000621 0.000000250 -0.000000191 28 6 -0.000000261 0.000000040 -0.000000041 29 6 0.000000025 -0.000000128 0.000000104 30 6 -0.000000011 -0.000000051 0.000000031 31 6 -0.000000128 -0.000000029 -0.000000209 32 1 -0.000000185 -0.000000166 -0.000000018 33 1 0.000000781 -0.000000812 0.000000434 34 1 -0.000000180 0.000000641 -0.000000209 35 1 0.000001163 0.000001130 0.000000041 36 1 0.000000300 -0.000000453 0.000000193 37 1 -0.000001167 0.000000308 -0.000000414 38 1 -0.000001050 0.000000268 -0.000000380 39 1 -0.000000904 0.000000266 -0.000000350 40 1 0.000000405 -0.000000212 0.000000151 41 1 0.000000263 -0.000000191 0.000000114 42 1 0.000000401 -0.000000819 0.000000319 43 1 -0.000000188 -0.000000971 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001414 RMS 0.000000454 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 0.000000035 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 24 119 Trust test= 0.00D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00089 0.00281 0.00380 0.00708 0.01130 Eigenvalues --- 0.01371 0.01560 0.01614 0.01680 0.01835 Eigenvalues --- 0.01913 0.01995 0.02019 0.02112 0.02121 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02247 0.02369 0.02413 0.02498 Eigenvalues --- 0.02512 0.02546 0.02604 0.02628 0.02860 Eigenvalues --- 0.03159 0.03857 0.04294 0.05204 0.05723 Eigenvalues --- 0.05894 0.05940 0.06647 0.06693 0.07545 Eigenvalues --- 0.08388 0.08620 0.09299 0.10687 0.12496 Eigenvalues --- 0.13146 0.14317 0.15793 0.15890 0.15995 Eigenvalues --- 0.16001 0.16006 0.16013 0.16038 0.16105 Eigenvalues --- 0.16845 0.17903 0.19061 0.19797 0.21063 Eigenvalues --- 0.22002 0.22531 0.22862 0.22965 0.23867 Eigenvalues --- 0.23985 0.24307 0.24383 0.24602 0.25006 Eigenvalues --- 0.25198 0.25884 0.26090 0.27022 0.28331 Eigenvalues --- 0.29039 0.29677 0.30914 0.31808 0.32750 Eigenvalues --- 0.33200 0.33948 0.34382 0.35034 0.35126 Eigenvalues --- 0.35241 0.35351 0.35387 0.35459 0.35471 Eigenvalues --- 0.35519 0.35635 0.35666 0.35786 0.35902 Eigenvalues --- 0.36158 0.36329 0.36639 0.41815 0.42695 Eigenvalues --- 0.42891 0.43485 0.44957 0.46136 0.46855 Eigenvalues --- 0.47037 0.48455 0.48881 0.49414 0.49790 Eigenvalues --- 0.50810 0.51549 0.51743 0.53546 0.54498 Eigenvalues --- 0.54816 0.56292 0.57717 0.59222 0.60926 Eigenvalues --- 0.64932 0.68002 1.32203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.43660016D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.88048879D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 -0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 0.00000 0.00000 -0.00000 -0.00000 2.04182 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05147 0.00000 0.00000 -0.00000 -0.00000 2.05147 R20 2.06580 0.00000 0.00000 0.00000 0.00000 2.06580 R21 2.94621 -0.00000 0.00000 0.00000 0.00000 2.94622 R22 2.77978 -0.00000 0.00000 0.00000 0.00000 2.77978 R23 2.80287 0.00000 0.00000 -0.00000 -0.00000 2.80287 R24 2.78383 0.00000 0.00000 0.00000 0.00000 2.78383 R25 2.97925 0.00000 0.00000 -0.00000 -0.00000 2.97924 R26 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74146 -0.00000 0.00000 -0.00000 -0.00000 2.74146 R29 2.53896 -0.00000 0.00000 -0.00000 -0.00000 2.53896 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51026 -0.00000 0.00000 -0.00000 -0.00000 2.51025 R32 2.79126 0.00000 0.00000 0.00000 0.00000 2.79126 R33 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R34 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R35 2.03991 0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78647 0.00000 0.00000 -0.00000 -0.00000 2.78647 R37 2.64364 0.00000 0.00000 0.00000 0.00000 2.64364 R38 2.64221 0.00000 0.00000 0.00000 0.00000 2.64221 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R41 2.64195 -0.00000 0.00000 0.00000 0.00000 2.64195 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R44 2.71040 -0.00000 0.00000 0.00000 0.00000 2.71040 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R47 2.04585 0.00000 0.00000 -0.00000 -0.00000 2.04585 A1 1.55224 -0.00000 0.00000 0.00000 0.00000 1.55224 A2 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A3 1.79634 0.00000 0.00000 0.00000 0.00000 1.79634 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.90655 -0.00000 0.00000 0.00000 0.00000 1.90655 A6 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A7 2.28238 0.00000 0.00000 -0.00000 -0.00000 2.28238 A8 1.95571 -0.00000 0.00000 -0.00000 -0.00000 1.95571 A9 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 -0.00000 0.00000 0.00000 0.00000 2.15801 A11 2.12562 -0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 0.00000 0.00000 -0.00000 -0.00000 1.92730 A13 2.21085 0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 -0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 -0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 0.00000 0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 -0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A22 2.01142 0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 0.00000 0.00000 0.00000 0.00000 2.00318 A24 2.12862 -0.00000 0.00000 0.00000 0.00000 2.12862 A25 2.10606 -0.00000 0.00000 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2.45207 -0.00000 0.00000 -0.00000 -0.00000 2.45207 D42 -0.06818 -0.00000 0.00000 0.00001 0.00001 -0.06817 D43 0.09740 0.00000 0.00000 0.00000 0.00000 0.09740 D44 2.66497 0.00000 0.00000 -0.00000 -0.00000 2.66497 D45 -2.35370 0.00000 0.00000 0.00000 0.00000 -2.35370 D46 0.21386 -0.00000 0.00000 -0.00000 -0.00000 0.21386 D47 -2.87498 0.00000 0.00000 0.00001 0.00001 -2.87497 D48 0.27997 0.00000 0.00000 0.00001 0.00001 0.27999 D49 -0.28336 0.00000 0.00000 0.00000 0.00000 -0.28336 D50 2.87159 0.00000 0.00000 0.00000 0.00000 2.87160 D51 2.28867 -0.00000 0.00000 0.00001 0.00001 2.28869 D52 -0.83956 -0.00000 0.00000 0.00001 0.00001 -0.83955 D53 0.07754 0.00000 0.00000 -0.00001 -0.00001 0.07752 D54 3.06492 0.00000 0.00000 -0.00001 -0.00001 3.06491 D55 -2.47239 -0.00000 0.00000 -0.00000 -0.00000 -2.47239 D56 0.51500 -0.00000 0.00000 -0.00000 -0.00000 0.51499 D57 1.24608 -0.00000 0.00000 -0.00001 -0.00001 1.24607 D58 -2.04972 -0.00000 0.00000 -0.00001 -0.00001 -2.04973 D59 -0.19970 0.00000 0.00000 -0.00000 -0.00000 -0.19971 D60 -2.55695 0.00000 0.00000 -0.00001 -0.00001 -2.55695 D61 2.31914 0.00000 0.00000 0.00000 0.00000 2.31914 D62 -0.03811 0.00000 0.00000 0.00000 0.00000 -0.03810 D63 3.13673 -0.00000 0.00000 -0.00000 -0.00000 3.13673 D64 -0.20039 0.00000 0.00000 -0.00000 -0.00000 -0.20040 D65 -0.01837 0.00000 0.00000 -0.00000 -0.00000 -0.01837 D66 2.92769 0.00000 0.00000 -0.00000 -0.00000 2.92769 D67 -2.83343 0.00000 0.00000 -0.00000 -0.00000 -2.83343 D68 0.50560 0.00000 0.00000 -0.00000 -0.00000 0.50559 D69 0.49955 0.00000 0.00000 -0.00000 -0.00000 0.49955 D70 -2.44461 -0.00000 0.00000 -0.00000 -0.00000 -2.44461 D71 -0.27234 0.00000 0.00000 0.00000 0.00000 -0.27234 D72 2.65769 0.00000 0.00000 0.00000 0.00000 2.65769 D73 2.73577 0.00000 0.00000 0.00000 0.00000 2.73577 D74 -0.24569 -0.00000 0.00000 0.00000 0.00000 -0.24569 D75 -0.11880 0.00000 0.00000 0.00001 0.00001 -0.11879 D76 2.99784 -0.00000 0.00000 0.00001 0.00001 2.99785 D77 1.21497 0.00000 0.00000 0.00001 0.00001 1.21498 D78 -1.95158 0.00000 0.00000 0.00001 0.00001 -1.95157 D79 -2.71208 0.00000 0.00000 0.00001 0.00001 -2.71207 D80 0.40456 0.00000 0.00000 0.00001 0.00001 0.40457 D81 0.00756 -0.00000 0.00000 0.00000 0.00000 0.00756 D82 -3.13545 0.00000 0.00000 -0.00000 -0.00000 -3.13546 D83 -3.13924 -0.00000 0.00000 0.00001 0.00001 -3.13923 D84 0.00093 0.00000 0.00000 0.00001 0.00001 0.00094 D85 -3.10780 0.00000 0.00000 0.00011 0.00011 -3.10769 D86 0.03391 0.00000 0.00000 0.00011 0.00011 0.03403 D87 0.03528 0.00000 0.00000 0.00012 0.00012 0.03539 D88 -3.10620 0.00000 0.00000 0.00012 0.00012 -3.10608 D89 -3.14006 -0.00000 0.00000 0.00001 0.00001 -3.14005 D90 0.00380 0.00000 0.00000 0.00001 0.00001 0.00381 D91 0.00142 -0.00000 0.00000 0.00001 0.00001 0.00142 D92 -3.13791 0.00000 0.00000 0.00001 0.00001 -3.13790 D93 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D94 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00056 D95 -0.00092 -0.00000 0.00000 -0.00001 -0.00001 -0.00093 D96 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D97 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14137 D99 3.13839 -0.00000 0.00000 -0.00001 -0.00001 3.13838 D100 -0.00201 -0.00000 0.00000 -0.00001 -0.00001 -0.00202 D101 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D103 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D104 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D105 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -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 0.000398 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-2.821016D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681345 5.296134 7.291131 2 9 0 -1.137511 7.905128 3.756137 3 9 0 3.818429 9.714327 3.895192 4 8 0 3.133354 5.687216 4.876679 5 1 0 3.391102 5.429053 3.965697 6 7 0 5.358885 7.366239 0.981251 7 7 0 4.540773 5.973067 2.545031 8 7 0 5.011676 7.104822 3.122679 9 7 0 2.004547 7.550144 8.468185 10 7 0 -0.402276 9.353916 15.460022 11 6 0 4.769112 6.181526 1.262303 12 6 0 5.489066 7.920757 2.171440 13 6 0 4.924410 7.275485 4.563122 14 6 0 3.515668 7.001709 5.052187 15 6 0 2.372632 8.051850 4.905988 16 6 0 1.032761 7.532491 4.538646 17 6 0 0.076674 8.366436 4.096380 18 6 0 0.271899 9.799069 4.214823 19 6 0 1.548726 10.216451 4.189310 20 6 0 2.586040 9.405646 4.365772 21 6 0 3.013404 7.630594 6.283471 22 6 0 2.262687 6.939583 7.351493 23 6 0 1.047619 5.496001 8.873037 24 6 0 1.313240 6.747711 9.348474 25 6 0 0.937732 7.291086 10.666802 26 6 0 0.270639 6.511127 11.617448 27 6 0 -0.076229 7.036705 12.849175 28 6 0 0.242466 8.363432 13.153803 29 6 0 0.909556 9.151833 12.212918 30 6 0 1.251654 8.616388 10.983006 31 6 0 -0.114415 8.912070 14.430047 32 1 0 4.500528 5.453287 0.510654 33 1 0 5.907959 8.892194 2.387998 34 1 0 0.829440 6.475537 4.642604 35 1 0 -0.577577 10.416328 4.500417 36 1 0 3.614142 8.436766 6.691016 37 1 0 0.524730 4.685897 9.358403 38 1 0 0.018225 5.479728 11.399739 39 1 0 -0.592774 6.424882 13.579584 40 1 0 1.156306 10.180404 12.449651 41 1 0 1.768263 9.220321 10.247861 42 1 0 5.254278 8.281057 4.805026 43 1 0 5.585818 6.551602 5.046399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220056 0.000000 3 F 5.968246 5.277677 0.000000 4 O 2.844444 4.941158 4.201222 0.000000 5 H 3.741584 5.165578 4.307105 0.981310 0.000000 6 N 7.591063 7.084741 4.046922 4.790247 4.065929 7 N 5.582117 6.119031 4.042492 2.738452 1.906826 8 N 5.633689 6.233319 2.971555 2.934998 2.478939 9 N 2.563294 5.674675 5.374581 4.200432 5.166620 10 N 9.356166 11.816111 12.316230 11.745319 12.724534 11 C 6.831178 6.639141 4.507392 3.997969 3.126254 12 C 6.899176 6.813445 2.996538 4.225683 3.718790 13 C 4.677322 6.147728 2.759941 2.414290 2.473310 14 C 3.359553 4.914060 2.964557 1.380166 1.915522 15 C 3.709549 3.696591 2.424019 2.484160 2.966562 16 C 3.605292 2.336933 3.596441 2.816346 3.211619 17 C 4.712554 1.342690 3.982212 4.138887 4.430658 18 C 5.632640 2.404962 3.561913 5.053050 5.374805 19 C 5.817938 3.570115 2.343114 4.847422 5.134543 20 C 5.124869 4.060547 1.354810 3.793060 4.076944 21 C 2.870447 4.867533 3.270150 2.402118 3.218931 22 C 1.744284 5.041846 4.697398 2.907093 3.875388 23 C 1.715803 6.063114 7.088766 4.511955 5.438602 24 C 2.544649 6.214502 6.694405 4.943119 5.918671 25 C 3.990983 7.241614 7.747594 6.396772 7.375026 26 C 4.709916 8.107178 9.081879 7.369664 8.334115 27 C 6.083625 9.195858 10.124812 8.699612 9.670735 28 C 6.771234 9.509496 10.016702 9.166797 10.146221 29 C 6.299687 8.789875 8.829638 8.412447 9.382634 30 C 4.983839 7.644713 7.617802 7.029088 7.998685 31 C 8.201455 10.770005 11.273599 10.593136 11.572497 32 H 7.344887 6.952134 5.484234 4.581054 3.628875 33 H 7.405176 7.244636 2.704380 4.915674 4.562570 34 H 3.021826 2.588136 4.470172 2.446276 2.848762 35 H 6.253575 2.678359 4.492657 6.023046 6.396033 36 H 3.736230 5.610202 3.080670 3.329114 4.064904 37 H 2.446173 6.671722 8.122822 5.281422 6.152207 38 H 4.436252 8.102033 9.417622 7.231694 8.163569 39 H 6.781617 9.949270 11.138519 9.495723 10.454175 40 H 7.123347 9.274463 8.971225 9.024819 9.977330 41 H 4.914168 7.232962 6.693551 6.572359 7.514846 42 H 5.277910 6.488178 2.223449 3.351337 3.508536 43 H 4.675461 6.978536 3.801549 2.605868 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206071 6.633503 6.149438 0.000000 10 N 15.709126 14.235900 13.659405 7.611318 0.000000 11 C 1.352910 1.319464 2.091007 7.838410 15.439641 12 C 1.319465 2.198256 1.341084 7.206124 14.606446 13 C 3.609266 2.432315 1.453140 4.883704 12.305929 14 C 4.483620 2.897374 2.443701 3.775356 11.366890 15 C 4.979090 3.820509 3.322892 3.616136 10.990137 16 C 5.603397 4.325789 4.244954 4.047958 11.164827 17 C 6.213387 5.297460 5.185944 4.847237 11.416517 18 C 6.500161 5.970744 5.560327 5.113787 11.274181 19 C 5.738699 5.446311 4.776187 5.062187 11.470803 20 C 4.827301 4.349560 3.566901 4.539913 11.489781 21 C 5.803852 4.365339 3.776259 2.407746 9.942122 22 C 7.095665 5.406098 5.046495 1.298624 8.870134 23 C 9.185048 7.243851 7.167195 2.301982 7.770075 24 C 9.314518 7.569932 7.250275 1.377211 6.861946 25 C 10.647166 8.982330 8.575869 2.457462 5.387563 26 C 11.821597 10.041529 9.746333 3.742171 4.826969 27 C 13.057438 11.341226 10.977074 4.877122 3.506037 28 C 13.241721 11.693388 11.178235 5.071625 2.591408 29 C 12.212093 10.805477 10.180869 4.217515 3.507909 30 C 10.884269 9.434239 8.843491 2.833381 4.829400 31 C 14.601943 13.098172 12.545897 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209133 33 H 2.146849 3.227253 2.130206 7.348905 14.522743 34 H 5.891921 4.292584 4.494138 4.143758 11.261382 35 H 7.545141 7.054332 6.641083 5.534036 11.012374 36 H 6.065606 4.910972 4.057118 2.556409 9.688563 37 H 10.036432 8.012955 8.054076 3.344586 7.738184 38 H 11.858603 9.955033 9.802307 4.101964 5.627793 39 H 13.965185 12.178620 11.883562 5.842832 3.485911 40 H 12.534169 11.280859 10.550616 4.846632 3.489211 41 H 10.109414 8.807102 8.109457 2.452053 5.647628 42 H 3.933077 3.308094 2.067046 4.951133 12.111010 43 H 4.152176 2.771942 2.082400 5.052842 12.335063 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540739 0.000000 14 C 4.075174 3.610769 1.516144 0.000000 15 C 4.745278 4.148144 2.689214 1.559071 0.000000 16 C 5.149742 5.060936 3.900204 2.590422 1.483215 17 C 5.901253 5.761771 4.990849 3.821352 2.454761 18 C 6.482971 5.909509 5.304305 4.364452 2.818433 19 C 5.934549 4.986811 4.492690 3.866263 2.424448 20 C 4.979183 3.930337 3.169307 2.667262 1.473140 21 C 5.513115 4.808523 2.595698 1.470995 1.576548 22 C 6.628352 6.181033 3.869446 2.619280 2.688814 23 C 8.499572 8.397458 6.063947 4.791380 4.901582 24 C 8.811911 8.385903 6.018197 4.834593 4.749607 25 C 10.215439 9.658277 7.290320 6.184933 5.985372 26 C 11.294862 10.883295 8.485597 7.339859 7.199715 27 C 12.588258 12.073445 9.681017 8.584636 8.373867 28 C 12.909648 12.179289 9.843985 8.843321 8.524151 29 C 11.984776 11.104897 8.840765 7.917760 7.532714 30 C 10.620410 9.802206 7.516786 6.550386 6.205275 31 C 14.307137 13.514997 11.199303 10.235782 9.880945 32 H 1.080485 3.134299 4.463472 4.898273 5.531676 33 H 3.148314 1.079842 2.883102 4.049061 4.420972 34 H 5.199412 5.468768 4.173130 2.767749 2.221615 35 H 7.550232 6.961046 6.335668 5.358986 3.802496 36 H 5.990908 4.920180 2.755596 2.180561 2.208129 37 H 9.262749 9.314580 7.004133 5.731683 5.879488 38 H 11.217444 11.002283 8.604344 7.405400 7.370742 39 H 13.435939 13.014306 10.604690 9.483065 9.309775 40 H 12.417734 11.380704 9.210565 8.390063 7.932026 41 H 9.948850 8.986758 6.786745 5.913602 5.501472 42 H 4.146601 2.668467 1.085590 2.172690 2.892510 43 H 3.888875 3.185803 1.093172 2.118526 3.548947 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450716 0.000000 19 C 2.755339 2.366036 1.343557 0.000000 20 C 2.439523 2.729368 2.352195 1.328370 0.000000 21 C 2.641399 3.734865 4.061704 3.635581 2.647832 22 C 3.126719 4.172568 4.688133 4.609448 3.885943 23 C 4.788994 5.656730 6.388826 6.668663 6.161778 24 C 4.881495 5.633281 6.062140 6.221301 5.788951 25 C 6.133646 6.713289 6.954232 7.133651 6.847719 26 C 7.192597 7.748952 8.099964 8.398819 8.144085 27 C 8.398842 8.854546 9.072148 9.367205 9.201504 28 C 8.691143 9.058941 9.053579 9.246737 9.154673 29 C 7.844227 8.196873 8.049537 8.119128 8.028245 30 C 6.538541 6.990613 6.940241 6.985897 6.796418 31 C 10.052814 10.349826 10.260935 10.456584 10.431956 32 H 5.707295 6.396433 7.105491 6.703236 5.843658 33 H 5.499239 6.099088 5.993737 4.899111 3.900047 34 H 1.081341 2.107253 3.397015 3.836311 3.427509 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387569 4.376984 3.700238 2.720750 37 H 5.620610 6.437081 7.257056 7.639052 7.172962 38 H 7.233099 7.853379 8.387137 8.761808 8.454774 39 H 9.252444 9.703038 9.991573 10.350810 10.192357 40 H 8.343303 8.615870 8.290957 8.269735 8.245816 41 H 5.998739 6.436716 6.242724 6.143819 5.941555 42 H 4.295640 5.226572 5.241832 4.225633 2.928675 43 H 4.685114 5.877655 6.282937 5.519406 4.196128 21 22 23 24 25 21 C 0.000000 22 C 1.477073 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101416 4.727600 3.027535 2.508233 1.398955 27 C 7.280591 5.975322 4.409815 3.777439 2.419830 28 C 7.444234 6.306778 5.214920 4.270555 2.796157 29 C 6.472920 5.509852 4.953683 3.761356 2.419431 30 C 5.114800 4.125742 3.772322 2.483433 1.398198 31 C 8.819985 7.723163 6.625723 5.704825 4.230439 32 H 6.346465 7.349428 9.047313 9.483744 10.918717 33 H 5.014458 6.460416 8.787080 8.611531 9.788018 34 H 2.965856 3.099615 4.347834 4.738497 6.080116 35 H 4.882083 5.318222 6.780169 6.366914 7.077259 36 H 1.084846 2.122314 4.471729 3.899890 4.927741 37 H 4.931526 3.482425 1.079472 2.207470 2.944399 38 H 6.306626 4.853564 2.728395 2.737250 2.159562 39 H 8.227486 6.870786 5.070039 4.651817 3.402507 40 H 6.926191 6.141516 5.894710 4.628747 3.402129 41 H 4.449044 3.719566 4.034852 2.670157 2.141784 42 H 2.762321 4.151344 6.480836 6.206919 7.346634 43 H 3.051538 4.062904 6.029321 6.066402 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931968 13.254924 13.654643 12.787389 11.411860 33 H 11.073915 12.193833 12.177026 11.026355 9.779131 34 H 6.997283 8.275442 8.737803 8.029859 6.705386 35 H 8.162242 9.020807 8.931291 7.955701 6.972075 36 H 6.257542 7.314502 7.289801 6.190114 4.902529 37 H 2.915358 4.251227 5.292353 5.314220 4.314686 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146225 41 H 3.385022 3.864863 3.392170 2.145581 1.082616 42 H 8.624291 9.729905 9.737922 8.632017 7.368913 43 H 8.451713 9.652845 9.877457 8.943580 7.634895 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464038 4.163096 0.000000 34 H 10.130232 5.620934 6.059277 0.000000 35 H 10.053599 8.144761 6.989096 4.186854 0.000000 36 H 8.603526 6.919805 4.897445 3.974541 5.127173 37 H 6.632542 9.730289 9.760053 5.053160 7.592954 38 H 4.580539 11.775564 11.293599 6.878123 8.504448 39 H 2.671745 14.059967 13.175688 9.049579 9.917820 40 H 2.673083 13.269103 11.201542 8.647708 8.139553 41 H 4.596757 10.792081 8.889443 6.311429 6.321907 42 H 11.039115 5.196735 2.577366 4.781786 6.217934 43 H 11.230197 4.791361 3.556578 4.774094 7.295316 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621689 2.248058 0.000000 39 H 8.318545 4.700133 2.453235 0.000000 40 H 6.499470 6.335953 4.949131 4.294179 0.000000 41 H 4.083182 4.785239 4.287365 4.948672 2.478735 42 H 2.504246 7.485121 8.874341 10.706366 8.879255 43 H 3.185296 6.905711 8.515394 10.535953 9.359322 41 42 43 41 H 0.000000 42 H 6.531383 0.000000 43 H 6.982191 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185740 0.0636833 0.0615257 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571640895 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000081 0.000064 -0.000042 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3212 3149. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2148. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2848 1711. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000828 -0.000000051 -0.000000097 2 9 0.000000329 0.000001361 -0.000000259 3 9 0.000000986 -0.000000298 0.000000328 4 8 -0.000000327 -0.000000405 -0.000000740 5 1 -0.000000653 0.000000034 0.000000465 6 7 0.000000582 -0.000000370 0.000000026 7 7 -0.000000150 -0.000000220 -0.000000242 8 7 0.000000179 -0.000000305 0.000000367 9 7 -0.000000114 -0.000000125 -0.000000015 10 7 -0.000000077 -0.000000095 -0.000000109 11 6 -0.000000280 -0.000000830 0.000000303 12 6 0.000000438 -0.000000728 0.000000486 13 6 0.000000114 -0.000000719 0.000000087 14 6 -0.000000260 0.000000312 0.000000181 15 6 0.000000564 -0.000000186 -0.000000465 16 6 0.000000096 0.000000872 -0.000000071 17 6 0.000000393 0.000000669 -0.000000045 18 6 0.000001070 0.000000934 0.000000157 19 6 0.000001314 0.000000840 0.000000060 20 6 0.000000605 -0.000000146 0.000000388 21 6 0.000000119 -0.000000385 0.000000361 22 6 -0.000000149 0.000000100 -0.000000158 23 6 -0.000000799 0.000000316 -0.000000507 24 6 -0.000000524 -0.000000007 0.000000013 25 6 -0.000000373 0.000000112 -0.000000111 26 6 -0.000000633 0.000000180 -0.000000569 27 6 -0.000000784 0.000000234 0.000000010 28 6 -0.000000314 -0.000000161 0.000000009 29 6 0.000000188 0.000000197 0.000000140 30 6 -0.000000029 -0.000000428 -0.000000079 31 6 -0.000000195 0.000000239 -0.000000016 32 1 -0.000000194 -0.000000153 -0.000000075 33 1 0.000000781 -0.000000739 0.000000552 34 1 -0.000000151 0.000000604 -0.000000282 35 1 0.000001097 0.000001135 0.000000093 36 1 0.000000272 -0.000000423 0.000000183 37 1 -0.000001188 0.000000291 -0.000000391 38 1 -0.000001103 0.000000279 -0.000000375 39 1 -0.000000936 0.000000291 -0.000000351 40 1 0.000000415 -0.000000254 0.000000184 41 1 0.000000314 -0.000000175 0.000000097 42 1 0.000000364 -0.000000804 0.000000366 43 1 -0.000000159 -0.000000994 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001361 RMS 0.000000489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000621 RMS 0.000000093 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 24 120 DE= 2.46D-11 DEPred=-2.82D-11 R=-8.70D-01 Trust test=-8.70D-01 RLast= 2.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00107 0.00264 0.00326 0.00712 0.01112 Eigenvalues --- 0.01359 0.01566 0.01620 0.01661 0.01835 Eigenvalues --- 0.01912 0.01995 0.02013 0.02113 0.02123 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02241 0.02247 0.02342 0.02414 0.02501 Eigenvalues --- 0.02512 0.02547 0.02604 0.02625 0.02869 Eigenvalues --- 0.03172 0.03890 0.04339 0.05337 0.05724 Eigenvalues --- 0.05899 0.05968 0.06647 0.06700 0.07562 Eigenvalues --- 0.08385 0.08648 0.09299 0.10632 0.12388 Eigenvalues --- 0.13143 0.14639 0.15782 0.15911 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16037 0.16113 Eigenvalues --- 0.16819 0.17912 0.19057 0.19857 0.21052 Eigenvalues --- 0.22005 0.22521 0.22853 0.22972 0.23880 Eigenvalues --- 0.24013 0.24308 0.24402 0.24608 0.25006 Eigenvalues --- 0.25230 0.25894 0.26245 0.27071 0.28330 Eigenvalues --- 0.29109 0.29698 0.30973 0.31852 0.32802 Eigenvalues --- 0.33214 0.34028 0.34392 0.35047 0.35135 Eigenvalues --- 0.35294 0.35357 0.35387 0.35460 0.35472 Eigenvalues --- 0.35517 0.35636 0.35667 0.35785 0.35903 Eigenvalues --- 0.36160 0.36346 0.36691 0.41804 0.42737 Eigenvalues --- 0.43097 0.43539 0.45284 0.46142 0.46917 Eigenvalues --- 0.47031 0.48460 0.49193 0.49391 0.49811 Eigenvalues --- 0.50843 0.51551 0.51761 0.53550 0.54503 Eigenvalues --- 0.54796 0.56319 0.57755 0.59214 0.60908 Eigenvalues --- 0.64930 0.68017 1.33012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-9.02209663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45803 0.54197 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 -0.00000 -0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 -0.00000 0.00000 0.00000 2.86510 R19 2.05147 0.00000 0.00000 -0.00000 0.00000 2.05147 R20 2.06580 0.00000 -0.00000 -0.00000 -0.00000 2.06580 R21 2.94622 -0.00000 -0.00000 -0.00000 -0.00000 2.94621 R22 2.77978 -0.00000 -0.00000 -0.00000 -0.00000 2.77978 R23 2.80287 -0.00000 0.00000 -0.00000 -0.00000 2.80287 R24 2.78383 -0.00000 -0.00000 -0.00000 -0.00000 2.78383 R25 2.97924 0.00000 0.00000 0.00000 0.00000 2.97925 R26 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74146 0.00000 0.00000 0.00000 0.00000 2.74146 R29 2.53896 0.00000 0.00000 0.00000 0.00000 2.53896 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51025 0.00000 0.00000 0.00000 0.00000 2.51026 R32 2.79126 -0.00000 -0.00000 -0.00000 -0.00000 2.79126 R33 2.05006 0.00000 -0.00000 -0.00000 -0.00000 2.05006 R34 2.57958 -0.00000 -0.00000 -0.00000 -0.00000 2.57958 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78647 -0.00000 0.00000 -0.00000 -0.00000 2.78647 R37 2.64364 -0.00000 -0.00000 -0.00000 -0.00000 2.64364 R38 2.64221 -0.00000 -0.00000 -0.00000 -0.00000 2.64221 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04832 0.00000 -0.00000 0.00000 -0.00000 2.04832 R41 2.64195 -0.00000 -0.00000 -0.00000 -0.00000 2.64195 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R44 2.71040 0.00000 -0.00000 -0.00000 -0.00000 2.71040 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04831 -0.00000 -0.00000 -0.00000 -0.00000 2.04831 R47 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A1 1.55224 -0.00000 -0.00000 -0.00000 -0.00000 1.55224 A2 1.87115 0.00000 -0.00000 0.00000 0.00000 1.87115 A3 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0.00000 0.00001 3.06492 D55 -2.47239 0.00000 0.00000 -0.00000 0.00000 -2.47239 D56 0.51499 0.00000 0.00000 0.00000 0.00000 0.51500 D57 1.24607 0.00000 0.00001 0.00000 0.00001 1.24608 D58 -2.04973 0.00000 0.00001 0.00000 0.00001 -2.04972 D59 -0.19971 -0.00000 0.00000 0.00000 0.00000 -0.19971 D60 -2.55695 -0.00000 0.00000 0.00000 0.00000 -2.55695 D61 2.31914 -0.00000 -0.00000 -0.00000 -0.00000 2.31914 D62 -0.03810 -0.00000 -0.00000 -0.00000 -0.00000 -0.03811 D63 3.13673 0.00000 0.00000 -0.00000 0.00000 3.13673 D64 -0.20040 0.00000 0.00000 0.00000 0.00000 -0.20040 D65 -0.01837 0.00000 0.00000 0.00000 0.00000 -0.01837 D66 2.92769 0.00000 0.00000 0.00000 0.00000 2.92769 D67 -2.83343 0.00000 0.00000 0.00000 0.00000 -2.83343 D68 0.50559 0.00000 0.00000 0.00000 0.00000 0.50559 D69 0.49955 0.00000 0.00000 0.00000 0.00000 0.49955 D70 -2.44461 -0.00000 0.00000 -0.00000 0.00000 -2.44461 D71 -0.27234 -0.00000 -0.00000 -0.00000 -0.00000 -0.27234 D72 2.65769 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00087 D109 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D110 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D112 0.00005 0.00000 -0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.403937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681350 5.296136 7.291133 2 9 0 -1.137518 7.905090 3.756136 3 9 0 3.818405 9.714333 3.895182 4 8 0 3.133371 5.687217 4.876685 5 1 0 3.391123 5.429053 3.965706 6 7 0 5.358886 7.366245 0.981251 7 7 0 4.540792 5.973070 2.545039 8 7 0 5.011679 7.104836 3.122680 9 7 0 2.004546 7.550147 8.468185 10 7 0 -0.402259 9.353913 15.460028 11 6 0 4.769129 6.181525 1.262310 12 6 0 5.489057 7.920773 2.171437 13 6 0 4.924411 7.275504 4.563122 14 6 0 3.515671 7.001716 5.052188 15 6 0 2.372625 8.051842 4.905980 16 6 0 1.032759 7.532472 4.538639 17 6 0 0.076663 8.366408 4.096378 18 6 0 0.271876 9.799043 4.214824 19 6 0 1.548699 10.216438 4.189306 20 6 0 2.586020 9.405640 4.365765 21 6 0 3.013399 7.630600 6.283468 22 6 0 2.262688 6.939586 7.351492 23 6 0 1.047622 5.496003 8.873038 24 6 0 1.313241 6.747714 9.348474 25 6 0 0.937733 7.291089 10.666802 26 6 0 0.270577 6.511152 11.617421 27 6 0 -0.076288 7.036729 12.849149 28 6 0 0.242475 8.363433 13.153806 29 6 0 0.909627 9.151813 12.212947 30 6 0 1.251721 8.616369 10.983033 31 6 0 -0.114401 8.912071 14.430051 32 1 0 4.500557 5.453277 0.510664 33 1 0 5.907934 8.892217 2.387991 34 1 0 0.829449 6.475515 4.642594 35 1 0 -0.577605 10.416293 4.500422 36 1 0 3.614127 8.436781 6.691011 37 1 0 0.524740 4.685896 9.358406 38 1 0 0.018104 5.479772 11.399688 39 1 0 -0.592883 6.424924 13.579538 40 1 0 1.156429 10.180367 12.449701 41 1 0 1.768376 9.220285 10.247907 42 1 0 5.254268 8.281080 4.805023 43 1 0 5.585826 6.551629 5.046402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220044 0.000000 3 F 5.968245 5.277677 0.000000 4 O 2.844445 4.941162 4.201223 0.000000 5 H 3.741585 5.165585 4.307106 0.981309 0.000000 6 N 7.591063 7.084745 4.046924 4.790246 4.065929 7 N 5.582120 6.119041 4.042496 2.738452 1.906827 8 N 5.633692 6.233321 2.971554 2.934998 2.478939 9 N 2.563294 5.674677 5.374582 4.200431 5.166619 10 N 9.356166 11.816124 12.316232 11.745318 12.724532 11 C 6.831179 6.639151 4.507396 3.997969 3.126254 12 C 6.899176 6.813443 2.996536 4.225682 3.718789 13 C 4.677327 6.147730 2.759942 2.414291 2.473309 14 C 3.359555 4.914062 2.964557 1.380167 1.915522 15 C 3.709546 3.696591 2.424019 2.484159 2.966560 16 C 3.605286 2.336933 3.596440 2.816347 3.211620 17 C 4.712542 1.342690 3.982212 4.138889 4.430663 18 C 5.632625 2.404962 3.561912 5.053051 5.374809 19 C 5.817929 3.570116 2.343115 4.847423 5.134548 20 C 5.124864 4.060547 1.354811 3.793060 4.076946 21 C 2.870447 4.867532 3.270151 2.402118 3.218930 22 C 1.744284 5.041843 4.697399 2.907093 3.875387 23 C 1.715803 6.063103 7.088765 4.511956 5.438601 24 C 2.544649 6.214497 6.694405 4.943119 5.918670 25 C 3.990983 7.241614 7.747595 6.396772 7.375025 26 C 4.709917 8.107132 9.081874 7.369667 8.334116 27 C 6.083626 9.195823 10.124807 8.699614 9.670736 28 C 6.771235 9.509504 10.016703 9.166796 10.146219 29 C 6.299687 8.789925 8.829645 8.412443 9.382630 30 C 4.983839 7.644764 7.617810 7.029084 7.998682 31 C 8.201455 10.770016 11.273600 10.593135 11.572495 32 H 7.344888 6.952148 5.484240 4.581055 3.628876 33 H 7.405175 7.244628 2.704372 4.915671 4.562568 34 H 3.021825 2.588137 4.470170 2.446276 2.848760 35 H 6.253555 2.678359 4.492657 6.023045 6.396037 36 H 3.736232 5.610197 3.080670 3.329115 4.064904 37 H 2.446172 6.671712 8.122821 5.281423 6.152207 38 H 4.436253 8.101946 9.417612 7.231701 8.163573 39 H 6.781617 9.949208 11.138511 9.495727 10.454177 40 H 7.123347 9.274543 8.971237 9.024814 9.977325 41 H 4.914167 7.233053 6.693566 6.572352 7.514839 42 H 5.277914 6.488179 2.223449 3.351338 3.508536 43 H 4.675470 6.978538 3.801549 2.605868 2.691617 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206070 6.633504 6.149436 0.000000 10 N 15.709125 14.235899 13.659401 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439641 12 C 1.319465 2.198256 1.341084 7.206123 14.606442 13 C 3.609266 2.432315 1.453140 4.883702 12.305924 14 C 4.483620 2.897375 2.443700 3.775356 11.366889 15 C 4.979086 3.820509 3.322888 3.616141 10.990145 16 C 5.603394 4.325792 4.244952 4.047964 11.164841 17 C 6.213391 5.297468 5.185945 4.847237 11.416527 18 C 6.500167 5.970753 5.560329 5.113781 11.274184 19 C 5.738706 5.446321 4.776190 5.062184 11.470805 20 C 4.827303 4.349565 3.566901 4.539913 11.489786 21 C 5.803852 4.365340 3.776259 2.407746 9.942121 22 C 7.095665 5.406099 5.046495 1.298624 8.870134 23 C 9.185048 7.243853 7.167196 2.301982 7.770076 24 C 9.314518 7.569933 7.250275 1.377211 6.861947 25 C 10.647166 8.982330 8.575867 2.457462 5.387563 26 C 11.821598 10.041534 9.746339 3.742172 4.826969 27 C 13.057439 11.341230 10.977078 4.877122 3.506036 28 C 13.241720 11.693388 11.178232 5.071625 2.591407 29 C 12.212090 10.805471 10.180859 4.217514 3.507909 30 C 10.884267 9.434234 8.843481 2.833379 4.829400 31 C 14.601941 13.098171 12.545893 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130205 7.348901 14.522736 34 H 5.891912 4.292582 4.494132 4.143770 11.261402 35 H 7.545149 7.054342 6.641085 5.534026 11.012374 36 H 6.065607 4.910973 4.057119 2.556407 9.688558 37 H 10.036432 8.012956 8.054078 3.344586 7.738185 38 H 11.858608 9.955043 9.802321 4.101966 5.627791 39 H 13.965188 12.178627 11.883571 5.842833 3.485909 40 H 12.534164 11.280850 10.550600 4.846631 3.489213 41 H 10.109409 8.807093 8.109439 2.452050 5.647629 42 H 3.933078 3.308094 2.067046 4.951131 12.111003 43 H 4.152174 2.771938 2.082400 5.052841 12.335055 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610767 1.516144 0.000000 15 C 4.745277 4.148138 2.689212 1.559069 0.000000 16 C 5.149743 5.060930 3.900203 2.590422 1.483215 17 C 5.901262 5.761770 4.990849 3.821352 2.454761 18 C 6.482983 5.909510 5.304304 4.364450 2.818431 19 C 5.934560 4.986812 4.492690 3.866262 2.424449 20 C 4.979188 3.930334 3.169306 2.667261 1.473139 21 C 5.513115 4.808522 2.595698 1.470995 1.576550 22 C 6.628352 6.181032 3.869447 2.619280 2.688815 23 C 8.499573 8.397458 6.063950 4.791381 4.901581 24 C 8.811912 8.385903 6.018198 4.834593 4.749610 25 C 10.215440 9.658275 7.290319 6.184933 5.985376 26 C 11.294864 10.883298 8.485608 7.339862 7.199706 27 C 12.588260 12.073447 9.681025 8.584638 8.373862 28 C 12.909648 12.179286 9.843981 8.843320 8.524158 29 C 11.984774 11.104889 8.840749 7.917756 7.532732 30 C 10.620409 9.802198 7.516770 6.550382 6.205295 31 C 14.307137 13.514993 11.199298 10.235781 9.880952 32 H 1.080485 3.134299 4.463471 4.898275 5.531676 33 H 3.148315 1.079842 2.883102 4.049057 4.420963 34 H 5.199407 5.468759 4.173129 2.767750 2.221615 35 H 7.550245 6.961047 6.335666 5.358982 3.802494 36 H 5.990910 4.920180 2.755597 2.180561 2.208130 37 H 9.262749 9.314579 7.004136 5.731684 5.879487 38 H 11.217448 11.002292 8.604367 7.405407 7.370723 39 H 13.435941 13.014312 10.604705 9.483069 9.309764 40 H 12.417731 11.380691 9.210539 8.390056 7.932053 41 H 9.948847 8.986744 6.786716 5.913594 5.501505 42 H 4.146602 2.668468 1.085590 2.172690 2.892509 43 H 3.888872 3.185803 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755341 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352193 1.328370 0.000000 21 C 2.641400 3.734862 4.061697 3.635577 2.647831 22 C 3.126720 4.172564 4.688125 4.609442 3.885941 23 C 4.788991 5.656719 6.388810 6.668653 6.161773 24 C 4.881498 5.633277 6.062129 6.221294 5.788949 25 C 6.133651 6.713287 6.954223 7.133646 6.847719 26 C 7.192577 7.748914 8.099918 8.398788 8.144069 27 C 8.398829 8.854516 9.072109 9.367178 9.201491 28 C 8.691154 9.058947 9.053576 9.246735 9.154675 29 C 7.844261 8.196913 8.049572 8.119153 8.028262 30 C 6.538577 6.990655 6.940278 6.985925 6.796436 31 C 10.052826 10.349834 10.260936 10.456584 10.431958 32 H 5.707299 6.396445 7.105507 6.703251 5.843665 33 H 5.499230 6.099080 5.993731 4.899105 3.900039 34 H 1.081341 2.107253 3.397015 3.836313 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323864 36 H 3.480509 4.387564 4.376974 3.700230 2.720746 37 H 5.620608 6.437071 7.257041 7.639043 7.172958 38 H 7.233056 7.853308 8.387060 8.761755 8.454745 39 H 9.252417 9.702988 9.991514 10.350768 10.192336 40 H 8.343353 8.615935 8.291022 8.269783 8.245845 41 H 5.998799 6.436794 6.242801 6.143878 5.941591 42 H 4.295639 5.226572 5.241830 4.225632 2.928674 43 H 4.685114 5.877656 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101417 4.727601 3.027535 2.508233 1.398955 27 C 7.280592 5.975322 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214921 4.270555 2.796157 29 C 6.472917 5.509851 4.953684 3.761356 2.419432 30 C 5.114798 4.125741 3.772323 2.483433 1.398198 31 C 8.819984 7.723163 6.625724 5.704825 4.230439 32 H 6.346467 7.349429 9.047313 9.483746 10.918718 33 H 5.014455 6.460413 8.787078 8.611529 9.788015 34 H 2.965860 3.099623 4.347838 4.738507 6.080129 35 H 4.882074 5.318210 6.780147 6.366897 7.077245 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931526 3.482425 1.079472 2.207470 2.944400 38 H 6.306628 4.853566 2.728394 2.737250 2.159562 39 H 8.227488 6.870787 5.070039 4.651817 3.402507 40 H 6.926187 6.141514 5.894712 4.628747 3.402129 41 H 4.449040 3.719564 4.034852 2.670157 2.141784 42 H 2.762321 4.151345 6.480838 6.206919 7.346632 43 H 3.051539 4.062906 6.029327 6.066404 7.330789 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931969 13.254926 13.654644 12.787391 11.411862 33 H 11.073918 12.193834 12.177020 11.026342 9.779119 34 H 6.997272 8.275438 8.737821 8.029897 6.705425 35 H 8.162182 9.020755 8.931284 7.955741 6.972116 36 H 6.257547 7.314505 7.289797 6.190102 4.902517 37 H 2.915357 4.251228 5.292354 5.314222 4.314687 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624302 9.729912 9.737917 8.631999 7.368894 43 H 8.451734 9.652861 9.877451 8.943554 7.634868 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464031 4.163096 0.000000 34 H 10.130251 5.620929 6.059265 0.000000 35 H 10.053596 8.144778 6.989090 4.186854 0.000000 36 H 8.603521 6.919807 4.897444 3.974544 5.127159 37 H 6.632544 9.730290 9.760051 5.053164 7.592932 38 H 4.580539 11.775565 11.293608 6.878089 8.504352 39 H 2.671744 14.059967 13.175693 9.049561 9.917742 40 H 2.673083 13.269106 11.201524 8.647760 8.139630 41 H 4.596757 10.792084 8.889424 6.311488 6.321998 42 H 11.039109 5.196736 2.577366 4.781785 6.217930 43 H 11.230189 4.791357 3.556579 4.774094 7.295314 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621702 2.248055 0.000000 39 H 8.318552 4.700133 2.453235 0.000000 40 H 6.499453 6.335956 4.949131 4.294179 0.000000 41 H 4.083159 4.785240 4.287364 4.948672 2.478736 42 H 2.504247 7.485123 8.874365 10.706381 8.879227 43 H 3.185300 6.905717 8.515436 10.535981 9.359280 41 42 43 41 H 0.000000 42 H 6.531350 0.000000 43 H 6.982142 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571929488 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000040 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2486. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 917 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1738. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2865 1862. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000787 0.000000132 -0.000000264 2 9 0.000000312 0.000001388 -0.000000246 3 9 0.000000893 -0.000000268 0.000000342 4 8 -0.000000465 -0.000000114 -0.000000094 5 1 -0.000000482 -0.000000129 -0.000000116 6 7 0.000000425 -0.000000534 0.000000173 7 7 -0.000000204 -0.000000293 0.000000048 8 7 0.000000124 -0.000000644 0.000000165 9 7 -0.000000165 -0.000000097 0.000000000 10 7 -0.000000091 0.000000006 -0.000000095 11 6 -0.000000016 -0.000000315 0.000000078 12 6 0.000000499 -0.000000649 0.000000380 13 6 0.000000082 -0.000000694 0.000000198 14 6 -0.000000038 -0.000000242 0.000000054 15 6 0.000000282 0.000000107 0.000000051 16 6 0.000000180 0.000000605 -0.000000099 17 6 0.000000559 0.000000951 -0.000000066 18 6 0.000000916 0.000000906 0.000000049 19 6 0.000001101 0.000000472 0.000000219 20 6 0.000000906 0.000000098 0.000000202 21 6 0.000000068 -0.000000227 0.000000074 22 6 -0.000000255 -0.000000096 -0.000000071 23 6 -0.000000849 0.000000197 -0.000000276 24 6 -0.000000477 0.000000048 -0.000000147 25 6 -0.000000404 0.000000048 -0.000000118 26 6 -0.000000744 0.000000188 -0.000000299 27 6 -0.000000694 0.000000091 -0.000000279 28 6 -0.000000233 0.000000024 -0.000000122 29 6 0.000000146 -0.000000065 -0.000000003 30 6 0.000000030 -0.000000131 0.000000014 31 6 -0.000000214 0.000000098 0.000000121 32 1 -0.000000198 -0.000000148 -0.000000020 33 1 0.000000817 -0.000000800 0.000000422 34 1 -0.000000180 0.000000681 -0.000000220 35 1 0.000001131 0.000001158 0.000000059 36 1 0.000000308 -0.000000466 0.000000195 37 1 -0.000001161 0.000000307 -0.000000422 38 1 -0.000001065 0.000000285 -0.000000372 39 1 -0.000000934 0.000000266 -0.000000315 40 1 0.000000410 -0.000000187 0.000000180 41 1 0.000000267 -0.000000190 0.000000134 42 1 0.000000401 -0.000000825 0.000000315 43 1 -0.000000199 -0.000000946 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001388 RMS 0.000000456 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 0.000000021 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 24 121 DE= -4.00D-11 DEPred=-3.40D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00097 0.00270 0.00335 0.00714 0.01115 Eigenvalues --- 0.01364 0.01566 0.01620 0.01669 0.01835 Eigenvalues --- 0.01913 0.01994 0.02013 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02222 0.02233 Eigenvalues --- 0.02243 0.02248 0.02354 0.02413 0.02499 Eigenvalues --- 0.02512 0.02546 0.02604 0.02624 0.02866 Eigenvalues --- 0.03175 0.03897 0.04316 0.05327 0.05725 Eigenvalues --- 0.05896 0.05968 0.06647 0.06703 0.07560 Eigenvalues --- 0.08386 0.08697 0.09303 0.10682 0.12402 Eigenvalues --- 0.13131 0.14694 0.15790 0.15907 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16114 Eigenvalues --- 0.16868 0.17912 0.19073 0.19863 0.21061 Eigenvalues --- 0.22003 0.22556 0.22847 0.22970 0.23876 Eigenvalues --- 0.24015 0.24310 0.24399 0.24599 0.25006 Eigenvalues --- 0.25230 0.25890 0.26235 0.27044 0.28348 Eigenvalues --- 0.29091 0.29709 0.30913 0.31851 0.32802 Eigenvalues --- 0.33219 0.34015 0.34389 0.35044 0.35133 Eigenvalues --- 0.35290 0.35355 0.35388 0.35460 0.35472 Eigenvalues --- 0.35515 0.35635 0.35669 0.35785 0.35901 Eigenvalues --- 0.36159 0.36345 0.36707 0.41797 0.42731 Eigenvalues --- 0.43021 0.43551 0.45106 0.46138 0.46897 Eigenvalues --- 0.47023 0.48460 0.49204 0.49399 0.49815 Eigenvalues --- 0.50834 0.51592 0.51755 0.53555 0.54443 Eigenvalues --- 0.54805 0.56315 0.57826 0.59216 0.61001 Eigenvalues --- 0.64934 0.68049 1.32898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-5.07971929D-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= 9.72935303D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 -0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 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3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D97 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D98 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14137 D99 3.13838 -0.00000 0.00000 0.00000 0.00000 3.13838 D100 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 D101 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D103 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D104 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D105 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D106 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D108 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 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 0.000016 0.000004 NO Predicted change in Energy=-2.988694D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681360 5.296134 7.291136 2 9 0 -1.137523 7.905074 3.756145 3 9 0 3.818394 9.714332 3.895172 4 8 0 3.133377 5.687217 4.876687 5 1 0 3.391126 5.429054 3.965706 6 7 0 5.358893 7.366247 0.981250 7 7 0 4.540787 5.973078 2.545036 8 7 0 5.011678 7.104841 3.122678 9 7 0 2.004547 7.550149 8.468184 10 7 0 -0.402260 9.353915 15.460027 11 6 0 4.769128 6.181531 1.262308 12 6 0 5.489064 7.920775 2.171436 13 6 0 4.924411 7.275511 4.563120 14 6 0 3.515673 7.001717 5.052187 15 6 0 2.372623 8.051839 4.905980 16 6 0 1.032758 7.532464 4.538642 17 6 0 0.076658 8.366397 4.096383 18 6 0 0.271866 9.799032 4.214829 19 6 0 1.548688 10.216431 4.189306 20 6 0 2.586013 9.405637 4.365761 21 6 0 3.013400 7.630602 6.283468 22 6 0 2.262691 6.939587 7.351493 23 6 0 1.047631 5.496001 8.873040 24 6 0 1.313244 6.747715 9.348474 25 6 0 0.937734 7.291090 10.666802 26 6 0 0.270552 6.511162 11.617410 27 6 0 -0.076313 7.036739 12.849138 28 6 0 0.242475 8.363435 13.153805 29 6 0 0.909652 9.151807 12.212956 30 6 0 1.251745 8.616362 10.983043 31 6 0 -0.114402 8.912073 14.430050 32 1 0 4.500553 5.453284 0.510662 33 1 0 5.907946 8.892217 2.387990 34 1 0 0.829452 6.475506 4.642597 35 1 0 -0.577615 10.416280 4.500429 36 1 0 3.614125 8.436785 6.691009 37 1 0 0.524754 4.685893 9.358411 38 1 0 0.018058 5.479789 11.399668 39 1 0 -0.592928 6.424940 13.579518 40 1 0 1.156472 10.180354 12.449718 41 1 0 1.768419 9.220272 10.247925 42 1 0 5.254264 8.281088 4.805020 43 1 0 5.585830 6.551639 5.046400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220041 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844445 4.941163 4.201223 0.000000 5 H 3.741584 5.165583 4.307103 0.981309 0.000000 6 N 7.591066 7.084758 4.046922 4.790249 4.065932 7 N 5.582118 6.119035 4.042486 2.738451 1.906826 8 N 5.633692 6.233324 2.971551 2.934999 2.478941 9 N 2.563294 5.674671 5.374586 4.200431 5.166619 10 N 9.356166 11.816116 12.316237 11.745318 12.724532 11 C 6.831179 6.639153 4.507388 3.997970 3.126256 12 C 6.899180 6.813457 2.996539 4.225686 3.718793 13 C 4.677327 6.147731 2.759942 2.414291 2.473311 14 C 3.359555 4.914062 2.964558 1.380167 1.915521 15 C 3.709546 3.696591 2.424019 2.484158 2.966557 16 C 3.605285 2.336933 3.596439 2.816347 3.211617 17 C 4.712540 1.342690 3.982211 4.138890 4.430661 18 C 5.632623 2.404963 3.561912 5.053051 5.374807 19 C 5.817927 3.570116 2.343115 4.847423 5.134545 20 C 5.124864 4.060547 1.354810 3.793059 4.076943 21 C 2.870447 4.867531 3.270154 2.402118 3.218930 22 C 1.744284 5.041840 4.697401 2.907093 3.875387 23 C 1.715803 6.063097 7.088767 4.511956 5.438601 24 C 2.544649 6.214490 6.694408 4.943119 5.918670 25 C 3.990983 7.241605 7.747598 6.396772 7.375025 26 C 4.709917 8.107105 9.081874 7.369668 8.334117 27 C 6.083626 9.195798 10.124809 8.699615 9.670736 28 C 6.771235 9.509496 10.016707 9.166796 10.146219 29 C 6.299687 8.789933 8.829652 8.412442 9.382629 30 C 4.983839 7.644775 7.617817 7.029083 7.998680 31 C 8.201455 10.770008 11.273605 10.593135 11.572495 32 H 7.344888 6.952146 5.484229 4.581055 3.628877 33 H 7.405180 7.244649 2.704385 4.915676 4.562573 34 H 3.021825 2.588137 4.470169 2.446276 2.848756 35 H 6.253552 2.678360 4.492657 6.023045 6.396034 36 H 3.736232 5.610196 3.080674 3.329115 4.064904 37 H 2.446172 6.671707 8.122823 5.281422 6.152206 38 H 4.436253 8.101902 9.417610 7.231703 8.163575 39 H 6.781617 9.949173 11.138511 9.495728 10.454178 40 H 7.123348 9.274563 8.971247 9.024812 9.977323 41 H 4.914167 7.233080 6.693576 6.572350 7.514837 42 H 5.277914 6.488179 2.223451 3.351338 3.508537 43 H 4.675470 6.978539 3.801550 2.605868 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633501 6.149436 0.000000 10 N 15.709128 14.235897 13.659401 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439641 12 C 1.319465 2.198255 1.341084 7.206126 14.606445 13 C 3.609266 2.432315 1.453140 4.883703 12.305924 14 C 4.483623 2.897372 2.443701 3.775356 11.366889 15 C 4.979091 3.820502 3.322887 3.616141 10.990145 16 C 5.603402 4.325785 4.244953 4.047962 11.164839 17 C 6.213402 5.297462 5.185947 4.847232 11.416521 18 C 6.500178 5.970747 5.560331 5.113775 11.274177 19 C 5.738714 5.446313 4.776190 5.062180 11.470801 20 C 4.827307 4.349557 3.566899 4.539913 11.489786 21 C 5.803855 4.365337 3.776259 2.407746 9.942121 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185051 7.243851 7.167196 2.301982 7.770076 24 C 9.314521 7.569932 7.250275 1.377211 6.861947 25 C 10.647169 8.982328 8.575868 2.457462 5.387564 26 C 11.821602 10.041534 9.746343 3.742173 4.826969 27 C 13.057443 11.341230 10.977081 4.877123 3.506036 28 C 13.241723 11.693386 11.178232 5.071625 2.591407 29 C 12.212092 10.805468 10.180857 4.217514 3.507910 30 C 10.884269 9.434230 8.843479 2.833379 4.829401 31 C 14.601944 13.098169 12.545894 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130205 7.348907 14.522742 34 H 5.891919 4.292575 4.494133 4.143769 11.261401 35 H 7.545161 7.054335 6.641086 5.534018 11.012363 36 H 6.065609 4.910971 4.057118 2.556407 9.688558 37 H 10.036435 8.012955 8.054078 3.344586 7.738185 38 H 11.858612 9.955045 9.802326 4.101967 5.627792 39 H 13.965192 12.178628 11.883576 5.842833 3.485909 40 H 12.534165 11.280845 10.550596 4.846630 3.489213 41 H 10.109410 8.807087 8.109434 2.452049 5.647630 42 H 3.933077 3.308094 2.067046 4.951132 12.111004 43 H 4.152172 2.771943 2.082400 5.052842 12.335056 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745275 4.148145 2.689212 1.559068 0.000000 16 C 5.149743 5.060940 3.900204 2.590422 1.483216 17 C 5.901263 5.761782 4.990850 3.821352 2.454761 18 C 6.482983 5.909522 5.304304 4.364450 2.818431 19 C 5.934558 4.986823 4.492689 3.866261 2.424448 20 C 4.979185 3.930342 3.169305 2.667261 1.473139 21 C 5.513115 4.808526 2.595698 1.470995 1.576550 22 C 6.628352 6.181035 3.869447 2.619280 2.688815 23 C 8.499573 8.397461 6.063950 4.791381 4.901580 24 C 8.811912 8.385906 6.018198 4.834593 4.749609 25 C 10.215440 9.658279 7.290320 6.184933 5.985375 26 C 11.294865 10.883303 8.485613 7.339864 7.199700 27 C 12.588261 12.073452 9.681030 8.584639 8.373857 28 C 12.909648 12.179289 9.843982 8.843320 8.524157 29 C 11.984774 11.104890 8.840745 7.917755 7.532737 30 C 10.620408 9.802200 7.516765 6.550381 6.205300 31 C 14.307137 13.514996 11.199298 10.235781 9.880952 32 H 1.080485 3.134299 4.463472 4.898274 5.531672 33 H 3.148315 1.079842 2.883101 4.049063 4.420974 34 H 5.199406 5.468767 4.173129 2.767750 2.221615 35 H 7.550245 6.961059 6.335665 5.358981 3.802494 36 H 5.990909 4.920183 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004136 5.731684 5.879487 38 H 11.217450 11.002299 8.604377 7.405410 7.370713 39 H 13.435943 13.014318 10.604712 9.483071 9.309756 40 H 12.417730 11.380691 9.210532 8.390055 7.932061 41 H 9.948845 8.986744 6.786706 5.913592 5.501516 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185799 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635576 2.647831 22 C 3.126719 4.172561 4.688121 4.609440 3.885941 23 C 4.788989 5.656714 6.388805 6.668650 6.161772 24 C 4.881495 5.633270 6.062122 6.221290 5.788948 25 C 6.133648 6.713280 6.954215 7.133641 6.847718 26 C 7.192564 7.748892 8.099895 8.398772 8.144062 27 C 8.398817 8.854496 9.072089 9.367164 9.201485 28 C 8.691151 9.058940 9.053569 9.246731 9.154675 29 C 7.844267 8.196920 8.049579 8.119160 8.028268 30 C 6.538585 6.990664 6.940288 6.985933 6.796443 31 C 10.052823 10.349828 10.260928 10.456580 10.431958 32 H 5.707295 6.396442 7.105503 6.703245 5.843659 33 H 5.499245 6.099100 5.993751 4.899124 3.900054 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376972 3.700228 2.720747 37 H 5.620606 6.437067 7.257037 7.639041 7.172958 38 H 7.233034 7.853274 8.387026 8.761731 8.454734 39 H 9.252400 9.702960 9.991485 10.350749 10.192327 40 H 8.343366 8.615953 8.291040 8.269797 8.245855 41 H 5.998817 6.436818 6.242827 6.143898 5.941605 42 H 4.295639 5.226571 5.241829 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727601 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214921 4.270555 2.796157 29 C 6.472917 5.509851 4.953685 3.761356 2.419432 30 C 5.114797 4.125741 3.772323 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704825 4.230439 32 H 6.346466 7.349428 9.047313 9.483745 10.918717 33 H 5.014461 6.460419 8.787083 8.611534 9.788020 34 H 2.965861 3.099623 4.347836 4.738505 6.080127 35 H 4.882071 5.318205 6.780140 6.366888 7.077234 36 H 1.084846 2.122314 4.471730 3.899890 4.927740 37 H 4.931526 3.482425 1.079472 2.207470 2.944400 38 H 6.306630 4.853567 2.728394 2.737250 2.159562 39 H 8.227488 6.870787 5.070039 4.651817 3.402507 40 H 6.926186 6.141514 5.894712 4.628747 3.402129 41 H 4.449039 3.719563 4.034853 2.670156 2.141784 42 H 2.762320 4.151344 6.480838 6.206920 7.346633 43 H 3.051539 4.062906 6.029328 6.066405 7.330791 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254925 13.654643 12.787390 11.411861 33 H 11.073926 12.193842 12.177026 11.026346 9.779122 34 H 6.997260 8.275428 8.737819 8.029904 6.705434 35 H 8.162153 9.020728 8.931273 7.955748 6.972126 36 H 6.257550 7.314508 7.289798 6.190100 4.902514 37 H 2.915356 4.251228 5.292355 5.314223 4.314688 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624308 9.729918 9.737917 8.631995 7.368889 43 H 8.451744 9.652870 9.877452 8.943547 7.634860 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464037 4.163097 0.000000 34 H 10.130249 5.620926 6.059277 0.000000 35 H 10.053585 8.144775 6.989111 4.186854 0.000000 36 H 8.603522 6.919806 4.897448 3.974545 5.127156 37 H 6.632544 9.730289 9.760056 5.053163 7.592927 38 H 4.580539 11.775565 11.293618 6.878068 8.504309 39 H 2.671745 14.059967 13.175702 9.049545 9.917705 40 H 2.673083 13.269104 11.201526 8.647773 8.139651 41 H 4.596757 10.792082 8.889425 6.311505 6.322027 42 H 11.039109 5.196736 2.577365 4.781785 6.217929 43 H 11.230190 4.791360 3.556573 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621707 2.248053 0.000000 39 H 8.318556 4.700132 2.453235 0.000000 40 H 6.499448 6.335957 4.949131 4.294179 0.000000 41 H 4.083153 4.785241 4.287364 4.948672 2.478736 42 H 2.504247 7.485123 8.874375 10.706389 8.879219 43 H 3.185299 6.905717 8.515454 10.535995 9.359268 41 42 43 41 H 0.000000 42 H 6.531340 0.000000 43 H 6.982126 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185739 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572864976 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2087 267. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2315 1626. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000781 0.000000170 -0.000000264 2 9 0.000000334 0.000001416 -0.000000248 3 9 0.000000913 -0.000000243 0.000000364 4 8 -0.000000491 -0.000000096 -0.000000048 5 1 -0.000000461 -0.000000132 -0.000000142 6 7 0.000000342 -0.000000467 0.000000270 7 7 -0.000000144 -0.000000411 0.000000044 8 7 0.000000168 -0.000000557 0.000000187 9 7 -0.000000082 -0.000000065 -0.000000071 10 7 -0.000000134 0.000000077 0.000000069 11 6 0.000000015 -0.000000294 0.000000057 12 6 0.000000503 -0.000000651 0.000000268 13 6 0.000000073 -0.000000694 0.000000195 14 6 -0.000000077 -0.000000271 0.000000028 15 6 0.000000270 0.000000178 0.000000002 16 6 0.000000256 0.000000597 -0.000000044 17 6 0.000000492 0.000000918 -0.000000088 18 6 0.000000918 0.000000877 0.000000045 19 6 0.000001200 0.000000503 0.000000206 20 6 0.000000798 0.000000028 0.000000229 21 6 0.000000075 -0.000000231 0.000000095 22 6 -0.000000263 -0.000000093 -0.000000078 23 6 -0.000000878 0.000000120 -0.000000326 24 6 -0.000000485 0.000000023 -0.000000129 25 6 -0.000000405 0.000000043 -0.000000129 26 6 -0.000000748 0.000000145 -0.000000138 27 6 -0.000000582 0.000000344 -0.000000177 28 6 -0.000000268 0.000000080 -0.000000009 29 6 -0.000000047 -0.000000208 0.000000168 30 6 -0.000000020 0.000000027 0.000000076 31 6 -0.000000063 -0.000000147 -0.000000429 32 1 -0.000000187 -0.000000158 -0.000000010 33 1 0.000000788 -0.000000822 0.000000418 34 1 -0.000000194 0.000000701 -0.000000216 35 1 0.000001109 0.000001168 0.000000052 36 1 0.000000289 -0.000000474 0.000000197 37 1 -0.000001173 0.000000309 -0.000000405 38 1 -0.000001038 0.000000256 -0.000000379 39 1 -0.000000884 0.000000266 -0.000000366 40 1 0.000000394 -0.000000222 0.000000132 41 1 0.000000259 -0.000000184 0.000000101 42 1 0.000000405 -0.000000859 0.000000311 43 1 -0.000000197 -0.000000964 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001416 RMS 0.000000455 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 0.000000050 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 24 122 DE= 1.00D-11 DEPred=-2.99D-12 R=-3.35D+00 Trust test=-3.35D+00 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00091 0.00266 0.00360 0.00717 0.01135 Eigenvalues --- 0.01381 0.01558 0.01615 0.01699 0.01835 Eigenvalues --- 0.01913 0.01996 0.02026 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02223 0.02233 Eigenvalues --- 0.02246 0.02248 0.02402 0.02421 0.02494 Eigenvalues --- 0.02512 0.02546 0.02604 0.02630 0.02869 Eigenvalues --- 0.03157 0.03878 0.04336 0.05304 0.05729 Eigenvalues --- 0.05901 0.05961 0.06648 0.06703 0.07552 Eigenvalues --- 0.08393 0.08722 0.09299 0.10744 0.12684 Eigenvalues --- 0.13124 0.14583 0.15813 0.15935 0.15995 Eigenvalues --- 0.16002 0.16007 0.16015 0.16037 0.16112 Eigenvalues --- 0.16956 0.17919 0.19074 0.19817 0.21064 Eigenvalues --- 0.22021 0.22532 0.22874 0.23003 0.23893 Eigenvalues --- 0.24001 0.24310 0.24451 0.24613 0.25006 Eigenvalues --- 0.25228 0.25904 0.26192 0.26947 0.28351 Eigenvalues --- 0.29034 0.29711 0.30945 0.31848 0.32811 Eigenvalues --- 0.33267 0.33922 0.34391 0.35047 0.35155 Eigenvalues --- 0.35243 0.35351 0.35388 0.35463 0.35472 Eigenvalues --- 0.35519 0.35642 0.35667 0.35795 0.35901 Eigenvalues --- 0.36161 0.36342 0.36671 0.41855 0.42602 Eigenvalues --- 0.42775 0.43507 0.45877 0.46195 0.46932 Eigenvalues --- 0.47121 0.48452 0.49184 0.49663 0.49799 Eigenvalues --- 0.50861 0.51596 0.51767 0.53554 0.54433 Eigenvalues --- 0.54779 0.56334 0.57706 0.59213 0.61116 Eigenvalues --- 0.64939 0.68065 1.32834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-5.21049279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09662 0.90338 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 0.00000 3.24240 R3 2.53732 0.00000 -0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 -0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 0.00000 2.53428 R12 2.74604 0.00000 -0.00000 0.00000 -0.00000 2.74604 R13 2.45404 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D109 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D110 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.720018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681354 5.296134 7.291134 2 9 0 -1.137520 7.905088 3.756144 3 9 0 3.818403 9.714331 3.895177 4 8 0 3.133372 5.687217 4.876685 5 1 0 3.391120 5.429054 3.965704 6 7 0 5.358892 7.366245 0.981250 7 7 0 4.540784 5.973075 2.545035 8 7 0 5.011678 7.104836 3.122678 9 7 0 2.004548 7.550147 8.468184 10 7 0 -0.402264 9.353915 15.460026 11 6 0 4.769125 6.181529 1.262307 12 6 0 5.489064 7.920770 2.171437 13 6 0 4.924411 7.275504 4.563120 14 6 0 3.515672 7.001715 5.052187 15 6 0 2.372626 8.051841 4.905981 16 6 0 1.032758 7.532470 4.538642 17 6 0 0.076662 8.366407 4.096383 18 6 0 0.271874 9.799042 4.214830 19 6 0 1.548697 10.216436 4.189308 20 6 0 2.586020 9.405639 4.365764 21 6 0 3.013401 7.630600 6.283468 22 6 0 2.262690 6.939586 7.351493 23 6 0 1.047626 5.496001 8.873039 24 6 0 1.313243 6.747714 9.348474 25 6 0 0.937733 7.291089 10.666802 26 6 0 0.270575 6.511153 11.617420 27 6 0 -0.076291 7.036731 12.849148 28 6 0 0.242473 8.363434 13.153805 29 6 0 0.909627 9.151814 12.212946 30 6 0 1.251722 8.616369 10.983033 31 6 0 -0.114405 8.912072 14.430049 32 1 0 4.500548 5.453284 0.510660 33 1 0 5.907949 8.892211 2.387992 34 1 0 0.829450 6.475514 4.642597 35 1 0 -0.577605 10.416292 4.500430 36 1 0 3.614129 8.436781 6.691010 37 1 0 0.524745 4.685895 9.358408 38 1 0 0.018102 5.479773 11.399687 39 1 0 -0.592887 6.424925 13.579535 40 1 0 1.156429 10.180367 12.449700 41 1 0 1.768378 9.220285 10.247908 42 1 0 5.254268 8.281080 4.805022 43 1 0 5.585827 6.551630 5.046400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220043 0.000000 3 F 5.968246 5.277676 0.000000 4 O 2.844445 4.941163 4.201223 0.000000 5 H 3.741584 5.165583 4.307104 0.981309 0.000000 6 N 7.591065 7.084755 4.046923 4.790249 4.065932 7 N 5.582118 6.119036 4.042488 2.738451 1.906827 8 N 5.633692 6.233323 2.971552 2.934999 2.478941 9 N 2.563294 5.674672 5.374585 4.200431 5.166619 10 N 9.356166 11.816114 12.316235 11.745318 12.724532 11 C 6.831179 6.639152 4.507390 3.997970 3.126256 12 C 6.899179 6.813455 2.996539 4.225685 3.718793 13 C 4.677326 6.147731 2.759942 2.414291 2.473311 14 C 3.359555 4.914062 2.964558 1.380167 1.915521 15 C 3.709546 3.696591 2.424019 2.484158 2.966558 16 C 3.605286 2.336933 3.596439 2.816347 3.211618 17 C 4.712541 1.342690 3.982211 4.138890 4.430661 18 C 5.632624 2.404963 3.561912 5.053051 5.374807 19 C 5.817929 3.570116 2.343115 4.847423 5.134545 20 C 5.124865 4.060547 1.354810 3.793060 4.076943 21 C 2.870447 4.867531 3.270153 2.402118 3.218930 22 C 1.744284 5.041841 4.697401 2.907093 3.875387 23 C 1.715803 6.063099 7.088767 4.511955 5.438600 24 C 2.544649 6.214492 6.694408 4.943119 5.918669 25 C 3.990983 7.241606 7.747597 6.396772 7.375024 26 C 4.709917 8.107123 9.081876 7.369666 8.334116 27 C 6.083626 9.195812 10.124810 8.699614 9.670735 28 C 6.771235 9.509495 10.016706 9.166796 10.146219 29 C 6.299687 8.789917 8.829648 8.412443 9.382630 30 C 4.983839 7.644757 7.617813 7.029084 7.998681 31 C 8.201455 10.770006 11.273603 10.593135 11.572495 32 H 7.344888 6.952145 5.484231 4.581056 3.628877 33 H 7.405179 7.244646 2.704384 4.915675 4.562572 34 H 3.021825 2.588137 4.470169 2.446276 2.848757 35 H 6.253554 2.678359 4.492657 6.023045 6.396034 36 H 3.736231 5.610196 3.080673 3.329115 4.064904 37 H 2.446172 6.671708 8.122822 5.281422 6.152206 38 H 4.436253 8.101936 9.417613 7.231701 8.163573 39 H 6.781617 9.949197 11.138513 9.495726 10.454177 40 H 7.123348 9.274536 8.971241 9.024814 9.977325 41 H 4.914167 7.233048 6.693570 6.572352 7.514839 42 H 5.277913 6.488179 2.223451 3.351337 3.508537 43 H 4.675469 6.978539 3.801550 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633502 6.149436 0.000000 10 N 15.709128 14.235897 13.659402 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439641 12 C 1.319465 2.198255 1.341084 7.206126 14.606445 13 C 3.609266 2.432315 1.453140 4.883703 12.305925 14 C 4.483622 2.897372 2.443701 3.775356 11.366889 15 C 4.979090 3.820503 3.322888 3.616141 10.990144 16 C 5.603400 4.325786 4.244952 4.047961 11.164837 17 C 6.213400 5.297462 5.185947 4.847233 11.416519 18 C 6.500176 5.970747 5.560330 5.113776 11.274175 19 C 5.738712 5.446313 4.776190 5.062181 11.470800 20 C 4.827306 4.349558 3.566900 4.539913 11.489785 21 C 5.803855 4.365337 3.776259 2.407746 9.942122 22 C 7.095667 5.406097 5.046495 1.298624 8.870134 23 C 9.185050 7.243851 7.167196 2.301982 7.770076 24 C 9.314521 7.569932 7.250275 1.377211 6.861947 25 C 10.647169 8.982328 8.575868 2.457462 5.387564 26 C 11.821601 10.041532 9.746340 3.742172 4.826969 27 C 13.057441 11.341229 10.977079 4.877122 3.506036 28 C 13.241723 11.693386 11.178233 5.071625 2.591407 29 C 12.212093 10.805470 10.180860 4.217514 3.507909 30 C 10.884269 9.434232 8.843482 2.833379 4.829400 31 C 14.601944 13.098170 12.545894 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348906 14.522741 34 H 5.891919 4.292576 4.494133 4.143768 11.261398 35 H 7.545158 7.054335 6.641086 5.534020 11.012362 36 H 6.065608 4.910971 4.057118 2.556407 9.688559 37 H 10.036435 8.012955 8.054077 3.344586 7.738185 38 H 11.858610 9.955042 9.802321 4.101966 5.627792 39 H 13.965190 12.178626 11.883572 5.842833 3.485909 40 H 12.534166 11.280849 10.550600 4.846631 3.489213 41 H 10.109411 8.807091 8.109439 2.452050 5.647629 42 H 3.933078 3.308094 2.067046 4.951132 12.111005 43 H 4.152173 2.771942 2.082400 5.052842 12.335057 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610770 1.516144 0.000000 15 C 4.745275 4.148144 2.689212 1.559069 0.000000 16 C 5.149742 5.060938 3.900204 2.590422 1.483215 17 C 5.901262 5.761780 4.990850 3.821352 2.454761 18 C 6.482981 5.909520 5.304304 4.364450 2.818431 19 C 5.934557 4.986821 4.492690 3.866262 2.424448 20 C 4.979185 3.930341 3.169306 2.667261 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576550 22 C 6.628352 6.181035 3.869447 2.619280 2.688815 23 C 8.499573 8.397461 6.063949 4.791381 4.901580 24 C 8.811912 8.385905 6.018198 4.834593 4.749609 25 C 10.215440 9.658278 7.290320 6.184933 5.985375 26 C 11.294865 10.883301 8.485609 7.339863 7.199705 27 C 12.588260 12.073450 9.681026 8.584638 8.373860 28 C 12.909648 12.179289 9.843983 8.843321 8.524156 29 C 11.984774 11.104892 8.840750 7.917756 7.532732 30 C 10.620409 9.802201 7.516770 6.550382 6.205294 31 C 14.307137 13.514996 11.199299 10.235781 9.880951 32 H 1.080485 3.134299 4.463472 4.898274 5.531672 33 H 3.148315 1.079842 2.883101 4.049062 4.420973 34 H 5.199406 5.468767 4.173129 2.767750 2.221615 35 H 7.550244 6.961057 6.335666 5.358982 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004135 5.731684 5.879487 38 H 11.217449 11.002295 8.604368 7.405407 7.370722 39 H 13.435942 13.014315 10.604706 9.483070 9.309762 40 H 12.417731 11.380694 9.210540 8.390057 7.932053 41 H 9.948846 8.986747 6.786716 5.913594 5.501505 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185800 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061696 3.635576 2.647831 22 C 3.126719 4.172562 4.688122 4.609441 3.885941 23 C 4.788990 5.656716 6.388807 6.668651 6.161773 24 C 4.881496 5.633272 6.062124 6.221291 5.788948 25 C 6.133648 6.713281 6.954217 7.133642 6.847718 26 C 7.192573 7.748907 8.099911 8.398783 8.144068 27 C 8.398825 8.854508 9.072102 9.367173 9.201490 28 C 8.691150 9.058939 9.053569 9.246731 9.154674 29 C 7.844258 8.196907 8.049565 8.119150 8.028261 30 C 6.538574 6.990650 6.940273 6.985921 6.796436 31 C 10.052822 10.349826 10.260928 10.456579 10.431957 32 H 5.707295 6.396442 7.105502 6.703245 5.843659 33 H 5.499243 6.099097 5.993748 4.899121 3.900052 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376972 3.700229 2.720747 37 H 5.620606 6.437069 7.257039 7.639042 7.172958 38 H 7.233052 7.853301 8.387053 8.761750 8.454744 39 H 9.252412 9.702980 9.991506 10.350763 10.192334 40 H 8.343350 8.615930 8.291016 8.269779 8.245845 41 H 5.998798 6.436790 6.242797 6.143875 5.941591 42 H 4.295639 5.226572 5.241830 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101417 4.727601 3.027535 2.508233 1.398955 27 C 7.280592 5.975322 4.409816 3.777439 2.419830 28 C 7.444233 6.306778 5.214921 4.270555 2.796157 29 C 6.472917 5.509851 4.953684 3.761356 2.419432 30 C 5.114798 4.125741 3.772323 2.483433 1.398198 31 C 8.819984 7.723163 6.625724 5.704825 4.230439 32 H 6.346466 7.349428 9.047313 9.483745 10.918717 33 H 5.014460 6.460418 8.787082 8.611533 9.788019 34 H 2.965860 3.099622 4.347837 4.738505 6.080126 35 H 4.882073 5.318207 6.780143 6.366891 7.077237 36 H 1.084846 2.122314 4.471730 3.899889 4.927740 37 H 4.931526 3.482425 1.079472 2.207470 2.944400 38 H 6.306628 4.853566 2.728394 2.737250 2.159562 39 H 8.227488 6.870787 5.070039 4.651817 3.402507 40 H 6.926187 6.141514 5.894712 4.628747 3.402129 41 H 4.449040 3.719564 4.034853 2.670157 2.141784 42 H 2.762320 4.151344 6.480838 6.206920 7.346633 43 H 3.051539 4.062906 6.029327 6.066405 7.330791 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254925 13.654643 12.787390 11.411861 33 H 11.073922 12.193839 12.177026 11.026347 9.779124 34 H 6.997269 8.275434 8.737817 8.029894 6.705423 35 H 8.162173 9.020745 8.931274 7.955732 6.972109 36 H 6.257548 7.314506 7.289798 6.190103 4.902517 37 H 2.915357 4.251228 5.292354 5.314222 4.314687 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624303 9.729914 9.737918 8.632000 7.368895 43 H 8.451736 9.652863 9.877453 8.943556 7.634869 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464037 4.163096 0.000000 34 H 10.130247 5.620927 6.059276 0.000000 35 H 10.053585 8.144774 6.989108 4.186854 0.000000 36 H 8.603522 6.919806 4.897448 3.974544 5.127157 37 H 6.632544 9.730290 9.760055 5.053163 7.592929 38 H 4.580539 11.775565 11.293612 6.878085 8.504342 39 H 2.671745 14.059967 13.175698 9.049556 9.917731 40 H 2.673083 13.269104 11.201529 8.647758 8.139621 41 H 4.596757 10.792082 8.889429 6.311487 6.321991 42 H 11.039110 5.196736 2.577365 4.781785 6.217930 43 H 11.230192 4.791360 3.556574 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621702 2.248055 0.000000 39 H 8.318553 4.700133 2.453235 0.000000 40 H 6.499453 6.335956 4.949131 4.294179 0.000000 41 H 4.083160 4.785240 4.287364 4.948672 2.478736 42 H 2.504247 7.485123 8.874366 10.706382 8.879228 43 H 3.185299 6.905717 8.515439 10.535984 9.359282 41 42 43 41 H 0.000000 42 H 6.531351 0.000000 43 H 6.982143 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185740 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572940012 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1997. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1043 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1997. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1772 1239. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000786 0.000000107 -0.000000255 2 9 0.000000407 0.000001429 -0.000000224 3 9 0.000001054 -0.000000238 0.000000307 4 8 -0.000000486 -0.000000115 -0.000000088 5 1 -0.000000470 -0.000000125 -0.000000141 6 7 0.000000402 -0.000000486 0.000000264 7 7 -0.000000204 -0.000000391 0.000000023 8 7 0.000000167 -0.000000571 0.000000199 9 7 -0.000000144 -0.000000102 -0.000000035 10 7 -0.000000117 0.000000048 0.000000015 11 6 -0.000000017 -0.000000319 0.000000079 12 6 0.000000505 -0.000000629 0.000000261 13 6 0.000000064 -0.000000703 0.000000181 14 6 -0.000000051 -0.000000246 0.000000049 15 6 0.000000338 0.000000041 0.000000074 16 6 0.000000150 0.000000617 -0.000000107 17 6 0.000000458 0.000000994 -0.000000112 18 6 0.000000971 0.000000887 0.000000089 19 6 0.000000987 0.000000481 0.000000195 20 6 0.000000758 0.000000095 0.000000245 21 6 0.000000080 -0.000000223 0.000000069 22 6 -0.000000268 -0.000000048 -0.000000035 23 6 -0.000000861 0.000000164 -0.000000293 24 6 -0.000000474 0.000000056 -0.000000154 25 6 -0.000000407 0.000000035 -0.000000131 26 6 -0.000000741 0.000000174 -0.000000246 27 6 -0.000000668 0.000000172 -0.000000244 28 6 -0.000000247 0.000000050 -0.000000073 29 6 0.000000093 -0.000000117 0.000000047 30 6 0.000000016 -0.000000070 0.000000038 31 6 -0.000000150 -0.000000006 -0.000000127 32 1 -0.000000193 -0.000000157 -0.000000014 33 1 0.000000806 -0.000000811 0.000000429 34 1 -0.000000186 0.000000664 -0.000000213 35 1 0.000001166 0.000001126 0.000000042 36 1 0.000000299 -0.000000460 0.000000202 37 1 -0.000001161 0.000000312 -0.000000411 38 1 -0.000001089 0.000000289 -0.000000385 39 1 -0.000000950 0.000000280 -0.000000346 40 1 0.000000437 -0.000000210 0.000000180 41 1 0.000000295 -0.000000203 0.000000140 42 1 0.000000408 -0.000000825 0.000000318 43 1 -0.000000195 -0.000000964 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001429 RMS 0.000000457 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 0.000000024 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 24 123 DE= 7.73D-12 DEPred=-1.72D-11 R=-4.49D-01 Trust test=-4.49D-01 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.34280072D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65860 0.34140 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 -0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 -0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 -0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 -0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 0.00000 -0.00000 0.00000 0.00000 2.53428 R12 2.74604 0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 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-0.00087 D109 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 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=-3.135628D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681357 5.296133 7.291135 2 9 0 -1.137520 7.905084 3.756144 3 9 0 3.818401 9.714332 3.895178 4 8 0 3.133374 5.687217 4.876685 5 1 0 3.391122 5.429054 3.965705 6 7 0 5.358889 7.366247 0.981249 7 7 0 4.540787 5.973076 2.545035 8 7 0 5.011678 7.104838 3.122678 9 7 0 2.004548 7.550147 8.468184 10 7 0 -0.402264 9.353917 15.460025 11 6 0 4.769126 6.181530 1.262307 12 6 0 5.489061 7.920773 2.171436 13 6 0 4.924411 7.275505 4.563120 14 6 0 3.515672 7.001716 5.052187 15 6 0 2.372625 8.051841 4.905981 16 6 0 1.032759 7.532468 4.538642 17 6 0 0.076661 8.366404 4.096383 18 6 0 0.271872 9.799039 4.214829 19 6 0 1.548695 10.216435 4.189308 20 6 0 2.586018 9.405639 4.365765 21 6 0 3.013401 7.630600 6.283469 22 6 0 2.262691 6.939585 7.351493 23 6 0 1.047629 5.496000 8.873040 24 6 0 1.313244 6.747714 9.348474 25 6 0 0.937734 7.291089 10.666802 26 6 0 0.270567 6.511156 11.617416 27 6 0 -0.076299 7.036734 12.849144 28 6 0 0.242473 8.363435 13.153804 29 6 0 0.909635 9.151812 12.212949 30 6 0 1.251730 8.616366 10.983036 31 6 0 -0.114406 8.912073 14.430048 32 1 0 4.500550 5.453284 0.510660 33 1 0 5.907943 8.892216 2.387991 34 1 0 0.829451 6.475511 4.642598 35 1 0 -0.577608 10.416288 4.500429 36 1 0 3.614128 8.436781 6.691010 37 1 0 0.524750 4.685893 9.358410 38 1 0 0.018087 5.479778 11.399681 39 1 0 -0.592902 6.424931 13.579529 40 1 0 1.156444 10.180363 12.449706 41 1 0 1.768393 9.220280 10.247914 42 1 0 5.254267 8.281082 4.805021 43 1 0 5.585828 6.551631 5.046399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220044 0.000000 3 F 5.968246 5.277676 0.000000 4 O 2.844445 4.941162 4.201223 0.000000 5 H 3.741584 5.165583 4.307105 0.981309 0.000000 6 N 7.591065 7.084752 4.046923 4.790248 4.065931 7 N 5.582119 6.119037 4.042490 2.738451 1.906827 8 N 5.633692 6.233323 2.971552 2.934999 2.478941 9 N 2.563294 5.674672 5.374583 4.200431 5.166619 10 N 9.356166 11.816114 12.316233 11.745318 12.724533 11 C 6.831180 6.639151 4.507391 3.997970 3.126255 12 C 6.899178 6.813452 2.996539 4.225685 3.718792 13 C 4.677326 6.147731 2.759942 2.414291 2.473310 14 C 3.359555 4.914062 2.964558 1.380167 1.915521 15 C 3.709547 3.696591 2.424019 2.484158 2.966558 16 C 3.605287 2.336933 3.596440 2.816347 3.211618 17 C 4.712542 1.342690 3.982212 4.138890 4.430661 18 C 5.632625 2.404962 3.561912 5.053051 5.374807 19 C 5.817929 3.570116 2.343115 4.847423 5.134546 20 C 5.124865 4.060547 1.354810 3.793060 4.076944 21 C 2.870447 4.867531 3.270152 2.402118 3.218930 22 C 1.744284 5.041841 4.697400 2.907093 3.875387 23 C 1.715803 6.063100 7.088766 4.511956 5.438601 24 C 2.544649 6.214492 6.694406 4.943119 5.918670 25 C 3.990983 7.241606 7.747595 6.396772 7.375025 26 C 4.709917 8.107117 9.081873 7.369667 8.334117 27 C 6.083626 9.195807 10.124807 8.699615 9.670736 28 C 6.771235 9.509495 10.016703 9.166796 10.146219 29 C 6.299687 8.789922 8.829647 8.412443 9.382630 30 C 4.983840 7.644763 7.617812 7.029084 7.998681 31 C 8.201455 10.770006 11.273601 10.593136 11.572495 32 H 7.344888 6.952145 5.484233 4.581055 3.628877 33 H 7.405178 7.244641 2.704381 4.915674 4.562571 34 H 3.021826 2.588137 4.470170 2.446276 2.848758 35 H 6.253555 2.678359 4.492657 6.023045 6.396035 36 H 3.736231 5.610197 3.080672 3.329115 4.064904 37 H 2.446172 6.671710 8.122822 5.281422 6.152207 38 H 4.436253 8.101925 9.417611 7.231702 8.163574 39 H 6.781617 9.949189 11.138510 9.495728 10.454178 40 H 7.123347 9.274545 8.971240 9.024813 9.977324 41 H 4.914167 7.233059 6.693569 6.572351 7.514838 42 H 5.277913 6.488179 2.223451 3.351337 3.508536 43 H 4.675469 6.978539 3.801550 2.605868 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633502 6.149436 0.000000 10 N 15.709126 14.235898 13.659401 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439641 12 C 1.319465 2.198255 1.341084 7.206125 14.606444 13 C 3.609266 2.432315 1.453140 4.883703 12.305925 14 C 4.483622 2.897373 2.443701 3.775356 11.366889 15 C 4.979089 3.820504 3.322888 3.616140 10.990143 16 C 5.603398 4.325787 4.244952 4.047961 11.164836 17 C 6.213397 5.297463 5.185946 4.847233 11.416519 18 C 6.500173 5.970748 5.560330 5.113777 11.274175 19 C 5.738710 5.446315 4.776190 5.062181 11.470799 20 C 4.827305 4.349559 3.566900 4.539912 11.489783 21 C 5.803854 4.365338 3.776259 2.407746 9.942121 22 C 7.095666 5.406098 5.046495 1.298624 8.870134 23 C 9.185050 7.243852 7.167196 2.301982 7.770076 24 C 9.314520 7.569933 7.250275 1.377211 6.861947 25 C 10.647168 8.982329 8.575868 2.457462 5.387563 26 C 11.821601 10.041534 9.746341 3.742172 4.826969 27 C 13.057441 11.341230 10.977080 4.877122 3.506036 28 C 13.241722 11.693387 11.178232 5.071625 2.591407 29 C 12.212091 10.805470 10.180859 4.217514 3.507909 30 C 10.884268 9.434232 8.843481 2.833379 4.829400 31 C 14.601942 13.098170 12.545894 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348904 14.522739 34 H 5.891917 4.292578 4.494133 4.143768 11.261397 35 H 7.545155 7.054337 6.641085 5.534020 11.012362 36 H 6.065608 4.910972 4.057118 2.556407 9.688559 37 H 10.036434 8.012956 8.054078 3.344586 7.738185 38 H 11.858610 9.955044 9.802324 4.101966 5.627791 39 H 13.965190 12.178628 11.883574 5.842833 3.485909 40 H 12.534165 11.280848 10.550598 4.846630 3.489212 41 H 10.109409 8.807090 8.109437 2.452050 5.647629 42 H 3.933078 3.308094 2.067046 4.951132 12.111004 43 H 4.152173 2.771941 2.082400 5.052842 12.335058 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610770 1.516144 0.000000 15 C 4.745275 4.148143 2.689212 1.559069 0.000000 16 C 5.149742 5.060936 3.900204 2.590422 1.483215 17 C 5.901261 5.761777 4.990850 3.821352 2.454760 18 C 6.482981 5.909517 5.304304 4.364450 2.818431 19 C 5.934557 4.986818 4.492690 3.866262 2.424448 20 C 4.979185 3.930339 3.169306 2.667261 1.473139 21 C 5.513115 4.808524 2.595698 1.470995 1.576550 22 C 6.628352 6.181034 3.869447 2.619280 2.688815 23 C 8.499573 8.397460 6.063950 4.791381 4.901580 24 C 8.811912 8.385905 6.018198 4.834593 4.749609 25 C 10.215440 9.658277 7.290320 6.184933 5.985375 26 C 11.294865 10.883301 8.485611 7.339863 7.199703 27 C 12.588261 12.073450 9.681028 8.584639 8.373859 28 C 12.909648 12.179288 9.843983 8.843320 8.524156 29 C 11.984774 11.104890 8.840748 7.917756 7.532732 30 C 10.620408 9.802199 7.516769 6.550382 6.205295 31 C 14.307137 13.514995 11.199299 10.235781 9.880950 32 H 1.080485 3.134299 4.463472 4.898274 5.531673 33 H 3.148315 1.079842 2.883102 4.049061 4.420970 34 H 5.199407 5.468765 4.173129 2.767750 2.221615 35 H 7.550243 6.961054 6.335666 5.358982 3.802494 36 H 5.990909 4.920181 2.755597 2.180561 2.208130 37 H 9.262750 9.314581 7.004136 5.731684 5.879487 38 H 11.217450 11.002296 8.604372 7.405408 7.370719 39 H 13.435942 13.014315 10.604709 9.483070 9.309759 40 H 12.417730 11.380692 9.210538 8.390056 7.932054 41 H 9.948845 8.986744 6.786713 5.913593 5.501508 42 H 4.146602 2.668468 1.085590 2.172690 2.892509 43 H 3.888873 3.185801 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755341 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061696 3.635577 2.647831 22 C 3.126719 4.172563 4.688123 4.609441 3.885941 23 C 4.788990 5.656717 6.388808 6.668651 6.161773 24 C 4.881495 5.633272 6.062124 6.221291 5.788948 25 C 6.133647 6.713281 6.954217 7.133642 6.847717 26 C 7.192570 7.748902 8.099906 8.398779 8.144065 27 C 8.398821 8.854504 9.072097 9.367169 9.201487 28 C 8.691149 9.058939 9.053569 9.246730 9.154673 29 C 7.844260 8.196911 8.049569 8.119152 8.028262 30 C 6.538577 6.990655 6.940278 6.985925 6.796437 31 C 10.052821 10.349826 10.260927 10.456578 10.431956 32 H 5.707296 6.396442 7.105502 6.703246 5.843661 33 H 5.499240 6.099093 5.993743 4.899117 3.900049 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376973 3.700229 2.720746 37 H 5.620607 6.437070 7.257040 7.639042 7.172958 38 H 7.233045 7.853292 8.387044 8.761744 8.454740 39 H 9.252407 9.702973 9.991498 10.350758 10.192331 40 H 8.343355 8.615937 8.291023 8.269784 8.245846 41 H 5.998804 6.436799 6.242808 6.143882 5.941594 42 H 4.295639 5.226572 5.241830 4.225632 2.928674 43 H 4.685114 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101417 4.727601 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214921 4.270555 2.796157 29 C 6.472917 5.509851 4.953685 3.761356 2.419432 30 C 5.114798 4.125741 3.772323 2.483433 1.398198 31 C 8.819984 7.723163 6.625724 5.704825 4.230439 32 H 6.346466 7.349428 9.047314 9.483745 10.918718 33 H 5.014459 6.460417 8.787081 8.611532 9.788018 34 H 2.965860 3.099622 4.347837 4.738505 6.080126 35 H 4.882073 5.318207 6.780144 6.366891 7.077237 36 H 1.084846 2.122314 4.471730 3.899889 4.927740 37 H 4.931526 3.482425 1.079472 2.207470 2.944400 38 H 6.306629 4.853567 2.728394 2.737250 2.159562 39 H 8.227488 6.870787 5.070039 4.651817 3.402507 40 H 6.926187 6.141514 5.894712 4.628747 3.402129 41 H 4.449039 3.719563 4.034853 2.670157 2.141784 42 H 2.762321 4.151344 6.480838 6.206920 7.346633 43 H 3.051539 4.062906 6.029327 6.066405 7.330791 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654644 12.787390 11.411861 33 H 11.073922 12.193838 12.177024 11.026345 9.779121 34 H 6.997265 8.275431 8.737817 8.029896 6.705426 35 H 8.162167 9.020740 8.931274 7.955738 6.972115 36 H 6.257549 7.314506 7.289798 6.190102 4.902516 37 H 2.915357 4.251228 5.292354 5.314222 4.314688 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624305 9.729915 9.737918 8.631998 7.368893 43 H 8.451740 9.652867 9.877454 8.943554 7.634867 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464035 4.163096 0.000000 34 H 10.130246 5.620927 6.059274 0.000000 35 H 10.053585 8.144774 6.989103 4.186854 0.000000 36 H 8.603522 6.919806 4.897446 3.974544 5.127158 37 H 6.632544 9.730290 9.760054 5.053163 7.592931 38 H 4.580538 11.775566 11.293613 6.878079 8.504332 39 H 2.671744 14.059967 13.175698 9.049552 9.917723 40 H 2.673083 13.269104 11.201526 8.647762 8.139632 41 H 4.596757 10.792082 8.889426 6.311492 6.322005 42 H 11.039110 5.196736 2.577366 4.781785 6.217930 43 H 11.230192 4.791359 3.556575 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621704 2.248054 0.000000 39 H 8.318554 4.700133 2.453234 0.000000 40 H 6.499451 6.335956 4.949131 4.294179 0.000000 41 H 4.083157 4.785241 4.287364 4.948672 2.478736 42 H 2.504247 7.485123 8.874369 10.706385 8.879225 43 H 3.185299 6.905717 8.515445 10.535989 9.359278 41 42 43 41 H 0.000000 42 H 6.531347 0.000000 43 H 6.982138 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185739 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572988251 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000007 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3220. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2650 2473. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2238 2146. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000804 0.000000088 -0.000000281 2 9 0.000000439 0.000001422 -0.000000207 3 9 0.000001101 -0.000000230 0.000000270 4 8 -0.000000490 -0.000000133 -0.000000100 5 1 -0.000000477 -0.000000127 -0.000000127 6 7 0.000000445 -0.000000511 0.000000206 7 7 -0.000000236 -0.000000335 0.000000012 8 7 0.000000142 -0.000000619 0.000000208 9 7 -0.000000162 -0.000000124 0.000000010 10 7 -0.000000104 0.000000021 -0.000000038 11 6 -0.000000029 -0.000000331 0.000000097 12 6 0.000000510 -0.000000637 0.000000304 13 6 0.000000075 -0.000000695 0.000000185 14 6 -0.000000016 -0.000000262 0.000000063 15 6 0.000000371 -0.000000024 0.000000118 16 6 0.000000057 0.000000629 -0.000000164 17 6 0.000000462 0.000001089 -0.000000119 18 6 0.000000980 0.000000849 0.000000095 19 6 0.000000880 0.000000487 0.000000205 20 6 0.000000762 0.000000156 0.000000253 21 6 0.000000081 -0.000000232 0.000000074 22 6 -0.000000272 -0.000000048 -0.000000006 23 6 -0.000000862 0.000000203 -0.000000281 24 6 -0.000000444 0.000000076 -0.000000188 25 6 -0.000000403 0.000000041 -0.000000130 26 6 -0.000000720 0.000000167 -0.000000271 27 6 -0.000000647 0.000000152 -0.000000228 28 6 -0.000000248 0.000000040 -0.000000068 29 6 0.000000079 -0.000000087 0.000000028 30 6 0.000000001 -0.000000098 0.000000007 31 6 -0.000000172 0.000000039 -0.000000041 32 1 -0.000000201 -0.000000153 -0.000000025 33 1 0.000000820 -0.000000802 0.000000433 34 1 -0.000000178 0.000000626 -0.000000210 35 1 0.000001204 0.000001106 0.000000038 36 1 0.000000315 -0.000000444 0.000000204 37 1 -0.000001164 0.000000309 -0.000000419 38 1 -0.000001045 0.000000274 -0.000000369 39 1 -0.000000909 0.000000260 -0.000000324 40 1 0.000000396 -0.000000192 0.000000162 41 1 0.000000248 -0.000000191 0.000000122 42 1 0.000000410 -0.000000801 0.000000326 43 1 -0.000000198 -0.000000958 0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001422 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000037 Search for a local minimum. Step number 124 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 1.23D-11 DEPred=-3.14D-12 R=-3.92D+00 Trust test=-3.92D+00 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-3.17737065D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 -0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 0.00000 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2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78647 -0.00000 0.00000 -0.00000 -0.00000 2.78647 R37 2.64364 -0.00000 0.00000 0.00000 0.00000 2.64364 R38 2.64221 -0.00000 0.00000 -0.00000 -0.00000 2.64221 R39 2.61418 0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R41 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R44 2.71040 0.00000 0.00000 0.00000 0.00000 2.71040 R45 2.61604 0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R47 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A1 1.55224 -0.00000 0.00000 -0.00000 -0.00000 1.55224 A2 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A3 1.79634 -0.00000 0.00000 -0.00000 -0.00000 1.79634 A4 1.79499 0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.90655 -0.00000 0.00000 0.00000 0.00000 1.90655 A6 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A7 2.28238 0.00000 0.00000 -0.00000 -0.00000 2.28237 A8 1.95571 -0.00000 0.00000 -0.00000 -0.00000 1.95571 A9 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A11 2.12562 0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 -0.00000 0.00000 0.00000 0.00000 1.92730 A13 2.21085 0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 -0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 -0.00000 0.00000 0.00000 0.00000 1.96963 A22 2.01142 0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 0.00000 0.00000 -0.00000 -0.00000 2.00318 A24 2.12862 0.00000 0.00000 0.00000 0.00000 2.12862 A25 2.10606 0.00000 0.00000 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-0.00000 3.14115 D97 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14137 D99 3.13838 0.00000 0.00000 -0.00001 -0.00001 3.13838 D100 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D101 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D103 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D104 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D105 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D108 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D110 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -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 0.000263 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.398006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681350 5.296131 7.291133 2 9 0 -1.137517 7.905126 3.756156 3 9 0 3.818421 9.714324 3.895183 4 8 0 3.133358 5.687212 4.876679 5 1 0 3.391096 5.429054 3.965695 6 7 0 5.358902 7.366239 0.981250 7 7 0 4.540756 5.973079 2.545023 8 7 0 5.011675 7.104824 3.122675 9 7 0 2.004549 7.550143 8.468184 10 7 0 -0.402285 9.353922 15.460015 11 6 0 4.769106 6.181536 1.262296 12 6 0 5.489085 7.920753 2.171441 13 6 0 4.924411 7.275485 4.563118 14 6 0 3.515670 7.001707 5.052185 15 6 0 2.372632 8.051844 4.905986 16 6 0 1.032760 7.532486 4.538647 17 6 0 0.076670 8.366433 4.096394 18 6 0 0.271895 9.799065 4.214845 19 6 0 1.548721 10.216449 4.189323 20 6 0 2.586037 9.405642 4.365773 21 6 0 3.013406 7.630592 6.283470 22 6 0 2.262691 6.939580 7.351492 23 6 0 1.047623 5.495999 8.873038 24 6 0 1.313243 6.747710 9.348474 25 6 0 0.937732 7.291087 10.666800 26 6 0 0.270638 6.511129 11.617446 27 6 0 -0.076233 7.036709 12.849171 28 6 0 0.242462 8.363436 13.153799 29 6 0 0.909554 9.151836 12.212914 30 6 0 1.251655 8.616389 10.983003 31 6 0 -0.114422 8.912076 14.430041 32 1 0 4.500513 5.453303 0.510644 33 1 0 5.907994 8.892182 2.388004 34 1 0 0.829442 6.475531 4.642600 35 1 0 -0.577579 10.416322 4.500449 36 1 0 3.614143 8.436765 6.691013 37 1 0 0.524735 4.685895 9.358405 38 1 0 0.018223 5.479729 11.399738 39 1 0 -0.592779 6.424887 13.579580 40 1 0 1.156304 10.180407 12.449645 41 1 0 1.768265 9.220320 10.247858 42 1 0 5.254278 8.281056 4.805024 43 1 0 5.585820 6.551601 5.046394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220051 0.000000 3 F 5.968248 5.277675 0.000000 4 O 2.844443 4.941162 4.201223 0.000000 5 H 3.741583 5.165577 4.307102 0.981310 0.000000 6 N 7.591071 7.084770 4.046924 4.790256 4.065939 7 N 5.582116 6.119022 4.042476 2.738451 1.906827 8 N 5.633691 6.233325 2.971550 2.935001 2.478944 9 N 2.563294 5.674664 5.374584 4.200431 5.166618 10 N 9.356166 11.816086 12.316233 11.745319 12.724533 11 C 6.831182 6.639148 4.507381 3.997974 3.126260 12 C 6.899183 6.813474 2.996548 4.225692 3.718799 13 C 4.677323 6.147732 2.759944 2.414291 2.473313 14 C 3.359554 4.914062 2.964559 1.380167 1.915521 15 C 3.709549 3.696591 2.424019 2.484159 2.966555 16 C 3.605292 2.336933 3.596439 2.816347 3.211613 17 C 4.712549 1.342690 3.982211 4.138890 4.430655 18 C 5.632631 2.404962 3.561912 5.053051 5.374802 19 C 5.817933 3.570115 2.343115 4.847423 5.134541 20 C 5.124868 4.060547 1.354810 3.793060 4.076940 21 C 2.870447 4.867531 3.270154 2.402118 3.218929 22 C 1.744284 5.041839 4.697401 2.907092 3.875386 23 C 1.715803 6.063103 7.088769 4.511955 5.438600 24 C 2.544649 6.214488 6.694408 4.943118 5.918669 25 C 3.990983 7.241596 7.747597 6.396771 7.375024 26 C 4.709916 8.107158 9.081882 7.369663 8.334113 27 C 6.083626 9.195836 10.124815 8.699611 9.670733 28 C 6.771234 9.509474 10.016704 9.166797 10.146219 29 C 6.299687 8.789855 8.829640 8.412446 9.382632 30 C 4.983839 7.644695 7.617805 7.029087 7.998683 31 C 8.201455 10.769981 11.273602 10.593136 11.572495 32 H 7.344891 6.952134 5.484219 4.581058 3.628880 33 H 7.405186 7.244677 2.704407 4.915683 4.562580 34 H 3.021831 2.588137 4.470169 2.446276 2.848752 35 H 6.253562 2.678359 4.492657 6.023045 6.396029 36 H 3.736230 5.610196 3.080675 3.329114 4.064904 37 H 2.446172 6.671711 8.122824 5.281421 6.152206 38 H 4.436252 8.102014 9.417624 7.231694 8.163568 39 H 6.781617 9.949247 11.138521 9.495723 10.454174 40 H 7.123347 9.274443 8.971228 9.024819 9.977328 41 H 4.914168 7.232946 6.693554 6.572358 7.514843 42 H 5.277909 6.488181 2.223455 3.351337 3.508538 43 H 4.675462 6.978539 3.801553 2.605867 2.691623 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206077 6.633500 6.149438 0.000000 10 N 15.709131 14.235897 13.659405 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439641 12 C 1.319465 2.198255 1.341084 7.206131 14.606451 13 C 3.609266 2.432316 1.453141 4.883704 12.305931 14 C 4.483627 2.897368 2.443701 3.775356 11.366890 15 C 4.979098 3.820493 3.322889 3.616137 10.990137 16 C 5.603412 4.325775 4.244954 4.047956 11.164822 17 C 6.213412 5.297448 5.185948 4.847226 11.416498 18 C 6.500187 5.970733 5.560331 5.113770 11.274153 19 C 5.738720 5.446300 4.776190 5.062176 11.470784 20 C 4.827312 4.349545 3.566900 4.539910 11.489776 21 C 5.803858 4.365333 3.776259 2.407746 9.942122 22 C 7.095672 5.406095 5.046496 1.298624 8.870134 23 C 9.185056 7.243850 7.167196 2.301982 7.770075 24 C 9.314525 7.569930 7.250276 1.377211 6.861947 25 C 10.647173 8.982327 8.575869 2.457462 5.387563 26 C 11.821604 10.041527 9.746335 3.742171 4.826969 27 C 13.057444 11.341224 10.977075 4.877122 3.506036 28 C 13.241726 11.693386 11.178235 5.071625 2.591408 29 C 12.212098 10.805473 10.180869 4.217515 3.507909 30 C 10.884274 9.434235 8.843491 2.833380 4.829400 31 C 14.601948 13.098169 12.545898 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599362 16.209132 33 H 2.146849 3.227252 2.130206 7.348914 14.522751 34 H 5.891932 4.292568 4.494136 4.143762 11.261383 35 H 7.545169 7.054321 6.641087 5.534012 11.012335 36 H 6.065609 4.910968 4.057118 2.556409 9.688563 37 H 10.036441 8.012954 8.054078 3.344586 7.738184 38 H 11.858611 9.955032 9.802309 4.101964 5.627792 39 H 13.965192 12.178620 11.883564 5.842832 3.485910 40 H 12.534172 11.280854 10.550615 4.846632 3.489212 41 H 10.109418 8.807097 8.109455 2.452053 5.647629 42 H 3.933076 3.308093 2.067046 4.951132 12.111010 43 H 4.152171 2.771950 2.082401 5.052844 12.335068 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610776 1.516144 0.000000 15 C 4.745272 4.148156 2.689213 1.559069 0.000000 16 C 5.149740 5.060954 3.900204 2.590422 1.483216 17 C 5.901257 5.761798 4.990851 3.821352 2.454761 18 C 6.482975 5.909537 5.304306 4.364451 2.818431 19 C 5.934550 4.986836 4.492691 3.866262 2.424448 20 C 4.979178 3.930353 3.169307 2.667261 1.473140 21 C 5.513114 4.808530 2.595698 1.470995 1.576549 22 C 6.628353 6.181040 3.869446 2.619280 2.688814 23 C 8.499576 8.397465 6.063947 4.791380 4.901581 24 C 8.811913 8.385910 6.018198 4.834593 4.749607 25 C 10.215440 9.658283 7.290321 6.184933 5.985372 26 C 11.294865 10.883301 8.485598 7.339860 7.199714 27 C 12.588260 12.073451 9.681019 8.584636 8.373866 28 C 12.909649 12.179294 9.843987 8.843321 8.524150 29 C 11.984775 11.104902 8.840765 7.917760 7.532714 30 C 10.620410 9.802211 7.516786 6.550386 6.205275 31 C 14.307138 13.515002 11.199305 10.235783 9.880944 32 H 1.080485 3.134299 4.463472 4.898272 5.531666 33 H 3.148314 1.079842 2.883101 4.049071 4.420993 34 H 5.199408 5.468781 4.173130 2.767750 2.221615 35 H 7.550237 6.961074 6.335667 5.358982 3.802494 36 H 5.990907 4.920184 2.755597 2.180561 2.208129 37 H 9.262753 9.314587 7.004134 5.731684 5.879487 38 H 11.217448 11.002290 8.604346 7.405401 7.370742 39 H 13.435941 13.014313 10.604692 9.483066 9.309774 40 H 12.417732 11.380708 9.210565 8.390063 7.932026 41 H 9.948848 8.986762 6.786745 5.913602 5.501472 42 H 4.146601 2.668467 1.085590 2.172690 2.892510 43 H 3.888877 3.185795 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450716 0.000000 19 C 2.755340 2.366036 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061696 3.635576 2.647831 22 C 3.126718 4.172561 4.688121 4.609440 3.885941 23 C 4.788992 5.656720 6.388811 6.668653 6.161775 24 C 4.881493 5.633269 6.062122 6.221289 5.788948 25 C 6.133642 6.713274 6.954210 7.133637 6.847715 26 C 7.192593 7.748936 8.099940 8.398804 8.144080 27 C 8.398837 8.854528 9.072122 9.367187 9.201499 28 C 8.691138 9.058923 9.053552 9.246719 9.154668 29 C 7.844223 8.196856 8.049511 8.119110 8.028240 30 C 6.538538 6.990598 6.940218 6.985881 6.796413 31 C 10.052809 10.349807 10.260908 10.456565 10.431950 32 H 5.707287 6.396430 7.105489 6.703231 5.843648 33 H 5.499268 6.099127 5.993780 4.899152 3.900078 34 H 1.081341 2.107254 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376973 3.700229 2.720747 37 H 5.620608 6.437071 7.257041 7.639043 7.172960 38 H 7.233095 7.853363 8.387115 8.761793 8.454769 39 H 9.252439 9.703020 9.991547 10.350793 10.192351 40 H 8.343299 8.615853 8.290932 8.269717 8.245811 41 H 5.998737 6.436702 6.242702 6.143804 5.941551 42 H 4.295641 5.226574 5.241832 4.225634 2.928676 43 H 4.685115 5.877657 6.282937 5.519406 4.196128 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101416 4.727600 3.027535 2.508233 1.398955 27 C 7.280591 5.975322 4.409816 3.777439 2.419830 28 C 7.444234 6.306778 5.214920 4.270555 2.796157 29 C 6.472919 5.509852 4.953683 3.761356 2.419431 30 C 5.114800 4.125742 3.772322 2.483433 1.398198 31 C 8.819985 7.723163 6.625724 5.704825 4.230439 32 H 6.346463 7.349427 9.047315 9.483745 10.918717 33 H 5.014469 6.460426 8.787089 8.611541 9.788027 34 H 2.965859 3.099620 4.347838 4.738501 6.080119 35 H 4.882073 5.318206 6.780147 6.366888 7.077228 36 H 1.084846 2.122314 4.471729 3.899890 4.927741 37 H 4.931526 3.482425 1.079472 2.207470 2.944400 38 H 6.306625 4.853564 2.728395 2.737250 2.159562 39 H 8.227486 6.870786 5.070039 4.651817 3.402507 40 H 6.926190 6.141515 5.894710 4.628747 3.402129 41 H 4.449044 3.719565 4.034852 2.670157 2.141784 42 H 2.762320 4.151343 6.480835 6.206918 7.346633 43 H 3.051539 4.062905 6.029323 6.066405 7.330793 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418753 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931970 13.254925 13.654642 12.787387 11.411858 33 H 11.073924 12.193842 12.177034 11.026362 9.779139 34 H 6.997286 8.275445 8.737805 8.029862 6.705389 35 H 8.162209 9.020771 8.931253 7.955665 6.972042 36 H 6.257542 7.314502 7.289801 6.190114 4.902529 37 H 2.915358 4.251228 5.292353 5.314220 4.314685 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864863 3.392170 2.145581 1.082616 42 H 8.624291 9.729905 9.737922 8.632016 7.368912 43 H 8.451717 9.652850 9.877461 8.943584 7.634898 31 32 33 34 35 31 C 0.000000 32 H 15.066863 0.000000 33 H 13.464046 4.163096 0.000000 34 H 10.130234 5.620923 6.059298 0.000000 35 H 10.053560 8.144760 6.989140 4.186854 0.000000 36 H 8.603526 6.919803 4.897453 3.974544 5.127158 37 H 6.632543 9.730293 9.760062 5.053163 7.592932 38 H 4.580539 11.775568 11.293608 6.878125 8.504417 39 H 2.671745 14.059969 13.175697 9.049580 9.917783 40 H 2.673083 13.269100 11.201549 8.647711 8.139517 41 H 4.596757 10.792078 8.889451 6.311432 6.321876 42 H 11.039115 5.196735 2.577364 4.781786 6.217932 43 H 11.230202 4.791365 3.556565 4.774094 7.295314 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621690 2.248058 0.000000 39 H 8.318546 4.700133 2.453235 0.000000 40 H 6.499469 6.335953 4.949132 4.294179 0.000000 41 H 4.083181 4.785238 4.287364 4.948672 2.478735 42 H 2.504245 7.485121 8.874342 10.706366 8.879254 43 H 3.185299 6.905713 8.515399 10.535959 9.359326 41 42 43 41 H 0.000000 42 H 6.531381 0.000000 43 H 6.982193 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185742 0.0636833 0.0615257 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3573439724 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000042 0.000033 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2342 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2372 1525. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000780 0.000000059 -0.000000163 2 9 0.000000369 0.000001434 -0.000000260 3 9 0.000000986 -0.000000355 0.000000363 4 8 -0.000000411 -0.000000207 -0.000000429 5 1 -0.000000551 -0.000000083 0.000000061 6 7 0.000000418 -0.000000482 0.000000306 7 7 -0.000000143 -0.000000377 -0.000000054 8 7 0.000000234 -0.000000387 0.000000476 9 7 -0.000000089 -0.000000079 -0.000000051 10 7 -0.000000159 0.000000074 0.000000177 11 6 -0.000000094 -0.000000468 0.000000060 12 6 0.000000377 -0.000000665 0.000000158 13 6 0.000000064 -0.000000707 0.000000063 14 6 -0.000000179 0.000000018 0.000000101 15 6 0.000000469 0.000000092 -0.000000148 16 6 0.000000310 0.000000664 0.000000009 17 6 0.000000269 0.000000599 -0.000000076 18 6 0.000001078 0.000001119 0.000000040 19 6 0.000001470 0.000000430 0.000000199 20 6 0.000000553 0.000000043 0.000000220 21 6 0.000000064 -0.000000218 0.000000107 22 6 -0.000000209 -0.000000001 -0.000000089 23 6 -0.000000870 0.000000175 -0.000000409 24 6 -0.000000524 -0.000000015 -0.000000050 25 6 -0.000000398 0.000000031 -0.000000133 26 6 -0.000000749 0.000000185 -0.000000320 27 6 -0.000000708 0.000000300 -0.000000121 28 6 -0.000000280 -0.000000011 -0.000000005 29 6 0.000000091 -0.000000071 0.000000164 30 6 0.000000026 -0.000000136 0.000000063 31 6 -0.000000065 -0.000000061 -0.000000452 32 1 -0.000000186 -0.000000162 -0.000000009 33 1 0.000000790 -0.000000768 0.000000505 34 1 -0.000000186 0.000000671 -0.000000244 35 1 0.000001024 0.000001172 0.000000095 36 1 0.000000274 -0.000000469 0.000000210 37 1 -0.000001175 0.000000321 -0.000000385 38 1 -0.000001097 0.000000281 -0.000000390 39 1 -0.000000933 0.000000293 -0.000000370 40 1 0.000000429 -0.000000249 0.000000171 41 1 0.000000308 -0.000000193 0.000000109 42 1 0.000000367 -0.000000817 0.000000328 43 1 -0.000000182 -0.000000981 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001470 RMS 0.000000469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000080 Search for a local minimum. Step number 125 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 2.82D-11 DEPred=-2.40D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-8.23359557D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42805 0.57195 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 -0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 0.00000 -0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 0.00000 2.86510 R19 2.05147 0.00000 -0.00000 0.00000 -0.00000 2.05147 R20 2.06580 0.00000 -0.00000 0.00000 0.00000 2.06580 R21 2.94621 -0.00000 -0.00000 -0.00000 -0.00000 2.94621 R22 2.77978 0.00000 -0.00000 0.00000 -0.00000 2.77978 R23 2.80287 -0.00000 -0.00000 0.00000 -0.00000 2.80287 R24 2.78383 -0.00000 -0.00000 0.00000 -0.00000 2.78383 R25 2.97925 0.00000 0.00000 0.00000 0.00000 2.97925 R26 2.53897 0.00000 0.00000 -0.00000 0.00000 2.53897 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74146 0.00000 0.00000 0.00000 0.00000 2.74146 R29 2.53896 0.00000 0.00000 -0.00000 0.00000 2.53896 R30 2.05640 0.00000 0.00000 -0.00000 0.00000 2.05640 R31 2.51026 -0.00000 -0.00000 -0.00000 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0.00381 D91 0.00142 0.00000 -0.00000 -0.00000 -0.00000 0.00142 D92 -3.13790 -0.00000 -0.00000 -0.00000 -0.00000 -3.13790 D93 3.14055 0.00000 0.00000 -0.00000 0.00000 3.14055 D94 -0.00056 -0.00000 0.00000 0.00000 0.00000 -0.00055 D95 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14116 D97 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D98 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D99 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D100 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D101 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D102 -3.14078 0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D103 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D104 -0.00038 0.00000 0.00000 -0.00000 0.00000 -0.00038 D105 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D106 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D112 0.00005 0.00000 -0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.972527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681355 5.296132 7.291134 2 9 0 -1.137520 7.905103 3.756153 3 9 0 3.818409 9.714327 3.895176 4 8 0 3.133368 5.687215 4.876682 5 1 0 3.391112 5.429054 3.965700 6 7 0 5.358896 7.366242 0.981249 7 7 0 4.540773 5.973077 2.545030 8 7 0 5.011676 7.104833 3.122676 9 7 0 2.004549 7.550145 8.468184 10 7 0 -0.402275 9.353919 15.460020 11 6 0 4.769118 6.181532 1.262302 12 6 0 5.489072 7.920764 2.171437 13 6 0 4.924411 7.275497 4.563119 14 6 0 3.515671 7.001712 5.052186 15 6 0 2.372629 8.051842 4.905983 16 6 0 1.032759 7.532476 4.538645 17 6 0 0.076664 8.366417 4.096391 18 6 0 0.271882 9.799050 4.214839 19 6 0 1.548706 10.216441 4.189316 20 6 0 2.586026 9.405640 4.365767 21 6 0 3.013404 7.630596 6.283469 22 6 0 2.262692 6.939583 7.351493 23 6 0 1.047627 5.496000 8.873039 24 6 0 1.313244 6.747712 9.348474 25 6 0 0.937733 7.291088 10.666801 26 6 0 0.270597 6.511145 11.617428 27 6 0 -0.076272 7.036724 12.849155 28 6 0 0.242467 8.363436 13.153801 29 6 0 0.909600 9.151822 12.212933 30 6 0 1.251698 8.616376 10.983022 31 6 0 -0.114414 8.912075 14.430044 32 1 0 4.500535 5.453291 0.510654 33 1 0 5.907965 8.892201 2.387995 34 1 0 0.829447 6.475520 4.642598 35 1 0 -0.577595 10.416303 4.500443 36 1 0 3.614135 8.436775 6.691011 37 1 0 0.524744 4.685894 9.358407 38 1 0 0.018144 5.479758 11.399705 39 1 0 -0.592851 6.424913 13.579550 40 1 0 1.156384 10.180381 12.449680 41 1 0 1.768339 9.220297 10.247890 42 1 0 5.254271 8.281072 4.805022 43 1 0 5.585825 6.551620 5.046396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220046 0.000000 3 F 5.968248 5.277675 0.000000 4 O 2.844445 4.941163 4.201222 0.000000 5 H 3.741584 5.165582 4.307102 0.981309 0.000000 6 N 7.591068 7.084764 4.046922 4.790251 4.065934 7 N 5.582117 6.119032 4.042482 2.738450 1.906826 8 N 5.633692 6.233325 2.971549 2.934999 2.478942 9 N 2.563294 5.674666 5.374586 4.200432 5.166619 10 N 9.356166 11.816097 12.316236 11.745319 12.724533 11 C 6.831180 6.639153 4.507385 3.997970 3.126256 12 C 6.899181 6.813464 2.996541 4.225687 3.718795 13 C 4.677325 6.147732 2.759942 2.414291 2.473312 14 C 3.359555 4.914062 2.964558 1.380167 1.915521 15 C 3.709548 3.696591 2.424019 2.484158 2.966556 16 C 3.605289 2.336933 3.596439 2.816348 3.211616 17 C 4.712544 1.342690 3.982211 4.138890 4.430659 18 C 5.632627 2.404963 3.561912 5.053051 5.374805 19 C 5.817930 3.570115 2.343115 4.847423 5.134543 20 C 5.124866 4.060547 1.354810 3.793059 4.076941 21 C 2.870447 4.867530 3.270154 2.402118 3.218929 22 C 1.744284 5.041839 4.697402 2.907093 3.875387 23 C 1.715803 6.063099 7.088768 4.511956 5.438601 24 C 2.544649 6.214487 6.694409 4.943119 5.918670 25 C 3.990983 7.241598 7.747598 6.396772 7.375025 26 C 4.709917 8.107131 9.081879 7.369666 8.334116 27 C 6.083626 9.195815 10.124813 8.699614 9.670736 28 C 6.771234 9.509481 10.016706 9.166797 10.146220 29 C 6.299687 8.789889 8.829647 8.412445 9.382631 30 C 4.983839 7.644730 7.617812 7.029086 7.998682 31 C 8.201455 10.769991 11.273604 10.593136 11.572496 32 H 7.344889 6.952144 5.484225 4.581056 3.628877 33 H 7.405182 7.244659 2.704391 4.915678 4.562575 34 H 3.021828 2.588137 4.470169 2.446277 2.848756 35 H 6.253556 2.678359 4.492657 6.023045 6.396033 36 H 3.736231 5.610195 3.080676 3.329115 4.064904 37 H 2.446172 6.671708 8.122824 5.281422 6.152207 38 H 4.436253 8.101959 9.417618 7.231699 8.163572 39 H 6.781617 9.949209 11.138517 9.495726 10.454177 40 H 7.123347 9.274497 8.971238 9.024816 9.977326 41 H 4.914167 7.233008 6.693566 6.572355 7.514841 42 H 5.277912 6.488180 2.223452 3.351338 3.508537 43 H 4.675466 6.978540 3.801550 2.605868 2.691622 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206075 6.633501 6.149437 0.000000 10 N 15.709129 14.235897 13.659403 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439641 12 C 1.319465 2.198255 1.341084 7.206128 14.606448 13 C 3.609266 2.432316 1.453140 4.883704 12.305928 14 C 4.483624 2.897370 2.443701 3.775356 11.366890 15 C 4.979093 3.820499 3.322888 3.616139 10.990141 16 C 5.603406 4.325782 4.244954 4.047958 11.164829 17 C 6.213407 5.297458 5.185948 4.847228 11.416506 18 C 6.500182 5.970743 5.560331 5.113771 11.274161 19 C 5.738717 5.446308 4.776190 5.062177 11.470791 20 C 4.827309 4.349552 3.566899 4.539912 11.489780 21 C 5.803857 4.365335 3.776259 2.407746 9.942122 22 C 7.095669 5.406096 5.046495 1.298624 8.870134 23 C 9.185053 7.243851 7.167196 2.301982 7.770075 24 C 9.314522 7.569931 7.250276 1.377211 6.861946 25 C 10.647170 8.982328 8.575869 2.457462 5.387563 26 C 11.821603 10.041531 9.746339 3.742172 4.826969 27 C 13.057443 11.341227 10.977078 4.877122 3.506036 28 C 13.241724 11.693386 11.178234 5.071625 2.591407 29 C 12.212095 10.805471 10.180863 4.217515 3.507909 30 C 10.884271 9.434233 8.843485 2.833379 4.829400 31 C 14.601945 13.098169 12.545896 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599362 16.209133 33 H 2.146849 3.227252 2.130206 7.348910 14.522746 34 H 5.891924 4.292573 4.494134 4.143765 11.261391 35 H 7.545165 7.054331 6.641087 5.534013 11.012344 36 H 6.065609 4.910970 4.057118 2.556408 9.688561 37 H 10.036437 8.012955 8.054078 3.344586 7.738184 38 H 11.858611 9.955039 9.802317 4.101965 5.627792 39 H 13.965192 12.178624 11.883570 5.842833 3.485909 40 H 12.534169 11.280850 10.550605 4.846631 3.489213 41 H 10.109414 8.807092 8.109445 2.452051 5.647629 42 H 3.933077 3.308094 2.067046 4.951132 12.111007 43 H 4.152172 2.771945 2.082400 5.052843 12.335063 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610773 1.516144 0.000000 15 C 4.745274 4.148149 2.689212 1.559068 0.000000 16 C 5.149742 5.060945 3.900204 2.590422 1.483216 17 C 5.901262 5.761789 4.990851 3.821352 2.454761 18 C 6.482981 5.909528 5.304304 4.364450 2.818431 19 C 5.934555 4.986827 4.492690 3.866261 2.424448 20 C 4.979182 3.930345 3.169305 2.667261 1.473140 21 C 5.513115 4.808527 2.595698 1.470995 1.576550 22 C 6.628352 6.181037 3.869447 2.619280 2.688815 23 C 8.499574 8.397463 6.063949 4.791381 4.901581 24 C 8.811912 8.385908 6.018198 4.834593 4.749608 25 C 10.215440 9.658280 7.290321 6.184934 5.985374 26 C 11.294865 10.883302 8.485606 7.339862 7.199708 27 C 12.588261 12.073452 9.681024 8.584638 8.373862 28 C 12.909648 12.179291 9.843985 8.843321 8.524153 29 C 11.984775 11.104896 8.840756 7.917758 7.532725 30 C 10.620409 9.802205 7.516776 6.550384 6.205287 31 C 14.307137 13.514999 11.199302 10.235782 9.880948 32 H 1.080485 3.134299 4.463472 4.898273 5.531670 33 H 3.148315 1.079842 2.883101 4.049066 4.420981 34 H 5.199407 5.468773 4.173130 2.767750 2.221615 35 H 7.550243 6.961065 6.335665 5.358981 3.802494 36 H 5.990908 4.920183 2.755597 2.180561 2.208130 37 H 9.262751 9.314584 7.004135 5.731684 5.879487 38 H 11.217449 11.002294 8.604361 7.405406 7.370728 39 H 13.435942 13.014315 10.604702 9.483069 9.309766 40 H 12.417731 11.380700 9.210549 8.390059 7.932042 41 H 9.948847 8.986753 6.786727 5.913597 5.501493 42 H 4.146601 2.668468 1.085590 2.172690 2.892508 43 H 3.888874 3.185798 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635575 2.647831 22 C 3.126718 4.172560 4.688120 4.609440 3.885941 23 C 4.788990 5.656716 6.388807 6.668651 6.161774 24 C 4.881493 5.633268 6.062120 6.221289 5.788948 25 C 6.133644 6.713275 6.954210 7.133638 6.847717 26 C 7.192578 7.748913 8.099917 8.398788 8.144072 27 C 8.398827 8.854511 9.072104 9.367175 9.201492 28 C 8.691143 9.058929 9.053557 9.246723 9.154671 29 C 7.844243 8.196884 8.049540 8.119132 8.028253 30 C 6.538560 6.990627 6.940248 6.985904 6.796427 31 C 10.052814 10.349814 10.260914 10.456570 10.431953 32 H 5.707293 6.396440 7.105500 6.703241 5.843655 33 H 5.499253 6.099110 5.993761 4.899134 3.900062 34 H 1.081341 2.107254 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387562 4.376971 3.700228 2.720747 37 H 5.620606 6.437068 7.257038 7.639041 7.172959 38 H 7.233065 7.853319 8.387071 8.761763 8.454752 39 H 9.252420 9.702989 9.991515 10.350771 10.192340 40 H 8.343330 8.615898 8.290980 8.269754 8.245832 41 H 5.998774 6.436755 6.242759 6.143847 5.941576 42 H 4.295639 5.226572 5.241830 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101417 4.727601 3.027535 2.508233 1.398955 27 C 7.280592 5.975322 4.409816 3.777439 2.419830 28 C 7.444233 6.306778 5.214921 4.270555 2.796157 29 C 6.472918 5.509852 4.953684 3.761356 2.419432 30 C 5.114798 4.125742 3.772323 2.483433 1.398198 31 C 8.819984 7.723163 6.625724 5.704825 4.230439 32 H 6.346465 7.349427 9.047314 9.483745 10.918717 33 H 5.014464 6.460421 8.787085 8.611537 9.788023 34 H 2.965860 3.099621 4.347837 4.738503 6.080123 35 H 4.882071 5.318204 6.780142 6.366885 7.077228 36 H 1.084846 2.122314 4.471730 3.899890 4.927741 37 H 4.931526 3.482425 1.079472 2.207470 2.944400 38 H 6.306628 4.853566 2.728395 2.737250 2.159562 39 H 8.227487 6.870787 5.070039 4.651817 3.402507 40 H 6.926188 6.141515 5.894711 4.628747 3.402129 41 H 4.449041 3.719564 4.034852 2.670157 2.141784 42 H 2.762320 4.151344 6.480837 6.206919 7.346634 43 H 3.051539 4.062905 6.029326 6.066405 7.330792 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654643 12.787388 11.411859 33 H 11.073924 12.193841 12.177029 11.026353 9.779130 34 H 6.997273 8.275436 8.737811 8.029881 6.705410 35 H 8.162179 9.020747 8.931258 7.955700 6.972078 36 H 6.257546 7.314505 7.289800 6.190107 4.902522 37 H 2.915357 4.251228 5.292354 5.314221 4.314686 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624299 9.729911 9.737920 8.632006 7.368901 43 H 8.451731 9.652860 9.877457 8.943567 7.634880 31 32 33 34 35 31 C 0.000000 32 H 15.066863 0.000000 33 H 13.464041 4.163097 0.000000 34 H 10.130240 5.620926 6.059285 0.000000 35 H 10.053567 8.144772 6.989121 4.186854 0.000000 36 H 8.603524 6.919805 4.897450 3.974544 5.127155 37 H 6.632543 9.730291 9.760058 5.053163 7.592928 38 H 4.580539 11.775566 11.293612 6.878098 8.504363 39 H 2.671745 14.059967 13.175698 9.049563 9.917742 40 H 2.673083 13.269102 11.201537 8.647740 8.139576 41 H 4.596757 10.792080 8.889438 6.311467 6.321944 42 H 11.039112 5.196736 2.577365 4.781785 6.217929 43 H 11.230197 4.791361 3.556570 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621698 2.248056 0.000000 39 H 8.318551 4.700133 2.453235 0.000000 40 H 6.499459 6.335955 4.949131 4.294179 0.000000 41 H 4.083167 4.785240 4.287364 4.948672 2.478736 42 H 2.504246 7.485122 8.874358 10.706377 8.879237 43 H 3.185299 6.905716 8.515426 10.535977 9.359298 41 42 43 41 H 0.000000 42 H 6.531361 0.000000 43 H 6.982161 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185741 0.0636833 0.0615257 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3573788242 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000025 -0.000020 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1754. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1775. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1224 349. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000779 0.000000156 -0.000000255 2 9 0.000000328 0.000001399 -0.000000242 3 9 0.000000875 -0.000000268 0.000000371 4 8 -0.000000488 -0.000000136 -0.000000091 5 1 -0.000000474 -0.000000115 -0.000000097 6 7 0.000000415 -0.000000424 0.000000286 7 7 -0.000000187 -0.000000394 0.000000051 8 7 0.000000200 -0.000000536 0.000000090 9 7 -0.000000134 -0.000000096 -0.000000062 10 7 -0.000000095 0.000000013 -0.000000076 11 6 -0.000000011 -0.000000349 0.000000091 12 6 0.000000468 -0.000000656 0.000000306 13 6 0.000000081 -0.000000702 0.000000195 14 6 -0.000000072 -0.000000248 0.000000051 15 6 0.000000302 0.000000185 -0.000000001 16 6 0.000000175 0.000000611 -0.000000090 17 6 0.000000529 0.000000935 -0.000000076 18 6 0.000000906 0.000000847 0.000000050 19 6 0.000001223 0.000000503 0.000000202 20 6 0.000000826 0.000000069 0.000000217 21 6 0.000000065 -0.000000247 0.000000153 22 6 -0.000000242 -0.000000068 -0.000000093 23 6 -0.000000857 0.000000178 -0.000000302 24 6 -0.000000489 0.000000025 -0.000000125 25 6 -0.000000403 0.000000048 -0.000000120 26 6 -0.000000763 0.000000182 -0.000000252 27 6 -0.000000681 0.000000151 -0.000000261 28 6 -0.000000246 0.000000018 -0.000000092 29 6 0.000000120 -0.000000092 0.000000034 30 6 0.000000030 -0.000000091 0.000000035 31 6 -0.000000186 0.000000057 0.000000020 32 1 -0.000000198 -0.000000165 -0.000000033 33 1 0.000000791 -0.000000846 0.000000419 34 1 -0.000000181 0.000000685 -0.000000219 35 1 0.000001115 0.000001173 0.000000059 36 1 0.000000295 -0.000000476 0.000000183 37 1 -0.000001165 0.000000305 -0.000000413 38 1 -0.000001067 0.000000280 -0.000000378 39 1 -0.000000929 0.000000272 -0.000000337 40 1 0.000000418 -0.000000198 0.000000173 41 1 0.000000277 -0.000000190 0.000000129 42 1 0.000000404 -0.000000832 0.000000318 43 1 -0.000000198 -0.000000960 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001399 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000018 Search for a local minimum. Step number 126 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -4.55D-11 DEPred=-2.97D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-3.91670509D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 -0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 -0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 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Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.583522D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681358 5.296132 7.291135 2 9 0 -1.137521 7.905089 3.756149 3 9 0 3.818402 9.714330 3.895176 4 8 0 3.133372 5.687216 4.876684 5 1 0 3.391120 5.429054 3.965703 6 7 0 5.358892 7.366245 0.981249 7 7 0 4.540782 5.973076 2.545034 8 7 0 5.011677 7.104837 3.122677 9 7 0 2.004549 7.550147 8.468184 10 7 0 -0.402269 9.353918 15.460023 11 6 0 4.769124 6.181530 1.262305 12 6 0 5.489065 7.920770 2.171436 13 6 0 4.924411 7.275504 4.563119 14 6 0 3.515672 7.001715 5.052187 15 6 0 2.372626 8.051841 4.905981 16 6 0 1.032758 7.532470 4.538643 17 6 0 0.076661 8.366407 4.096387 18 6 0 0.271874 9.799042 4.214835 19 6 0 1.548697 10.216436 4.189312 20 6 0 2.586020 9.405639 4.365765 21 6 0 3.013402 7.630599 6.283469 22 6 0 2.262692 6.939585 7.351493 23 6 0 1.047629 5.496000 8.873040 24 6 0 1.313244 6.747713 9.348474 25 6 0 0.937734 7.291089 10.666801 26 6 0 0.270574 6.511154 11.617419 27 6 0 -0.076293 7.036732 12.849146 28 6 0 0.242471 8.363435 13.153803 29 6 0 0.909627 9.151814 12.212945 30 6 0 1.251723 8.616368 10.983032 31 6 0 -0.114409 8.912074 14.430047 32 1 0 4.500546 5.453286 0.510659 33 1 0 5.907950 8.892211 2.387991 34 1 0 0.829450 6.475513 4.642598 35 1 0 -0.577605 10.416292 4.500437 36 1 0 3.614130 8.436780 6.691010 37 1 0 0.524749 4.685893 9.358409 38 1 0 0.018100 5.479773 11.399686 39 1 0 -0.592891 6.424927 13.579533 40 1 0 1.156429 10.180367 12.449699 41 1 0 1.768381 9.220284 10.247908 42 1 0 5.254268 8.281080 4.805021 43 1 0 5.585827 6.551629 5.046398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220044 0.000000 3 F 5.968247 5.277676 0.000000 4 O 2.844445 4.941163 4.201222 0.000000 5 H 3.741584 5.165583 4.307103 0.981309 0.000000 6 N 7.591066 7.084759 4.046922 4.790249 4.065932 7 N 5.582118 6.119037 4.042486 2.738451 1.906826 8 N 5.633692 6.233325 2.971551 2.934999 2.478941 9 N 2.563294 5.674668 5.374585 4.200432 5.166619 10 N 9.356166 11.816106 12.316235 11.745319 12.724533 11 C 6.831180 6.639154 4.507388 3.997970 3.126255 12 C 6.899179 6.813458 2.996539 4.225686 3.718793 13 C 4.677326 6.147731 2.759941 2.414291 2.473311 14 C 3.359555 4.914062 2.964557 1.380167 1.915521 15 C 3.709547 3.696591 2.424019 2.484158 2.966557 16 C 3.605288 2.336933 3.596439 2.816347 3.211618 17 C 4.712542 1.342690 3.982211 4.138890 4.430661 18 C 5.632625 2.404963 3.561912 5.053051 5.374807 19 C 5.817929 3.570116 2.343115 4.847423 5.134545 20 C 5.124865 4.060547 1.354810 3.793059 4.076943 21 C 2.870447 4.867531 3.270153 2.402118 3.218930 22 C 1.744284 5.041839 4.697401 2.907093 3.875387 23 C 1.715803 6.063098 7.088767 4.511956 5.438601 24 C 2.544649 6.214489 6.694408 4.943119 5.918670 25 C 3.990983 7.241601 7.747597 6.396772 7.375025 26 C 4.709917 8.107117 9.081876 7.369667 8.334117 27 C 6.083626 9.195806 10.124810 8.699615 9.670736 28 C 6.771235 9.509488 10.016705 9.166797 10.146219 29 C 6.299687 8.789911 8.829648 8.412444 9.382630 30 C 4.983839 7.644753 7.617813 7.029084 7.998681 31 C 8.201455 10.769998 11.273603 10.593136 11.572495 32 H 7.344888 6.952148 5.484230 4.581055 3.628877 33 H 7.405180 7.244649 2.704385 4.915676 4.562573 34 H 3.021827 2.588137 4.470169 2.446276 2.848757 35 H 6.253554 2.678359 4.492657 6.023045 6.396034 36 H 3.736231 5.610195 3.080674 3.329115 4.064904 37 H 2.446172 6.671708 8.122823 5.281423 6.152207 38 H 4.436253 8.101930 9.417613 7.231702 8.163574 39 H 6.781617 9.949190 11.138512 9.495727 10.454178 40 H 7.123347 9.274530 8.971241 9.024814 9.977325 41 H 4.914167 7.233044 6.693570 6.572352 7.514839 42 H 5.277913 6.488179 2.223451 3.351338 3.508537 43 H 4.675468 6.978540 3.801550 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633502 6.149437 0.000000 10 N 15.709128 14.235898 13.659402 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439641 12 C 1.319465 2.198255 1.341084 7.206126 14.606446 13 C 3.609266 2.432315 1.453140 4.883703 12.305926 14 C 4.483623 2.897372 2.443701 3.775356 11.366889 15 C 4.979091 3.820502 3.322887 3.616140 10.990143 16 C 5.603402 4.325785 4.244953 4.047960 11.164833 17 C 6.213402 5.297462 5.185948 4.847230 11.416513 18 C 6.500178 5.970747 5.560331 5.113773 11.274168 19 C 5.738714 5.446313 4.776190 5.062179 11.470795 20 C 4.827307 4.349557 3.566899 4.539912 11.489782 21 C 5.803855 4.365337 3.776259 2.407746 9.942121 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185051 7.243851 7.167196 2.301982 7.770076 24 C 9.314521 7.569932 7.250275 1.377211 6.861947 25 C 10.647169 8.982328 8.575868 2.457462 5.387563 26 C 11.821602 10.041533 9.746341 3.742172 4.826969 27 C 13.057442 11.341229 10.977080 4.877122 3.506036 28 C 13.241723 11.693386 11.178233 5.071625 2.591407 29 C 12.212093 10.805470 10.180860 4.217514 3.507909 30 C 10.884269 9.434232 8.843482 2.833379 4.829400 31 C 14.601944 13.098170 12.545895 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209133 33 H 2.146849 3.227252 2.130205 7.348907 14.522742 34 H 5.891920 4.292576 4.494133 4.143767 11.261395 35 H 7.545161 7.054336 6.641086 5.534015 11.012352 36 H 6.065608 4.910971 4.057118 2.556408 9.688560 37 H 10.036435 8.012955 8.054078 3.344586 7.738185 38 H 11.858611 9.955042 9.802322 4.101966 5.627791 39 H 13.965191 12.178627 11.883573 5.842833 3.485909 40 H 12.534166 11.280848 10.550600 4.846631 3.489213 41 H 10.109411 8.807090 8.109439 2.452050 5.647629 42 H 3.933078 3.308094 2.067046 4.951132 12.111005 43 H 4.152172 2.771942 2.082400 5.052842 12.335059 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540739 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745275 4.148145 2.689211 1.559068 0.000000 16 C 5.149743 5.060940 3.900204 2.590422 1.483215 17 C 5.901263 5.761783 4.990850 3.821352 2.454761 18 C 6.482983 5.909522 5.304304 4.364450 2.818431 19 C 5.934558 4.986823 4.492689 3.866262 2.424448 20 C 4.979185 3.930341 3.169305 2.667260 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576550 22 C 6.628352 6.181035 3.869447 2.619280 2.688815 23 C 8.499573 8.397461 6.063950 4.791381 4.901580 24 C 8.811912 8.385906 6.018198 4.834593 4.749609 25 C 10.215440 9.658279 7.290320 6.184933 5.985374 26 C 11.294865 10.883302 8.485610 7.339863 7.199704 27 C 12.588261 12.073451 9.681028 8.584639 8.373859 28 C 12.909648 12.179289 9.843983 8.843321 8.524155 29 C 11.984774 11.104892 8.840750 7.917756 7.532731 30 C 10.620408 9.802202 7.516771 6.550382 6.205293 31 C 14.307137 13.514997 11.199300 10.235781 9.880950 32 H 1.080485 3.134299 4.463472 4.898274 5.531672 33 H 3.148315 1.079842 2.883101 4.049063 4.420974 34 H 5.199407 5.468768 4.173129 2.767750 2.221615 35 H 7.550245 6.961059 6.335665 5.358981 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004135 5.731684 5.879487 38 H 11.217449 11.002296 8.604370 7.405408 7.370721 39 H 13.435942 13.014316 10.604708 9.483070 9.309761 40 H 12.417731 11.380694 9.210541 8.390057 7.932052 41 H 9.948846 8.986747 6.786716 5.913594 5.501505 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185799 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635576 2.647831 22 C 3.126719 4.172561 4.688121 4.609440 3.885941 23 C 4.788990 5.656715 6.388806 6.668650 6.161773 24 C 4.881494 5.633269 6.062121 6.221289 5.788948 25 C 6.133646 6.713278 6.954212 7.133639 6.847717 26 C 7.192571 7.748902 8.099905 8.398780 8.144066 27 C 8.398822 8.854503 9.072095 9.367169 9.201488 28 C 8.691147 9.058934 9.053562 9.246726 9.154672 29 C 7.844255 8.196902 8.049559 8.119146 8.028260 30 C 6.538572 6.990646 6.940268 6.985918 6.796434 31 C 10.052818 10.349820 10.260920 10.456574 10.431955 32 H 5.707295 6.396443 7.105504 6.703246 5.843659 33 H 5.499245 6.099100 5.993751 4.899124 3.900054 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387562 4.376971 3.700228 2.720747 37 H 5.620607 6.437068 7.257038 7.639041 7.172958 38 H 7.233049 7.853296 8.387048 8.761747 8.454743 39 H 9.252409 9.702974 9.991499 10.350759 10.192332 40 H 8.343348 8.615925 8.291010 8.269775 8.245843 41 H 5.998796 6.436787 6.242793 6.143872 5.941590 42 H 4.295639 5.226572 5.241829 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101417 4.727601 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214921 4.270555 2.796157 29 C 6.472917 5.509851 4.953684 3.761356 2.419432 30 C 5.114798 4.125741 3.772323 2.483433 1.398198 31 C 8.819984 7.723163 6.625724 5.704825 4.230439 32 H 6.346466 7.349428 9.047313 9.483745 10.918717 33 H 5.014461 6.460419 8.787083 8.611534 9.788020 34 H 2.965860 3.099622 4.347837 4.738504 6.080125 35 H 4.882071 5.318204 6.780141 6.366886 7.077231 36 H 1.084846 2.122314 4.471730 3.899890 4.927740 37 H 4.931526 3.482425 1.079472 2.207470 2.944400 38 H 6.306629 4.853567 2.728394 2.737250 2.159562 39 H 8.227488 6.870787 5.070039 4.651817 3.402507 40 H 6.926187 6.141514 5.894712 4.628747 3.402129 41 H 4.449040 3.719563 4.034853 2.670156 2.141784 42 H 2.762320 4.151344 6.480838 6.206920 7.346633 43 H 3.051539 4.062905 6.029327 6.066405 7.330792 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654643 12.787389 11.411860 33 H 11.073924 12.193840 12.177026 11.026348 9.779124 34 H 6.997267 8.275432 8.737815 8.029893 6.705422 35 H 8.162165 9.020736 8.931265 7.955724 6.972102 36 H 6.257548 7.314506 7.289799 6.190103 4.902518 37 H 2.915357 4.251228 5.292354 5.314222 4.314687 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624304 9.729914 9.737919 8.632000 7.368895 43 H 8.451738 9.652865 9.877455 8.943557 7.634870 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464037 4.163097 0.000000 34 H 10.130245 5.620927 6.059278 0.000000 35 H 10.053575 8.144776 6.989111 4.186854 0.000000 36 H 8.603522 6.919806 4.897448 3.974544 5.127155 37 H 6.632544 9.730290 9.760056 5.053164 7.592928 38 H 4.580538 11.775566 11.293614 6.878083 8.504335 39 H 2.671744 14.059967 13.175699 9.049554 9.917722 40 H 2.673083 13.269104 11.201530 8.647756 8.139613 41 H 4.596757 10.792082 8.889429 6.311486 6.321986 42 H 11.039111 5.196736 2.577366 4.781785 6.217929 43 H 11.230194 4.791360 3.556573 4.774094 7.295312 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621703 2.248055 0.000000 39 H 8.318553 4.700133 2.453235 0.000000 40 H 6.499453 6.335956 4.949131 4.294179 0.000000 41 H 4.083160 4.785240 4.287364 4.948672 2.478736 42 H 2.504246 7.485123 8.874367 10.706383 8.879228 43 H 3.185299 6.905717 8.515441 10.535986 9.359283 41 42 43 41 H 0.000000 42 H 6.531350 0.000000 43 H 6.982143 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185740 0.0636833 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3573605338 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000014 -0.000011 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1981 751. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2287. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1174 221. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000816 0.000000087 -0.000000289 2 9 0.000000291 0.000001392 -0.000000254 3 9 0.000000838 -0.000000268 0.000000365 4 8 -0.000000497 -0.000000106 -0.000000007 5 1 -0.000000456 -0.000000145 -0.000000175 6 7 0.000000353 -0.000000588 0.000000183 7 7 -0.000000204 -0.000000348 0.000000044 8 7 0.000000110 -0.000000669 0.000000240 9 7 -0.000000196 -0.000000083 0.000000106 10 7 -0.000000067 -0.000000022 -0.000000179 11 6 0.000000046 -0.000000193 0.000000027 12 6 0.000000535 -0.000000672 0.000000292 13 6 0.000000065 -0.000000679 0.000000238 14 6 -0.000000011 -0.000000278 -0.000000011 15 6 0.000000274 0.000000165 0.000000088 16 6 0.000000259 0.000000548 -0.000000051 17 6 0.000000495 0.000000959 -0.000000094 18 6 0.000000999 0.000000987 0.000000032 19 6 0.000001108 0.000000364 0.000000235 20 6 0.000000913 0.000000195 0.000000145 21 6 0.000000093 -0.000000203 0.000000015 22 6 -0.000000276 -0.000000125 -0.000000044 23 6 -0.000000840 0.000000215 -0.000000249 24 6 -0.000000462 0.000000071 -0.000000185 25 6 -0.000000403 0.000000037 -0.000000141 26 6 -0.000000684 0.000000172 -0.000000308 27 6 -0.000000670 -0.000000018 -0.000000302 28 6 -0.000000210 0.000000020 -0.000000200 29 6 0.000000148 -0.000000023 -0.000000100 30 6 -0.000000008 -0.000000128 -0.000000029 31 6 -0.000000287 0.000000190 0.000000384 32 1 -0.000000192 -0.000000138 0.000000006 33 1 0.000000822 -0.000000789 0.000000421 34 1 -0.000000201 0.000000660 -0.000000215 35 1 0.000001101 0.000001171 0.000000067 36 1 0.000000312 -0.000000460 0.000000208 37 1 -0.000001157 0.000000313 -0.000000432 38 1 -0.000001053 0.000000284 -0.000000360 39 1 -0.000000939 0.000000254 -0.000000283 40 1 0.000000404 -0.000000158 0.000000192 41 1 0.000000255 -0.000000188 0.000000142 42 1 0.000000406 -0.000000845 0.000000308 43 1 -0.000000194 -0.000000958 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001392 RMS 0.000000459 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 0.000000047 Search for a local minimum. Step number 127 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= 1.96D-11 DEPred=-2.58D-12 R=-7.57D+00 Trust test=-7.57D+00 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-3.22837729D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R20 2.06580 -0.00000 0.00000 0.00000 0.00000 2.06580 R21 2.94621 0.00000 0.00000 0.00000 0.00000 2.94621 R22 2.77978 0.00000 0.00000 0.00000 0.00000 2.77978 R23 2.80287 -0.00000 0.00000 -0.00000 -0.00000 2.80287 R24 2.78383 0.00000 0.00000 0.00000 0.00000 2.78383 R25 2.97925 -0.00000 0.00000 -0.00000 -0.00000 2.97925 R26 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74146 0.00000 0.00000 -0.00000 -0.00000 2.74146 R29 2.53896 -0.00000 0.00000 -0.00000 -0.00000 2.53896 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51026 -0.00000 0.00000 -0.00000 -0.00000 2.51026 R32 2.79126 0.00000 0.00000 0.00000 0.00000 2.79126 R33 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R34 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78647 -0.00000 0.00000 -0.00000 -0.00000 2.78647 R37 2.64364 -0.00000 0.00000 -0.00000 -0.00000 2.64364 R38 2.64221 -0.00000 0.00000 -0.00000 -0.00000 2.64221 R39 2.61418 0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R41 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R44 2.71040 0.00000 0.00000 0.00000 0.00000 2.71040 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R47 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A1 1.55224 -0.00000 0.00000 -0.00000 -0.00000 1.55224 A2 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A3 1.79634 -0.00000 0.00000 -0.00000 -0.00000 1.79634 A4 1.79499 0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.90655 -0.00000 0.00000 0.00000 0.00000 1.90655 A6 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A7 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28237 A8 1.95571 -0.00000 0.00000 -0.00000 -0.00000 1.95571 A9 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 -0.00000 0.00000 0.00000 0.00000 2.15801 A11 2.12562 -0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 0.00000 0.00000 0.00000 0.00000 1.92730 A13 2.21085 -0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 -0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 -0.00000 0.00000 0.00000 0.00000 1.96963 A22 2.01142 0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 -0.00000 0.00000 -0.00000 -0.00000 2.00318 A24 2.12862 0.00000 0.00000 0.00000 0.00000 2.12862 A25 2.10606 0.00000 0.00000 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3.14115 D97 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D98 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D99 3.13838 0.00000 0.00000 -0.00001 -0.00001 3.13838 D100 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D101 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D103 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D104 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D105 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D108 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D110 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -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 0.000246 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.966328D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681356 5.296130 7.291135 2 9 0 -1.137518 7.905129 3.756162 3 9 0 3.818423 9.714323 3.895181 4 8 0 3.133358 5.687213 4.876679 5 1 0 3.391095 5.429054 3.965694 6 7 0 5.358898 7.366238 0.981248 7 7 0 4.540754 5.973078 2.545022 8 7 0 5.011674 7.104824 3.122673 9 7 0 2.004551 7.550143 8.468185 10 7 0 -0.402293 9.353923 15.460012 11 6 0 4.769102 6.181535 1.262295 12 6 0 5.489082 7.920752 2.171439 13 6 0 4.924411 7.275484 4.563117 14 6 0 3.515670 7.001707 5.052185 15 6 0 2.372634 8.051845 4.905987 16 6 0 1.032760 7.532488 4.538651 17 6 0 0.076670 8.366435 4.096397 18 6 0 0.271897 9.799067 4.214846 19 6 0 1.548724 10.216450 4.189322 20 6 0 2.586039 9.405642 4.365773 21 6 0 3.013409 7.630592 6.283470 22 6 0 2.262694 6.939580 7.351493 23 6 0 1.047628 5.495997 8.873039 24 6 0 1.313246 6.747710 9.348474 25 6 0 0.937733 7.291086 10.666800 26 6 0 0.270639 6.511128 11.617445 27 6 0 -0.076234 7.036708 12.849170 28 6 0 0.242458 8.363436 13.153798 29 6 0 0.909551 9.151836 12.212913 30 6 0 1.251654 8.616389 10.983003 31 6 0 -0.114428 8.912077 14.430039 32 1 0 4.500509 5.453302 0.510643 33 1 0 5.907991 8.892182 2.388001 34 1 0 0.829441 6.475533 4.642605 35 1 0 -0.577576 10.416325 4.500450 36 1 0 3.614146 8.436765 6.691013 37 1 0 0.524742 4.685893 9.358406 38 1 0 0.018226 5.479728 11.399737 39 1 0 -0.592781 6.424886 13.579579 40 1 0 1.156299 10.180408 12.449644 41 1 0 1.768264 9.220321 10.247858 42 1 0 5.254279 8.281055 4.805023 43 1 0 5.585820 6.551600 5.046391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220054 0.000000 3 F 5.968248 5.277676 0.000000 4 O 2.844442 4.941162 4.201222 0.000000 5 H 3.741581 5.165577 4.307100 0.981310 0.000000 6 N 7.591070 7.084770 4.046922 4.790255 4.065938 7 N 5.582114 6.119024 4.042475 2.738450 1.906827 8 N 5.633689 6.233326 2.971549 2.935001 2.478944 9 N 2.563294 5.674661 5.374585 4.200431 5.166618 10 N 9.356166 11.816077 12.316235 11.745319 12.724533 11 C 6.831180 6.639149 4.507380 3.997973 3.126260 12 C 6.899182 6.813473 2.996546 4.225691 3.718799 13 C 4.677321 6.147732 2.759943 2.414291 2.473313 14 C 3.359553 4.914062 2.964558 1.380167 1.915521 15 C 3.709550 3.696591 2.424019 2.484159 2.966555 16 C 3.605294 2.336933 3.596439 2.816347 3.211613 17 C 4.712551 1.342690 3.982211 4.138890 4.430655 18 C 5.632635 2.404963 3.561912 5.053051 5.374802 19 C 5.817936 3.570116 2.343114 4.847423 5.134540 20 C 5.124870 4.060547 1.354810 3.793059 4.076939 21 C 2.870447 4.867530 3.270154 2.402118 3.218929 22 C 1.744284 5.041838 4.697402 2.907092 3.875386 23 C 1.715803 6.063103 7.088769 4.511953 5.438599 24 C 2.544649 6.214485 6.694409 4.943118 5.918668 25 C 3.990983 7.241591 7.747598 6.396771 7.375024 26 C 4.709916 8.107153 9.081883 7.369662 8.334112 27 C 6.083625 9.195830 10.124816 8.699611 9.670733 28 C 6.771234 9.509466 10.016706 9.166796 10.146219 29 C 6.299687 8.789847 8.829642 8.412446 9.382632 30 C 4.983839 7.644688 7.617806 7.029087 7.998683 31 C 8.201455 10.769973 11.273604 10.593137 11.572496 32 H 7.344889 6.952135 5.484217 4.581058 3.628880 33 H 7.405184 7.244676 2.704404 4.915683 4.562580 34 H 3.021831 2.588137 4.470170 2.446277 2.848754 35 H 6.253567 2.678359 4.492657 6.023046 6.396030 36 H 3.736230 5.610196 3.080675 3.329115 4.064904 37 H 2.446172 6.671711 8.122824 5.281420 6.152204 38 H 4.436252 8.102010 9.417625 7.231693 8.163566 39 H 6.781617 9.949241 11.138522 9.495722 10.454173 40 H 7.123347 9.274434 8.971230 9.024819 9.977329 41 H 4.914168 7.232940 6.693556 6.572359 7.514843 42 H 5.277908 6.488181 2.223455 3.351337 3.508538 43 H 4.675459 6.978539 3.801552 2.605867 2.691623 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206077 6.633500 6.149438 0.000000 10 N 15.709132 14.235899 13.659408 7.611319 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439642 12 C 1.319465 2.198255 1.341084 7.206131 14.606453 13 C 3.609266 2.432316 1.453140 4.883705 12.305934 14 C 4.483626 2.897368 2.443701 3.775356 11.366891 15 C 4.979097 3.820494 3.322889 3.616136 10.990135 16 C 5.603412 4.325776 4.244955 4.047953 11.164817 17 C 6.213411 5.297449 5.185949 4.847224 11.416492 18 C 6.500184 5.970733 5.560331 5.113770 11.274150 19 C 5.738717 5.446299 4.776189 5.062177 11.470784 20 C 4.827310 4.349545 3.566899 4.539911 11.489776 21 C 5.803858 4.365333 3.776259 2.407746 9.942123 22 C 7.095671 5.406094 5.046495 1.298624 8.870134 23 C 9.185054 7.243848 7.167195 2.301982 7.770075 24 C 9.314524 7.569929 7.250276 1.377211 6.861947 25 C 10.647172 8.982327 8.575870 2.457462 5.387564 26 C 11.821603 10.041526 9.746335 3.742171 4.826970 27 C 13.057444 11.341224 10.977076 4.877122 3.506037 28 C 13.241727 11.693386 11.178237 5.071626 2.591408 29 C 12.212099 10.805473 10.180870 4.217515 3.507910 30 C 10.884275 9.434235 8.843492 2.833380 4.829401 31 C 14.601949 13.098171 12.545900 6.472144 1.157125 32 H 2.148866 2.100115 3.132334 8.599361 16.209132 33 H 2.146849 3.227252 2.130206 7.348915 14.522754 34 H 5.891933 4.292571 4.494137 4.143758 11.261376 35 H 7.545167 7.054321 6.641086 5.534013 11.012331 36 H 6.065609 4.910968 4.057118 2.556410 9.688566 37 H 10.036439 8.012953 8.054077 3.344586 7.738184 38 H 11.858610 9.955031 9.802308 4.101964 5.627793 39 H 13.965192 12.178619 11.883564 5.842832 3.485910 40 H 12.534174 11.280856 10.550617 4.846632 3.489212 41 H 10.109419 8.807098 8.109457 2.452053 5.647629 42 H 3.933077 3.308093 2.067046 4.951133 12.111014 43 H 4.152171 2.771949 2.082400 5.052846 12.335073 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610776 1.516144 0.000000 15 C 4.745273 4.148155 2.689213 1.559069 0.000000 16 C 5.149741 5.060954 3.900205 2.590422 1.483215 17 C 5.901258 5.761797 4.990851 3.821352 2.454761 18 C 6.482974 5.909535 5.304305 4.364451 2.818432 19 C 5.934548 4.986833 4.492690 3.866262 2.424448 20 C 4.979177 3.930351 3.169306 2.667261 1.473140 21 C 5.513114 4.808530 2.595698 1.470995 1.576549 22 C 6.628352 6.181039 3.869446 2.619280 2.688814 23 C 8.499574 8.397464 6.063946 4.791380 4.901581 24 C 8.811912 8.385910 6.018198 4.834593 4.749607 25 C 10.215440 9.658283 7.290322 6.184934 5.985371 26 C 11.294863 10.883301 8.485599 7.339859 7.199713 27 C 12.588260 12.073452 9.681020 8.584636 8.373865 28 C 12.909649 12.179296 9.843989 8.843322 8.524149 29 C 11.984776 11.104903 8.840768 7.917761 7.532712 30 C 10.620410 9.802213 7.516788 6.550387 6.205274 31 C 14.307138 13.515004 11.199308 10.235784 9.880943 32 H 1.080485 3.134299 4.463472 4.898272 5.531666 33 H 3.148314 1.079842 2.883101 4.049070 4.420992 34 H 5.199410 5.468782 4.173131 2.767750 2.221615 35 H 7.550236 6.961072 6.335667 5.358983 3.802494 36 H 5.990907 4.920184 2.755597 2.180561 2.208130 37 H 9.262751 9.314585 7.004132 5.731683 5.879488 38 H 11.217446 11.002289 8.604346 7.405400 7.370741 39 H 13.435940 13.014313 10.604693 9.483066 9.309773 40 H 12.417734 11.380710 9.210568 8.390064 7.932025 41 H 9.948849 8.986764 6.786747 5.913603 5.501471 42 H 4.146601 2.668467 1.085590 2.172690 2.892510 43 H 3.888877 3.185795 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641399 3.734861 4.061697 3.635577 2.647832 22 C 3.126717 4.172561 4.688123 4.609442 3.885942 23 C 4.788991 5.656720 6.388813 6.668656 6.161776 24 C 4.881490 5.633267 6.062123 6.221290 5.788948 25 C 6.133638 6.713270 6.954209 7.133638 6.847716 26 C 7.192589 7.748932 8.099940 8.398805 8.144081 27 C 8.398833 8.854523 9.072121 9.367188 9.201499 28 C 8.691134 9.058918 9.053550 9.246719 9.154668 29 C 7.844218 8.196851 8.049508 8.119110 8.028240 30 C 6.538534 6.990593 6.940216 6.985881 6.796414 31 C 10.052804 10.349802 10.260905 10.456565 10.431950 32 H 5.707289 6.396431 7.105488 6.703230 5.843647 33 H 5.499267 6.099125 5.993777 4.899148 3.900075 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387564 4.376974 3.700230 2.720748 37 H 5.620607 6.437072 7.257044 7.639046 7.172961 38 H 7.233091 7.853360 8.387116 8.761795 8.454770 39 H 9.252435 9.703016 9.991546 10.350793 10.192352 40 H 8.343294 8.615847 8.290928 8.269717 8.245811 41 H 5.998732 6.436698 6.242700 6.143804 5.941551 42 H 4.295641 5.226574 5.241832 4.225634 2.928676 43 H 4.685115 5.877657 6.282937 5.519406 4.196128 21 22 23 24 25 21 C 0.000000 22 C 1.477073 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101416 4.727600 3.027535 2.508232 1.398955 27 C 7.280591 5.975322 4.409816 3.777439 2.419830 28 C 7.444234 6.306778 5.214920 4.270555 2.796157 29 C 6.472920 5.509852 4.953683 3.761356 2.419431 30 C 5.114800 4.125742 3.772322 2.483433 1.398198 31 C 8.819986 7.723164 6.625724 5.704826 4.230440 32 H 6.346463 7.349427 9.047313 9.483744 10.918716 33 H 5.014469 6.460426 8.787088 8.611541 9.788028 34 H 2.965858 3.099617 4.347835 4.738497 6.080114 35 H 4.882074 5.318208 6.780151 6.366890 7.077228 36 H 1.084846 2.122315 4.471729 3.899891 4.927743 37 H 4.931526 3.482425 1.079472 2.207470 2.944399 38 H 6.306626 4.853564 2.728395 2.737250 2.159562 39 H 8.227487 6.870786 5.070039 4.651817 3.402507 40 H 6.926191 6.141516 5.894710 4.628747 3.402129 41 H 4.449044 3.719566 4.034852 2.670157 2.141784 42 H 2.762320 4.151343 6.480835 6.206919 7.346635 43 H 3.051539 4.062905 6.029321 6.066405 7.330795 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418753 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434283 2.453909 3.719633 32 H 11.931968 13.254924 13.654641 12.787386 11.411858 33 H 11.073924 12.193843 12.177036 11.026365 9.779141 34 H 6.997280 8.275438 8.737798 8.029855 6.705383 35 H 8.162209 9.020770 8.931251 7.955662 6.972040 36 H 6.257543 7.314504 7.289804 6.190116 4.902531 37 H 2.915357 4.251227 5.292353 5.314220 4.314685 38 H 1.083926 2.129311 3.382718 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400153 3.866114 40 H 3.865302 3.400237 2.152283 1.083921 2.146226 41 H 3.385022 3.864863 3.392170 2.145581 1.082616 42 H 8.624292 9.729907 9.737925 8.632019 7.368914 43 H 8.451718 9.652852 9.877464 8.943587 7.634901 31 32 33 34 35 31 C 0.000000 32 H 15.066863 0.000000 33 H 13.464049 4.163096 0.000000 34 H 10.130227 5.620926 6.059298 0.000000 35 H 10.053557 8.144759 6.989137 4.186854 0.000000 36 H 8.603529 6.919803 4.897453 3.974543 5.127159 37 H 6.632543 9.730291 9.760061 5.053161 7.592937 38 H 4.580539 11.775565 11.293607 6.878120 8.504419 39 H 2.671745 14.059967 13.175698 9.049574 9.917782 40 H 2.673083 13.269100 11.201552 8.647704 8.139513 41 H 4.596758 10.792078 8.889453 6.311427 6.321874 42 H 11.039119 5.196735 2.577365 4.781786 6.217932 43 H 11.230206 4.791364 3.556565 4.774094 7.295314 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621691 2.248058 0.000000 39 H 8.318547 4.700133 2.453235 0.000000 40 H 6.499472 6.335953 4.949132 4.294180 0.000000 41 H 4.083183 4.785238 4.287364 4.948672 2.478735 42 H 2.504245 7.485120 8.874342 10.706368 8.879258 43 H 3.185299 6.905711 8.515399 10.535960 9.359330 41 42 43 41 H 0.000000 42 H 6.531384 0.000000 43 H 6.982197 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185744 0.0636833 0.0615257 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3574308279 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000036 0.000030 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3062 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2895 929. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 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 -0.000000769 0.000000110 -0.000000171 2 9 0.000000488 0.000001455 -0.000000208 3 9 0.000001223 -0.000000288 0.000000274 4 8 -0.000000418 -0.000000196 -0.000000391 5 1 -0.000000536 -0.000000076 0.000000039 6 7 0.000000478 -0.000000400 0.000000291 7 7 -0.000000155 -0.000000387 -0.000000035 8 7 0.000000243 -0.000000419 0.000000288 9 7 -0.000000063 -0.000000127 -0.000000203 10 7 -0.000000164 0.000000086 0.000000208 11 6 -0.000000154 -0.000000568 0.000000128 12 6 0.000000402 -0.000000584 0.000000286 13 6 0.000000066 -0.000000731 0.000000052 14 6 -0.000000153 -0.000000015 0.000000136 15 6 0.000000450 -0.000000112 -0.000000085 16 6 0.000000071 0.000000746 -0.000000129 17 6 0.000000438 0.000000873 -0.000000103 18 6 0.000000969 0.000000860 0.000000152 19 6 0.000000951 0.000000664 0.000000133 20 6 0.000000650 -0.000000089 0.000000371 21 6 0.000000049 -0.000000265 0.000000203 22 6 -0.000000218 0.000000055 -0.000000057 23 6 -0.000000890 0.000000123 -0.000000411 24 6 -0.000000490 0.000000024 -0.000000059 25 6 -0.000000408 0.000000048 -0.000000109 26 6 -0.000000767 0.000000183 -0.000000243 27 6 -0.000000678 0.000000384 -0.000000111 28 6 -0.000000278 -0.000000009 0.000000002 29 6 0.000000039 -0.000000136 0.000000224 30 6 0.000000014 -0.000000084 0.000000088 31 6 -0.000000025 -0.000000124 -0.000000607 32 1 -0.000000190 -0.000000181 -0.000000042 33 1 0.000000785 -0.000000789 0.000000476 34 1 -0.000000169 0.000000677 -0.000000231 35 1 0.000001199 0.000001085 0.000000024 36 1 0.000000284 -0.000000464 0.000000198 37 1 -0.000001185 0.000000306 -0.000000377 38 1 -0.000001100 0.000000279 -0.000000395 39 1 -0.000000928 0.000000303 -0.000000392 40 1 0.000000436 -0.000000264 0.000000164 41 1 0.000000315 -0.000000198 0.000000111 42 1 0.000000391 -0.000000788 0.000000335 43 1 -0.000000201 -0.000000969 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001455 RMS 0.000000469 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 0.000000080 Search for a local minimum. Step number 128 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 2.27D-11 DEPred=-1.97D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-8.34242824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39481 0.60519 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 -0.00000 0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 -0.00000 -0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 0.00000 0.00000 -0.00000 0.00000 2.04182 R17 2.04061 0.00000 -0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 0.00000 2.86510 R19 2.05147 0.00000 0.00000 -0.00000 0.00000 2.05147 R20 2.06580 0.00000 -0.00000 0.00000 -0.00000 2.06580 R21 2.94621 -0.00000 -0.00000 -0.00000 -0.00000 2.94621 R22 2.77978 0.00000 -0.00000 0.00000 -0.00000 2.77978 R23 2.80287 -0.00000 0.00000 -0.00000 -0.00000 2.80287 R24 2.78383 -0.00000 -0.00000 -0.00000 -0.00000 2.78383 R25 2.97925 0.00000 0.00000 0.00000 0.00000 2.97925 R26 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74146 -0.00000 0.00000 0.00000 0.00000 2.74146 R29 2.53896 -0.00000 0.00000 -0.00000 -0.00000 2.53896 R30 2.05640 -0.00000 -0.00000 -0.00000 -0.00000 2.05640 R31 2.51026 0.00000 0.00000 0.00000 0.00000 2.51026 R32 2.79126 -0.00000 -0.00000 0.00000 -0.00000 2.79126 R33 2.05006 -0.00000 -0.00000 0.00000 -0.00000 2.05006 R34 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78647 0.00000 0.00000 -0.00000 0.00000 2.78647 R37 2.64364 0.00000 0.00000 -0.00000 -0.00000 2.64364 R38 2.64221 0.00000 0.00000 -0.00000 0.00000 2.64221 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04832 0.00000 -0.00000 -0.00000 -0.00000 2.04832 R41 2.64195 -0.00000 -0.00000 0.00000 -0.00000 2.64195 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R44 2.71040 -0.00000 -0.00000 0.00000 -0.00000 2.71040 R45 2.61604 -0.00000 -0.00000 0.00000 -0.00000 2.61604 R46 2.04831 -0.00000 -0.00000 0.00000 -0.00000 2.04831 R47 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A1 1.55224 0.00000 0.00000 0.00000 0.00000 1.55224 A2 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A3 1.79634 0.00000 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0.00381 D91 0.00142 0.00000 -0.00000 0.00000 -0.00000 0.00142 D92 -3.13790 -0.00000 -0.00000 -0.00000 -0.00000 -3.13790 D93 3.14055 0.00000 0.00000 -0.00000 0.00000 3.14055 D94 -0.00056 -0.00000 0.00000 -0.00000 0.00000 -0.00056 D95 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D96 3.14115 -0.00000 0.00000 -0.00000 0.00000 3.14116 D97 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D98 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D99 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D100 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D101 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D102 -3.14078 0.00000 -0.00000 0.00000 -0.00000 -3.14078 D103 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D104 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D105 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D106 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D107 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D109 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D110 3.14110 0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D112 0.00005 0.00000 -0.00000 -0.00000 -0.00000 0.00004 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=-2.943472D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681359 5.296131 7.291136 2 9 0 -1.137520 7.905106 3.756156 3 9 0 3.818411 9.714327 3.895178 4 8 0 3.133367 5.687215 4.876682 5 1 0 3.391110 5.429054 3.965699 6 7 0 5.358893 7.366242 0.981248 7 7 0 4.540771 5.973077 2.545029 8 7 0 5.011676 7.104832 3.122675 9 7 0 2.004550 7.550145 8.468184 10 7 0 -0.402280 9.353920 15.460017 11 6 0 4.769114 6.181532 1.262301 12 6 0 5.489071 7.920763 2.171436 13 6 0 4.924411 7.275496 4.563118 14 6 0 3.515672 7.001712 5.052186 15 6 0 2.372630 8.051842 4.905984 16 6 0 1.032760 7.532477 4.538647 17 6 0 0.076665 8.366419 4.096393 18 6 0 0.271884 9.799052 4.214841 19 6 0 1.548709 10.216442 4.189317 20 6 0 2.586028 9.405640 4.365769 21 6 0 3.013406 7.630596 6.283469 22 6 0 2.262694 6.939582 7.351493 23 6 0 1.047630 5.495998 8.873040 24 6 0 1.313245 6.747711 9.348474 25 6 0 0.937734 7.291088 10.666801 26 6 0 0.270600 6.511143 11.617429 27 6 0 -0.076271 7.036723 12.849155 28 6 0 0.242465 8.363436 13.153800 29 6 0 0.909596 9.151823 12.212931 30 6 0 1.251695 8.616377 10.983020 31 6 0 -0.114418 8.912076 14.430043 32 1 0 4.500530 5.453292 0.510652 33 1 0 5.907965 8.892200 2.387994 34 1 0 0.829447 6.475521 4.642601 35 1 0 -0.577592 10.416305 4.500445 36 1 0 3.614137 8.436773 6.691011 37 1 0 0.524748 4.685893 9.358409 38 1 0 0.018150 5.479755 11.399706 39 1 0 -0.592848 6.424911 13.579551 40 1 0 1.156376 10.180384 12.449676 41 1 0 1.768334 9.220298 10.247888 42 1 0 5.254273 8.281070 4.805021 43 1 0 5.585825 6.551617 5.046394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220049 0.000000 3 F 5.968248 5.277675 0.000000 4 O 2.844444 4.941163 4.201222 0.000000 5 H 3.741584 5.165581 4.307101 0.981309 0.000000 6 N 7.591067 7.084763 4.046921 4.790251 4.065934 7 N 5.582117 6.119032 4.042481 2.738450 1.906826 8 N 5.633691 6.233325 2.971549 2.934999 2.478942 9 N 2.563294 5.674664 5.374585 4.200432 5.166619 10 N 9.356166 11.816091 12.316235 11.745319 12.724533 11 C 6.831180 6.639152 4.507384 3.997970 3.126256 12 C 6.899180 6.813464 2.996541 4.225687 3.718795 13 C 4.677324 6.147732 2.759941 2.414291 2.473311 14 C 3.359555 4.914062 2.964557 1.380167 1.915521 15 C 3.709549 3.696591 2.424019 2.484158 2.966556 16 C 3.605291 2.336933 3.596439 2.816347 3.211616 17 C 4.712546 1.342690 3.982211 4.138890 4.430659 18 C 5.632629 2.404963 3.561912 5.053051 5.374805 19 C 5.817932 3.570116 2.343115 4.847423 5.134543 20 C 5.124867 4.060547 1.354810 3.793059 4.076941 21 C 2.870447 4.867530 3.270154 2.402118 3.218929 22 C 1.744284 5.041839 4.697401 2.907093 3.875387 23 C 1.715803 6.063100 7.088768 4.511955 5.438601 24 C 2.544649 6.214486 6.694408 4.943119 5.918670 25 C 3.990983 7.241595 7.747598 6.396772 7.375025 26 C 4.709917 8.107129 9.081879 7.369666 8.334115 27 C 6.083626 9.195813 10.124812 8.699614 9.670735 28 C 6.771234 9.509476 10.016705 9.166797 10.146220 29 C 6.299687 8.789883 8.829646 8.412445 9.382631 30 C 4.983839 7.644725 7.617810 7.029086 7.998682 31 C 8.201455 10.769985 11.273603 10.593137 11.572496 32 H 7.344888 6.952143 5.484224 4.581056 3.628877 33 H 7.405181 7.244659 2.704391 4.915678 4.562575 34 H 3.021829 2.588137 4.470169 2.446277 2.848756 35 H 6.253560 2.678359 4.492657 6.023045 6.396033 36 H 3.736231 5.610196 3.080675 3.329115 4.064904 37 H 2.446172 6.671709 8.122823 5.281422 6.152206 38 H 4.436252 8.101960 9.417618 7.231699 8.163571 39 H 6.781617 9.949208 11.138516 9.495726 10.454177 40 H 7.123347 9.274489 8.971237 9.024816 9.977327 41 H 4.914167 7.233001 6.693564 6.572355 7.514841 42 H 5.277911 6.488180 2.223452 3.351337 3.508537 43 H 4.675464 6.978539 3.801550 2.605868 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633501 6.149437 0.000000 10 N 15.709130 14.235898 13.659405 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439641 12 C 1.319465 2.198255 1.341084 7.206128 14.606449 13 C 3.609266 2.432316 1.453140 4.883704 12.305930 14 C 4.483624 2.897370 2.443701 3.775356 11.366890 15 C 4.979093 3.820499 3.322888 3.616138 10.990139 16 C 5.603406 4.325782 4.244954 4.047957 11.164825 17 C 6.213406 5.297458 5.185948 4.847227 11.416502 18 C 6.500181 5.970742 5.560331 5.113770 11.274158 19 C 5.738715 5.446308 4.776189 5.062177 11.470789 20 C 4.827308 4.349552 3.566899 4.539911 11.489779 21 C 5.803856 4.365335 3.776259 2.407746 9.942122 22 C 7.095669 5.406096 5.046495 1.298624 8.870134 23 C 9.185052 7.243850 7.167196 2.301982 7.770076 24 C 9.314522 7.569931 7.250276 1.377211 6.861947 25 C 10.647170 8.982328 8.575869 2.457462 5.387564 26 C 11.821602 10.041530 9.746339 3.742172 4.826969 27 C 13.057443 11.341227 10.977078 4.877122 3.506036 28 C 13.241724 11.693387 11.178235 5.071625 2.591408 29 C 12.212095 10.805471 10.180864 4.217515 3.507910 30 C 10.884271 9.434233 8.843486 2.833380 4.829401 31 C 14.601946 13.098170 12.545897 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599362 16.209133 33 H 2.146849 3.227252 2.130206 7.348910 14.522747 34 H 5.891925 4.292574 4.494135 4.143763 11.261387 35 H 7.545163 7.054330 6.641086 5.534013 11.012340 36 H 6.065609 4.910970 4.057118 2.556409 9.688562 37 H 10.036437 8.012954 8.054077 3.344586 7.738184 38 H 11.858611 9.955038 9.802317 4.101965 5.627792 39 H 13.965191 12.178624 11.883570 5.842833 3.485909 40 H 12.534169 11.280851 10.550607 4.846631 3.489213 41 H 10.109414 8.807093 8.109446 2.452051 5.647630 42 H 3.933077 3.308093 2.067046 4.951133 12.111010 43 H 4.152172 2.771945 2.082400 5.052844 12.335066 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610773 1.516144 0.000000 15 C 4.745274 4.148149 2.689212 1.559068 0.000000 16 C 5.149742 5.060945 3.900204 2.590422 1.483215 17 C 5.901261 5.761788 4.990850 3.821352 2.454761 18 C 6.482980 5.909527 5.304304 4.364450 2.818431 19 C 5.934554 4.986826 4.492690 3.866261 2.424448 20 C 4.979181 3.930345 3.169305 2.667260 1.473139 21 C 5.513114 4.808527 2.595698 1.470995 1.576550 22 C 6.628352 6.181037 3.869447 2.619280 2.688815 23 C 8.499573 8.397462 6.063949 4.791381 4.901581 24 C 8.811912 8.385907 6.018198 4.834593 4.749608 25 C 10.215440 9.658280 7.290322 6.184934 5.985373 26 C 11.294864 10.883302 8.485606 7.339862 7.199707 27 C 12.588260 12.073452 9.681025 8.584638 8.373861 28 C 12.909648 12.179292 9.843986 8.843321 8.524152 29 C 11.984775 11.104897 8.840758 7.917758 7.532723 30 C 10.620409 9.802206 7.516778 6.550384 6.205285 31 C 14.307137 13.515000 11.199304 10.235783 9.880947 32 H 1.080485 3.134299 4.463472 4.898273 5.531669 33 H 3.148315 1.079842 2.883101 4.049065 4.420981 34 H 5.199408 5.468773 4.173130 2.767750 2.221615 35 H 7.550242 6.961064 6.335665 5.358981 3.802494 36 H 5.990908 4.920183 2.755597 2.180561 2.208130 37 H 9.262750 9.314584 7.004135 5.731684 5.879487 38 H 11.217448 11.002294 8.604361 7.405405 7.370729 39 H 13.435942 13.014315 10.604702 9.483069 9.309765 40 H 12.417732 11.380701 9.210552 8.390060 7.932040 41 H 9.948847 8.986754 6.786729 5.913597 5.501491 42 H 4.146602 2.668468 1.085590 2.172690 2.892509 43 H 3.888874 3.185798 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641399 3.734861 4.061695 3.635576 2.647831 22 C 3.126718 4.172561 4.688121 4.609440 3.885941 23 C 4.788990 5.656717 6.388808 6.668652 6.161774 24 C 4.881492 5.633268 6.062121 6.221289 5.788948 25 C 6.133642 6.713273 6.954209 7.133637 6.847716 26 C 7.192577 7.748913 8.099917 8.398789 8.144071 27 C 8.398825 8.854509 9.072103 9.367175 9.201492 28 C 8.691140 9.058925 9.053555 9.246722 9.154670 29 C 7.844239 8.196879 8.049536 8.119130 8.028251 30 C 6.538556 6.990623 6.940245 6.985902 6.796425 31 C 10.052811 10.349810 10.260911 10.456568 10.431952 32 H 5.707293 6.396439 7.105498 6.703240 5.843654 33 H 5.499253 6.099109 5.993760 4.899133 3.900061 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376972 3.700229 2.720747 37 H 5.620607 6.437069 7.257040 7.639043 7.172959 38 H 7.233065 7.853320 8.387073 8.761765 8.454753 39 H 9.252418 9.702989 9.991516 10.350771 10.192340 40 H 8.343325 8.615892 8.290974 8.269750 8.245829 41 H 5.998770 6.436749 6.242753 6.143844 5.941574 42 H 4.295640 5.226572 5.241830 4.225631 2.928674 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101417 4.727601 3.027535 2.508233 1.398955 27 C 7.280592 5.975322 4.409816 3.777439 2.419830 28 C 7.444234 6.306778 5.214921 4.270555 2.796157 29 C 6.472918 5.509852 4.953684 3.761356 2.419432 30 C 5.114799 4.125742 3.772323 2.483433 1.398198 31 C 8.819985 7.723163 6.625724 5.704825 4.230439 32 H 6.346464 7.349427 9.047313 9.483744 10.918716 33 H 5.014464 6.460421 8.787085 8.611537 9.788023 34 H 2.965860 3.099620 4.347836 4.738501 6.080120 35 H 4.882072 5.318205 6.780144 6.366886 7.077227 36 H 1.084846 2.122314 4.471730 3.899890 4.927741 37 H 4.931526 3.482425 1.079472 2.207470 2.944400 38 H 6.306628 4.853566 2.728395 2.737250 2.159562 39 H 8.227487 6.870787 5.070039 4.651817 3.402507 40 H 6.926188 6.141515 5.894711 4.628747 3.402129 41 H 4.449042 3.719564 4.034852 2.670157 2.141784 42 H 2.762320 4.151344 6.480837 6.206920 7.346634 43 H 3.051539 4.062905 6.029325 6.066406 7.330794 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418753 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254924 13.654642 12.787388 11.411859 33 H 11.073924 12.193841 12.177030 11.026355 9.779131 34 H 6.997271 8.275433 8.737807 8.029877 6.705406 35 H 8.162180 9.020746 8.931256 7.955696 6.972074 36 H 6.257546 7.314505 7.289801 6.190108 4.902523 37 H 2.915357 4.251228 5.292354 5.314221 4.314686 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864863 3.392170 2.145581 1.082616 42 H 8.624300 9.729912 9.737922 8.632008 7.368903 43 H 8.451731 9.652861 9.877460 8.943570 7.634883 31 32 33 34 35 31 C 0.000000 32 H 15.066863 0.000000 33 H 13.464042 4.163096 0.000000 34 H 10.130236 5.620926 6.059285 0.000000 35 H 10.053564 8.144770 6.989120 4.186854 0.000000 36 H 8.603525 6.919805 4.897450 3.974544 5.127156 37 H 6.632543 9.730290 9.760058 5.053163 7.592931 38 H 4.580539 11.775565 11.293611 6.878097 8.504366 39 H 2.671745 14.059967 13.175699 9.049561 9.917743 40 H 2.673083 13.269102 11.201539 8.647735 8.139569 41 H 4.596757 10.792080 8.889439 6.311462 6.321938 42 H 11.039115 5.196736 2.577365 4.781786 6.217930 43 H 11.230200 4.791361 3.556570 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621698 2.248056 0.000000 39 H 8.318551 4.700133 2.453235 0.000000 40 H 6.499461 6.335955 4.949132 4.294179 0.000000 41 H 4.083169 4.785239 4.287364 4.948672 2.478736 42 H 2.504246 7.485122 8.874358 10.706378 8.879240 43 H 3.185299 6.905715 8.515425 10.535977 9.359303 41 42 43 41 H 0.000000 42 H 6.531364 0.000000 43 H 6.982165 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185742 0.0636833 0.0615257 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3574269902 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2855. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3308 2700. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 3 cycles NFock= 3 Conv=0.85D-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 -0.000000822 0.000000057 -0.000000256 2 9 0.000000337 0.000001414 -0.000000240 3 9 0.000000754 -0.000000338 0.000000400 4 8 -0.000000498 -0.000000207 -0.000000103 5 1 -0.000000484 -0.000000094 -0.000000092 6 7 0.000000399 -0.000000496 0.000000429 7 7 -0.000000286 -0.000000497 0.000000047 8 7 0.000000220 -0.000000474 0.000000175 9 7 -0.000000192 -0.000000075 0.000000104 10 7 -0.000000144 0.000000080 0.000000079 11 6 0.000000047 -0.000000204 -0.000000023 12 6 0.000000510 -0.000000667 0.000000116 13 6 0.000000110 -0.000000672 0.000000227 14 6 -0.000000068 -0.000000305 0.000000009 15 6 0.000000384 0.000000366 0.000000021 16 6 0.000000254 0.000000524 -0.000000036 17 6 0.000000303 0.000000802 -0.000000120 18 6 0.000001096 0.000001097 -0.000000008 19 6 0.000001437 0.000000175 0.000000279 20 6 0.000000730 0.000000346 0.000000069 21 6 0.000000094 -0.000000174 0.000000123 22 6 -0.000000257 -0.000000099 -0.000000084 23 6 -0.000000844 0.000000253 -0.000000277 24 6 -0.000000466 -0.000000005 -0.000000183 25 6 -0.000000401 0.000000035 -0.000000135 26 6 -0.000000713 0.000000187 -0.000000226 27 6 -0.000000607 0.000000273 -0.000000196 28 6 -0.000000285 0.000000074 0.000000037 29 6 -0.000000001 -0.000000145 0.000000123 30 6 -0.000000025 -0.000000082 0.000000039 31 6 -0.000000060 -0.000000130 -0.000000420 32 1 -0.000000211 -0.000000163 -0.000000003 33 1 0.000000793 -0.000000868 0.000000438 34 1 -0.000000202 0.000000610 -0.000000220 35 1 0.000001015 0.000001201 0.000000097 36 1 0.000000304 -0.000000470 0.000000203 37 1 -0.000001151 0.000000328 -0.000000435 38 1 -0.000001020 0.000000271 -0.000000359 39 1 -0.000000870 0.000000266 -0.000000350 40 1 0.000000372 -0.000000213 0.000000133 41 1 0.000000233 -0.000000179 0.000000112 42 1 0.000000402 -0.000000823 0.000000315 43 1 -0.000000190 -0.000000980 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001437 RMS 0.000000461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000076 Search for a local minimum. Step number 129 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -2.77D-11 DEPred=-2.94D-11 R= 9.42D-01 Trust test= 9.42D-01 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.13637071D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42777 0.57223 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 0.00000 1.85441 R6 2.60814 0.00000 -0.00000 0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 -0.00000 0.00000 0.00000 2.56077 R10 2.49343 0.00000 0.00000 -0.00000 0.00000 2.49343 R11 2.53428 0.00000 -0.00000 0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 -0.00000 0.00000 2.74604 R13 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0.00000 -0.00000 0.00000 0.00000 D110 3.14110 -0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -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 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.505302D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681358 5.296129 7.291135 2 9 0 -1.137518 7.905121 3.756161 3 9 0 3.818419 9.714324 3.895180 4 8 0 3.133362 5.687214 4.876679 5 1 0 3.391103 5.429054 3.965696 6 7 0 5.358893 7.366240 0.981247 7 7 0 4.540764 5.973076 2.545025 8 7 0 5.011674 7.104827 3.122674 9 7 0 2.004551 7.550143 8.468185 10 7 0 -0.402289 9.353922 15.460013 11 6 0 4.769108 6.181533 1.262298 12 6 0 5.489074 7.920758 2.171436 13 6 0 4.924412 7.275489 4.563117 14 6 0 3.515671 7.001709 5.052185 15 6 0 2.372633 8.051844 4.905986 16 6 0 1.032760 7.532484 4.538650 17 6 0 0.076669 8.366429 4.096397 18 6 0 0.271893 9.799062 4.214845 19 6 0 1.548719 10.216447 4.189321 20 6 0 2.586036 9.405641 4.365771 21 6 0 3.013408 7.630593 6.283470 22 6 0 2.262694 6.939581 7.351493 23 6 0 1.047629 5.495997 8.873040 24 6 0 1.313246 6.747710 9.348474 25 6 0 0.937734 7.291087 10.666801 26 6 0 0.270623 6.511134 11.617439 27 6 0 -0.076250 7.036714 12.849164 28 6 0 0.242460 8.363436 13.153798 29 6 0 0.909569 9.151831 12.212920 30 6 0 1.251670 8.616384 10.983010 31 6 0 -0.114425 8.912077 14.430039 32 1 0 4.500520 5.453295 0.510648 33 1 0 5.907973 8.892192 2.387996 34 1 0 0.829444 6.475529 4.642604 35 1 0 -0.577581 10.416318 4.500450 36 1 0 3.614143 8.436768 6.691013 37 1 0 0.524744 4.685893 9.358407 38 1 0 0.018195 5.479739 11.399725 39 1 0 -0.592809 6.424897 13.579567 40 1 0 1.156330 10.180398 12.449657 41 1 0 1.768293 9.220311 10.247870 42 1 0 5.254277 8.281061 4.805022 43 1 0 5.585823 6.551607 5.046392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220052 0.000000 3 F 5.968248 5.277676 0.000000 4 O 2.844443 4.941163 4.201221 0.000000 5 H 3.741583 5.165580 4.307100 0.981309 0.000000 6 N 7.591068 7.084765 4.046919 4.790252 4.065934 7 N 5.582116 6.119030 4.042478 2.738450 1.906826 8 N 5.633690 6.233326 2.971548 2.935000 2.478942 9 N 2.563294 5.674661 5.374586 4.200432 5.166619 10 N 9.356166 11.816080 12.316235 11.745320 12.724533 11 C 6.831180 6.639152 4.507381 3.997971 3.126257 12 C 6.899180 6.813466 2.996540 4.225688 3.718795 13 C 4.677322 6.147732 2.759941 2.414291 2.473312 14 C 3.359554 4.914062 2.964557 1.380167 1.915521 15 C 3.709550 3.696591 2.424019 2.484158 2.966556 16 C 3.605293 2.336933 3.596439 2.816347 3.211615 17 C 4.712550 1.342690 3.982211 4.138890 4.430658 18 C 5.632633 2.404963 3.561912 5.053051 5.374804 19 C 5.817935 3.570116 2.343115 4.847423 5.134541 20 C 5.124869 4.060547 1.354810 3.793059 4.076940 21 C 2.870447 4.867530 3.270154 2.402118 3.218929 22 C 1.744284 5.041838 4.697402 2.907093 3.875387 23 C 1.715803 6.063101 7.088769 4.511955 5.438600 24 C 2.544649 6.214484 6.694409 4.943119 5.918670 25 C 3.990983 7.241592 7.747598 6.396772 7.375025 26 C 4.709917 8.107142 9.081881 7.369665 8.334115 27 C 6.083626 9.195821 10.124815 8.699613 9.670735 28 C 6.771234 9.509468 10.016706 9.166797 10.146220 29 C 6.299687 8.789859 8.829644 8.412446 9.382632 30 C 4.983839 7.644701 7.617809 7.029087 7.998683 31 C 8.201455 10.769975 11.273604 10.593137 11.572496 32 H 7.344889 6.952142 5.484221 4.581056 3.628877 33 H 7.405182 7.244663 2.704393 4.915679 4.562576 34 H 3.021831 2.588137 4.470169 2.446277 2.848756 35 H 6.253564 2.678359 4.492657 6.023045 6.396031 36 H 3.736230 5.610196 3.080676 3.329115 4.064904 37 H 2.446172 6.671710 8.122824 5.281422 6.152206 38 H 4.436252 8.101989 9.417623 7.231697 8.163570 39 H 6.781617 9.949225 11.138520 9.495724 10.454175 40 H 7.123347 9.274454 8.971233 9.024818 9.977328 41 H 4.914168 7.232963 6.693560 6.572358 7.514843 42 H 5.277909 6.488181 2.223452 3.351337 3.508537 43 H 4.675462 6.978539 3.801550 2.605867 2.691622 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206075 6.633501 6.149438 0.000000 10 N 15.709130 14.235899 13.659406 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439642 12 C 1.319465 2.198255 1.341084 7.206129 14.606451 13 C 3.609266 2.432316 1.453140 4.883705 12.305933 14 C 4.483624 2.897370 2.443701 3.775356 11.366891 15 C 4.979094 3.820498 3.322888 3.616137 10.990136 16 C 5.603407 4.325781 4.244954 4.047954 11.164819 17 C 6.213407 5.297456 5.185948 4.847224 11.416494 18 C 6.500181 5.970739 5.560330 5.113769 11.274151 19 C 5.738714 5.446305 4.776188 5.062177 11.470785 20 C 4.827307 4.349550 3.566898 4.539911 11.489777 21 C 5.803857 4.365335 3.776259 2.407746 9.942122 22 C 7.095669 5.406095 5.046495 1.298624 8.870134 23 C 9.185053 7.243850 7.167196 2.301982 7.770075 24 C 9.314523 7.569931 7.250276 1.377211 6.861946 25 C 10.647171 8.982328 8.575869 2.457463 5.387563 26 C 11.821602 10.041529 9.746337 3.742172 4.826969 27 C 13.057443 11.341226 10.977077 4.877122 3.506036 28 C 13.241725 11.693387 11.178236 5.071625 2.591407 29 C 12.212096 10.805473 10.180868 4.217515 3.507909 30 C 10.884273 9.434235 8.843490 2.833380 4.829400 31 C 14.601946 13.098170 12.545898 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599362 16.209132 33 H 2.146849 3.227252 2.130205 7.348911 14.522749 34 H 5.891928 4.292574 4.494136 4.143759 11.261379 35 H 7.545163 7.054328 6.641086 5.534012 11.012331 36 H 6.065609 4.910969 4.057118 2.556410 9.688564 37 H 10.036437 8.012954 8.054077 3.344586 7.738183 38 H 11.858610 9.955035 9.802312 4.101965 5.627792 39 H 13.965191 12.178622 11.883567 5.842833 3.485909 40 H 12.534171 11.280855 10.550613 4.846632 3.489213 41 H 10.109416 8.807097 8.109453 2.452052 5.647629 42 H 3.933077 3.308093 2.067046 4.951133 12.111012 43 H 4.152172 2.771946 2.082400 5.052845 12.335071 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610773 1.516144 0.000000 15 C 4.745273 4.148150 2.689212 1.559069 0.000000 16 C 5.149742 5.060947 3.900204 2.590422 1.483216 17 C 5.901260 5.761790 4.990851 3.821352 2.454761 18 C 6.482978 5.909528 5.304304 4.364450 2.818431 19 C 5.934551 4.986826 4.492689 3.866261 2.424448 20 C 4.979179 3.930345 3.169305 2.667260 1.473139 21 C 5.513114 4.808528 2.595698 1.470995 1.576550 22 C 6.628352 6.181037 3.869446 2.619280 2.688815 23 C 8.499574 8.397463 6.063948 4.791380 4.901581 24 C 8.811912 8.385908 6.018199 4.834593 4.749607 25 C 10.215440 9.658281 7.290322 6.184934 5.985372 26 C 11.294864 10.883301 8.485602 7.339861 7.199711 27 C 12.588260 12.073451 9.681023 8.584637 8.373864 28 C 12.909648 12.179293 9.843988 8.843322 8.524150 29 C 11.984775 11.104900 8.840764 7.917760 7.532716 30 C 10.620410 9.802209 7.516784 6.550386 6.205278 31 C 14.307137 13.515001 11.199306 10.235783 9.880944 32 H 1.080485 3.134299 4.463472 4.898273 5.531668 33 H 3.148315 1.079842 2.883101 4.049066 4.420983 34 H 5.199409 5.468776 4.173130 2.767750 2.221615 35 H 7.550240 6.961065 6.335666 5.358982 3.802494 36 H 5.990908 4.920183 2.755597 2.180561 2.208130 37 H 9.262751 9.314584 7.004134 5.731684 5.879488 38 H 11.217447 11.002291 8.604353 7.405403 7.370736 39 H 13.435941 13.014313 10.604697 9.483067 9.309770 40 H 12.417733 11.380705 9.210562 8.390062 7.932031 41 H 9.948848 8.986759 6.786740 5.913600 5.501479 42 H 4.146601 2.668468 1.085590 2.172690 2.892509 43 H 3.888875 3.185797 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641399 3.734861 4.061696 3.635576 2.647832 22 C 3.126717 4.172560 4.688122 4.609441 3.885941 23 C 4.788991 5.656718 6.388811 6.668655 6.161775 24 C 4.881491 5.633267 6.062121 6.221290 5.788948 25 C 6.133639 6.713271 6.954208 7.133637 6.847716 26 C 7.192584 7.748923 8.099930 8.398798 8.144077 27 C 8.398829 8.854516 9.072112 9.367182 9.201496 28 C 8.691135 9.058919 9.053550 9.246719 9.154668 29 C 7.844226 8.196861 8.049518 8.119117 8.028244 30 C 6.538542 6.990604 6.940226 6.985889 6.796418 31 C 10.052805 10.349803 10.260905 10.456565 10.431950 32 H 5.707292 6.396437 7.105495 6.703236 5.843652 33 H 5.499256 6.099113 5.993763 4.899135 3.900063 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376973 3.700230 2.720748 37 H 5.620607 6.437070 7.257042 7.639045 7.172960 38 H 7.233081 7.853343 8.387098 8.761783 8.454763 39 H 9.252427 9.703003 9.991532 10.350784 10.192347 40 H 8.343305 8.615864 8.290945 8.269729 8.245818 41 H 5.998747 6.436717 6.242720 6.143819 5.941560 42 H 4.295640 5.226573 5.241830 4.225632 2.928674 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477073 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101416 4.727600 3.027535 2.508233 1.398955 27 C 7.280591 5.975322 4.409816 3.777439 2.419830 28 C 7.444234 6.306778 5.214920 4.270555 2.796157 29 C 6.472919 5.509852 4.953684 3.761356 2.419431 30 C 5.114800 4.125742 3.772322 2.483433 1.398198 31 C 8.819985 7.723163 6.625724 5.704825 4.230439 32 H 6.346464 7.349427 9.047313 9.483744 10.918716 33 H 5.014465 6.460422 8.787085 8.611538 9.788025 34 H 2.965859 3.099619 4.347835 4.738498 6.080116 35 H 4.882072 5.318206 6.780148 6.366887 7.077226 36 H 1.084846 2.122314 4.471729 3.899890 4.927742 37 H 4.931526 3.482425 1.079472 2.207470 2.944399 38 H 6.306627 4.853565 2.728395 2.737250 2.159562 39 H 8.227487 6.870786 5.070039 4.651817 3.402507 40 H 6.926190 6.141515 5.894711 4.628747 3.402129 41 H 4.449043 3.719565 4.034852 2.670157 2.141784 42 H 2.762320 4.151344 6.480836 6.206920 7.346635 43 H 3.051539 4.062905 6.029324 6.066406 7.330795 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931968 13.254924 13.654642 12.787387 11.411859 33 H 11.073923 12.193841 12.177032 11.026359 9.779135 34 H 6.997276 8.275436 8.737801 8.029863 6.705392 35 H 8.162196 9.020758 8.931250 7.955673 6.972052 36 H 6.257545 7.314504 7.289802 6.190113 4.902527 37 H 2.915357 4.251228 5.292353 5.314220 4.314686 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864863 3.392170 2.145581 1.082616 42 H 8.624296 9.729909 9.737924 8.632015 7.368910 43 H 8.451725 9.652857 9.877463 8.943581 7.634894 31 32 33 34 35 31 C 0.000000 32 H 15.066863 0.000000 33 H 13.464044 4.163096 0.000000 34 H 10.130229 5.620927 6.059289 0.000000 35 H 10.053557 8.144767 6.989123 4.186854 0.000000 36 H 8.603527 6.919804 4.897450 3.974543 5.127157 37 H 6.632542 9.730290 9.760058 5.053162 7.592934 38 H 4.580539 11.775566 11.293608 6.878111 8.504396 39 H 2.671745 14.059967 13.175697 9.049568 9.917764 40 H 2.673083 13.269101 11.201545 8.647716 8.139533 41 H 4.596757 10.792079 8.889445 6.311440 6.321898 42 H 11.039117 5.196736 2.577365 4.781786 6.217930 43 H 11.230204 4.791362 3.556569 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621694 2.248057 0.000000 39 H 8.318549 4.700133 2.453235 0.000000 40 H 6.499467 6.335954 4.949131 4.294179 0.000000 41 H 4.083177 4.785239 4.287364 4.948672 2.478735 42 H 2.504245 7.485121 8.874349 10.706372 8.879251 43 H 3.185299 6.905714 8.515411 10.535968 9.359320 41 42 43 41 H 0.000000 42 H 6.531376 0.000000 43 H 6.982184 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185744 0.0636833 0.0615257 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3575105229 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000014 0.000011 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2673. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2673. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2860 2680. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 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 -0.000000779 0.000000155 -0.000000264 2 9 0.000000363 0.000001398 -0.000000234 3 9 0.000001053 -0.000000214 0.000000308 4 8 -0.000000486 -0.000000113 -0.000000099 5 1 -0.000000471 -0.000000139 -0.000000111 6 7 0.000000401 -0.000000489 0.000000125 7 7 -0.000000133 -0.000000315 0.000000026 8 7 0.000000148 -0.000000624 0.000000199 9 7 -0.000000123 -0.000000104 -0.000000081 10 7 -0.000000091 0.000000012 -0.000000061 11 6 -0.000000028 -0.000000368 0.000000116 12 6 0.000000453 -0.000000659 0.000000391 13 6 0.000000054 -0.000000714 0.000000179 14 6 -0.000000040 -0.000000166 0.000000071 15 6 0.000000290 -0.000000052 0.000000028 16 6 0.000000087 0.000000653 -0.000000139 17 6 0.000000620 0.000001084 -0.000000067 18 6 0.000000884 0.000000759 0.000000100 19 6 0.000000892 0.000000643 0.000000169 20 6 0.000000864 -0.000000009 0.000000296 21 6 0.000000074 -0.000000286 0.000000135 22 6 -0.000000260 -0.000000053 -0.000000058 23 6 -0.000000859 0.000000142 -0.000000310 24 6 -0.000000477 0.000000076 -0.000000151 25 6 -0.000000399 0.000000057 -0.000000129 26 6 -0.000000793 0.000000153 -0.000000236 27 6 -0.000000678 0.000000248 -0.000000223 28 6 -0.000000252 0.000000047 -0.000000043 29 6 0.000000089 -0.000000139 0.000000113 30 6 0.000000048 -0.000000060 0.000000046 31 6 -0.000000159 0.000000014 -0.000000103 32 1 -0.000000184 -0.000000151 -0.000000028 33 1 0.000000807 -0.000000785 0.000000423 34 1 -0.000000169 0.000000689 -0.000000217 35 1 0.000001209 0.000001120 0.000000027 36 1 0.000000305 -0.000000455 0.000000185 37 1 -0.000001173 0.000000291 -0.000000404 38 1 -0.000001096 0.000000276 -0.000000401 39 1 -0.000000953 0.000000275 -0.000000364 40 1 0.000000450 -0.000000223 0.000000168 41 1 0.000000306 -0.000000203 0.000000128 42 1 0.000000409 -0.000000823 0.000000323 43 1 -0.000000204 -0.000000950 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001398 RMS 0.000000459 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 0.000000049 Search for a local minimum. Step number 130 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -3.82D-11 DEPred=-2.51D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-5.86899563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56931 0.43069 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 -0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 0.00000 0.00000 2.74604 R13 2.45404 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0.00000 -0.00087 D109 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D110 3.14110 0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 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 0.000006 0.000004 NO Predicted change in Energy=-8.183152D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681359 5.296130 7.291135 2 9 0 -1.137519 7.905115 3.756160 3 9 0 3.818415 9.714325 3.895178 4 8 0 3.133364 5.687214 4.876680 5 1 0 3.391106 5.429054 3.965697 6 7 0 5.358893 7.366241 0.981247 7 7 0 4.540767 5.973076 2.545027 8 7 0 5.011675 7.104829 3.122674 9 7 0 2.004551 7.550144 8.468185 10 7 0 -0.402286 9.353921 15.460015 11 6 0 4.769111 6.181532 1.262299 12 6 0 5.489073 7.920760 2.171436 13 6 0 4.924411 7.275492 4.563117 14 6 0 3.515671 7.001710 5.052185 15 6 0 2.372632 8.051843 4.905985 16 6 0 1.032760 7.532481 4.538649 17 6 0 0.076667 8.366425 4.096396 18 6 0 0.271889 9.799058 4.214844 19 6 0 1.548715 10.216445 4.189319 20 6 0 2.586032 9.405641 4.365770 21 6 0 3.013407 7.630594 6.283470 22 6 0 2.262694 6.939582 7.351493 23 6 0 1.047630 5.495998 8.873040 24 6 0 1.313246 6.747711 9.348474 25 6 0 0.937734 7.291087 10.666801 26 6 0 0.270613 6.511138 11.617435 27 6 0 -0.076259 7.036718 12.849160 28 6 0 0.242462 8.363436 13.153799 29 6 0 0.909580 9.151828 12.212925 30 6 0 1.251681 8.616381 10.983014 31 6 0 -0.114423 8.912076 14.430040 32 1 0 4.500524 5.453293 0.510650 33 1 0 5.907970 8.892195 2.387995 34 1 0 0.829445 6.475526 4.642603 35 1 0 -0.577586 10.416313 4.500449 36 1 0 3.614141 8.436770 6.691012 37 1 0 0.524746 4.685893 9.358408 38 1 0 0.018176 5.479746 11.399717 39 1 0 -0.592826 6.424903 13.579560 40 1 0 1.156349 10.180392 12.449665 41 1 0 1.768310 9.220306 10.247878 42 1 0 5.254275 8.281065 4.805021 43 1 0 5.585824 6.551612 5.046393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220051 0.000000 3 F 5.968248 5.277675 0.000000 4 O 2.844443 4.941163 4.201222 0.000000 5 H 3.741583 5.165581 4.307100 0.981309 0.000000 6 N 7.591067 7.084765 4.046920 4.790252 4.065934 7 N 5.582116 6.119032 4.042480 2.738450 1.906826 8 N 5.633690 6.233326 2.971548 2.935000 2.478942 9 N 2.563294 5.674662 5.374586 4.200432 5.166619 10 N 9.356165 11.816083 12.316236 11.745319 12.724533 11 C 6.831180 6.639153 4.507382 3.997971 3.126257 12 C 6.899180 6.813466 2.996541 4.225688 3.718795 13 C 4.677323 6.147732 2.759941 2.414291 2.473311 14 C 3.359554 4.914062 2.964557 1.380167 1.915521 15 C 3.709549 3.696591 2.424019 2.484158 2.966556 16 C 3.605292 2.336933 3.596439 2.816347 3.211616 17 C 4.712548 1.342690 3.982211 4.138890 4.430659 18 C 5.632631 2.404963 3.561912 5.053051 5.374805 19 C 5.817934 3.570116 2.343115 4.847423 5.134542 20 C 5.124868 4.060547 1.354810 3.793059 4.076940 21 C 2.870447 4.867530 3.270154 2.402118 3.218929 22 C 1.744284 5.041838 4.697402 2.907093 3.875387 23 C 1.715803 6.063100 7.088769 4.511955 5.438600 24 C 2.544649 6.214484 6.694409 4.943119 5.918669 25 C 3.990983 7.241592 7.747599 6.396772 7.375025 26 C 4.709917 8.107136 9.081881 7.369665 8.334115 27 C 6.083626 9.195816 10.124814 8.699613 9.670735 28 C 6.771234 9.509470 10.016707 9.166797 10.146219 29 C 6.299687 8.789868 8.829646 8.412446 9.382632 30 C 4.983839 7.644710 7.617810 7.029087 7.998683 31 C 8.201455 10.769978 11.273604 10.593136 11.572495 32 H 7.344888 6.952144 5.484222 4.581056 3.628877 33 H 7.405181 7.244662 2.704392 4.915679 4.562575 34 H 3.021830 2.588137 4.470169 2.446277 2.848756 35 H 6.253562 2.678359 4.492657 6.023045 6.396032 36 H 3.736230 5.610195 3.080676 3.329115 4.064904 37 H 2.446172 6.671709 8.122824 5.281421 6.152206 38 H 4.436252 8.101976 9.417621 7.231697 8.163570 39 H 6.781617 9.949216 11.138519 9.495725 10.454175 40 H 7.123347 9.274468 8.971236 9.024817 9.977327 41 H 4.914168 7.232978 6.693563 6.572356 7.514842 42 H 5.277910 6.488181 2.223453 3.351337 3.508537 43 H 4.675462 6.978540 3.801550 2.605867 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206075 6.633501 6.149438 0.000000 10 N 15.709130 14.235898 13.659406 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439641 12 C 1.319465 2.198255 1.341084 7.206129 14.606450 13 C 3.609266 2.432316 1.453140 4.883705 12.305932 14 C 4.483624 2.897370 2.443701 3.775356 11.366890 15 C 4.979094 3.820498 3.322888 3.616138 10.990137 16 C 5.603407 4.325782 4.244954 4.047955 11.164821 17 C 6.213407 5.297457 5.185949 4.847225 11.416496 18 C 6.500182 5.970741 5.560331 5.113769 11.274153 19 C 5.738715 5.446306 4.776189 5.062177 11.470786 20 C 4.827308 4.349551 3.566898 4.539911 11.489778 21 C 5.803857 4.365335 3.776259 2.407746 9.942122 22 C 7.095669 5.406096 5.046495 1.298624 8.870134 23 C 9.185052 7.243850 7.167196 2.301982 7.770075 24 C 9.314522 7.569931 7.250276 1.377211 6.861946 25 C 10.647171 8.982328 8.575869 2.457462 5.387563 26 C 11.821602 10.041529 9.746337 3.742172 4.826969 27 C 13.057443 11.341227 10.977078 4.877122 3.506036 28 C 13.241725 11.693387 11.178235 5.071625 2.591407 29 C 12.212096 10.805472 10.180867 4.217515 3.507909 30 C 10.884272 9.434234 8.843489 2.833380 4.829400 31 C 14.601946 13.098170 12.545898 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599362 16.209132 33 H 2.146849 3.227252 2.130205 7.348911 14.522749 34 H 5.891927 4.292574 4.494136 4.143761 11.261382 35 H 7.545164 7.054329 6.641086 5.534011 11.012333 36 H 6.065609 4.910970 4.057118 2.556409 9.688563 37 H 10.036437 8.012954 8.054077 3.344586 7.738183 38 H 11.858610 9.955036 9.802314 4.101965 5.627792 39 H 13.965191 12.178623 11.883568 5.842833 3.485909 40 H 12.534171 11.280853 10.550611 4.846632 3.489212 41 H 10.109416 8.807095 8.109450 2.452052 5.647629 42 H 3.933077 3.308094 2.067046 4.951133 12.111011 43 H 4.152172 2.771945 2.082400 5.052845 12.335069 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610773 1.516144 0.000000 15 C 4.745274 4.148150 2.689212 1.559068 0.000000 16 C 5.149743 5.060947 3.900204 2.590422 1.483216 17 C 5.901262 5.761790 4.990851 3.821352 2.454761 18 C 6.482979 5.909528 5.304304 4.364450 2.818431 19 C 5.934553 4.986827 4.492689 3.866261 2.424448 20 C 4.979181 3.930345 3.169305 2.667260 1.473139 21 C 5.513114 4.808527 2.595698 1.470995 1.576550 22 C 6.628352 6.181037 3.869446 2.619280 2.688815 23 C 8.499573 8.397462 6.063948 4.791380 4.901581 24 C 8.811912 8.385908 6.018198 4.834593 4.749608 25 C 10.215440 9.658281 7.290322 6.184934 5.985372 26 C 11.294864 10.883301 8.485604 7.339861 7.199709 27 C 12.588260 12.073452 9.681024 8.584637 8.373863 28 C 12.909648 12.179293 9.843987 8.843322 8.524151 29 C 11.984775 11.104899 8.840762 7.917759 7.532719 30 C 10.620410 9.802208 7.516782 6.550385 6.205281 31 C 14.307137 13.515001 11.199305 10.235783 9.880945 32 H 1.080485 3.134299 4.463472 4.898273 5.531669 33 H 3.148315 1.079842 2.883101 4.049066 4.420982 34 H 5.199409 5.468775 4.173130 2.767750 2.221615 35 H 7.550242 6.961065 6.335666 5.358981 3.802494 36 H 5.990908 4.920183 2.755597 2.180561 2.208130 37 H 9.262750 9.314584 7.004134 5.731684 5.879488 38 H 11.217447 11.002292 8.604356 7.405404 7.370733 39 H 13.435941 13.014314 10.604699 9.483068 9.309768 40 H 12.417733 11.380704 9.210558 8.390061 7.932035 41 H 9.948848 8.986757 6.786736 5.913599 5.501484 42 H 4.146602 2.668468 1.085590 2.172690 2.892509 43 H 3.888875 3.185798 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641399 3.734861 4.061695 3.635576 2.647832 22 C 3.126717 4.172560 4.688121 4.609441 3.885941 23 C 4.788990 5.656717 6.388809 6.668653 6.161775 24 C 4.881491 5.633267 6.062120 6.221289 5.788948 25 C 6.133640 6.713271 6.954208 7.133637 6.847716 26 C 7.192581 7.748918 8.099924 8.398794 8.144075 27 C 8.398827 8.854512 9.072108 9.367179 9.201494 28 C 8.691137 9.058921 9.053551 9.246720 9.154669 29 C 7.844231 8.196868 8.049525 8.119122 8.028247 30 C 6.538548 6.990611 6.940233 6.985894 6.796422 31 C 10.052807 10.349805 10.260907 10.456566 10.431951 32 H 5.707293 6.396439 7.105497 6.703238 5.843653 33 H 5.499255 6.099112 5.993763 4.899134 3.900063 34 H 1.081341 2.107254 3.397016 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376972 3.700229 2.720748 37 H 5.620607 6.437070 7.257041 7.639044 7.172960 38 H 7.233074 7.853333 8.387087 8.761775 8.454759 39 H 9.252423 9.702996 9.991524 10.350778 10.192344 40 H 8.343313 8.615875 8.290957 8.269738 8.245823 41 H 5.998756 6.436730 6.242733 6.143830 5.941566 42 H 4.295640 5.226573 5.241830 4.225632 2.928674 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101417 4.727600 3.027535 2.508233 1.398955 27 C 7.280592 5.975322 4.409816 3.777439 2.419830 28 C 7.444234 6.306778 5.214921 4.270555 2.796157 29 C 6.472919 5.509852 4.953684 3.761356 2.419431 30 C 5.114799 4.125742 3.772322 2.483433 1.398198 31 C 8.819985 7.723163 6.625724 5.704825 4.230439 32 H 6.346464 7.349427 9.047313 9.483744 10.918716 33 H 5.014464 6.460422 8.787085 8.611537 9.788024 34 H 2.965859 3.099619 4.347836 4.738499 6.080117 35 H 4.882072 5.318205 6.780146 6.366886 7.077225 36 H 1.084846 2.122314 4.471730 3.899890 4.927742 37 H 4.931526 3.482425 1.079472 2.207470 2.944399 38 H 6.306627 4.853565 2.728395 2.737250 2.159562 39 H 8.227487 6.870786 5.070039 4.651817 3.402507 40 H 6.926189 6.141515 5.894711 4.628747 3.402129 41 H 4.449043 3.719565 4.034852 2.670157 2.141784 42 H 2.762320 4.151344 6.480836 6.206920 7.346635 43 H 3.051539 4.062905 6.029324 6.066406 7.330794 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931968 13.254924 13.654642 12.787388 11.411859 33 H 11.073924 12.193841 12.177032 11.026358 9.779134 34 H 6.997274 8.275434 8.737804 8.029869 6.705398 35 H 8.162188 9.020752 8.931251 7.955681 6.972060 36 H 6.257546 7.314505 7.289802 6.190111 4.902526 37 H 2.915357 4.251228 5.292353 5.314221 4.314686 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624297 9.729911 9.737923 8.632013 7.368907 43 H 8.451727 9.652859 9.877462 8.943576 7.634889 31 32 33 34 35 31 C 0.000000 32 H 15.066863 0.000000 33 H 13.464044 4.163096 0.000000 34 H 10.130232 5.620927 6.059288 0.000000 35 H 10.053558 8.144769 6.989123 4.186854 0.000000 36 H 8.603526 6.919804 4.897451 3.974543 5.127156 37 H 6.632542 9.730290 9.760058 5.053162 7.592932 38 H 4.580539 11.775565 11.293609 6.878105 8.504383 39 H 2.671744 14.059967 13.175698 9.049565 9.917754 40 H 2.673083 13.269102 11.201543 8.647724 8.139547 41 H 4.596757 10.792080 8.889443 6.311449 6.321914 42 H 11.039116 5.196736 2.577365 4.781786 6.217930 43 H 11.230202 4.791362 3.556570 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621696 2.248057 0.000000 39 H 8.318550 4.700133 2.453235 0.000000 40 H 6.499465 6.335954 4.949131 4.294179 0.000000 41 H 4.083174 4.785239 4.287364 4.948672 2.478735 42 H 2.504246 7.485121 8.874353 10.706375 8.879247 43 H 3.185299 6.905714 8.515417 10.535972 9.359312 41 42 43 41 H 0.000000 42 H 6.531371 0.000000 43 H 6.982176 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185743 0.0636833 0.0615257 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3574896536 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000006 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2515. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2233 2148. 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 3324 1223. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000782 0.000000152 -0.000000256 2 9 0.000000360 0.000001406 -0.000000236 3 9 0.000000999 -0.000000240 0.000000329 4 8 -0.000000472 -0.000000113 -0.000000112 5 1 -0.000000481 -0.000000141 -0.000000116 6 7 0.000000407 -0.000000481 0.000000170 7 7 -0.000000157 -0.000000322 0.000000034 8 7 0.000000152 -0.000000612 0.000000172 9 7 -0.000000120 -0.000000111 -0.000000065 10 7 -0.000000087 -0.000000003 -0.000000102 11 6 -0.000000040 -0.000000369 0.000000108 12 6 0.000000481 -0.000000643 0.000000382 13 6 0.000000070 -0.000000701 0.000000177 14 6 -0.000000052 -0.000000210 0.000000069 15 6 0.000000299 0.000000041 0.000000033 16 6 0.000000138 0.000000634 -0.000000111 17 6 0.000000564 0.000001019 -0.000000075 18 6 0.000000894 0.000000815 0.000000077 19 6 0.000000996 0.000000584 0.000000189 20 6 0.000000860 0.000000013 0.000000256 21 6 0.000000069 -0.000000253 0.000000111 22 6 -0.000000251 -0.000000058 -0.000000067 23 6 -0.000000862 0.000000157 -0.000000298 24 6 -0.000000486 0.000000062 -0.000000130 25 6 -0.000000403 0.000000045 -0.000000125 26 6 -0.000000733 0.000000160 -0.000000272 27 6 -0.000000670 0.000000090 -0.000000258 28 6 -0.000000236 0.000000015 -0.000000127 29 6 0.000000122 -0.000000055 -0.000000017 30 6 0.000000017 -0.000000094 0.000000005 31 6 -0.000000225 0.000000121 0.000000154 32 1 -0.000000193 -0.000000157 -0.000000029 33 1 0.000000807 -0.000000797 0.000000423 34 1 -0.000000179 0.000000689 -0.000000214 35 1 0.000001175 0.000001134 0.000000036 36 1 0.000000299 -0.000000464 0.000000190 37 1 -0.000001172 0.000000301 -0.000000408 38 1 -0.000001058 0.000000277 -0.000000373 39 1 -0.000000929 0.000000261 -0.000000314 40 1 0.000000409 -0.000000181 0.000000176 41 1 0.000000265 -0.000000189 0.000000124 42 1 0.000000404 -0.000000830 0.000000317 43 1 -0.000000201 -0.000000953 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001406 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000023 Search for a local minimum. Step number 131 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 2.64D-11 DEPred=-8.18D-12 R=-3.22D+00 Trust test=-3.22D+00 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-6.27974231D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 -0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 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0.00000 2.09413 A7 2.28238 0.00000 0.00000 -0.00000 -0.00000 2.28237 A8 1.95571 0.00000 0.00000 -0.00000 -0.00000 1.95571 A9 1.99955 -0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A11 2.12562 0.00000 0.00000 0.00000 0.00000 2.12562 A12 1.92730 -0.00000 0.00000 -0.00000 -0.00000 1.92730 A13 2.21085 -0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 -0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 0.00000 0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 -0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A22 2.01142 0.00000 0.00000 -0.00000 -0.00000 2.01142 A23 2.00318 0.00000 0.00000 -0.00000 -0.00000 2.00318 A24 2.12862 -0.00000 0.00000 0.00000 0.00000 2.12862 A25 2.10606 0.00000 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3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D98 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D99 3.13838 0.00000 0.00000 -0.00000 -0.00000 3.13838 D100 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D101 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D103 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D104 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D105 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D108 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D110 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 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 0.000017 0.000004 NO Predicted change in Energy=-3.253648D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681357 5.296128 7.291135 2 9 0 -1.137516 7.905131 3.756161 3 9 0 3.818426 9.714324 3.895187 4 8 0 3.133358 5.687213 4.876678 5 1 0 3.391098 5.429053 3.965694 6 7 0 5.358890 7.366240 0.981246 7 7 0 4.540759 5.973075 2.545023 8 7 0 5.011674 7.104823 3.122673 9 7 0 2.004552 7.550142 8.468185 10 7 0 -0.402295 9.353924 15.460011 11 6 0 4.769102 6.181533 1.262296 12 6 0 5.489074 7.920755 2.171437 13 6 0 4.924412 7.275483 4.563116 14 6 0 3.515671 7.001707 5.052185 15 6 0 2.372635 8.051845 4.905988 16 6 0 1.032762 7.532489 4.538651 17 6 0 0.076672 8.366436 4.096398 18 6 0 0.271899 9.799068 4.214847 19 6 0 1.548726 10.216451 4.189325 20 6 0 2.586041 9.405643 4.365775 21 6 0 3.013410 7.630591 6.283471 22 6 0 2.262695 6.939579 7.351494 23 6 0 1.047628 5.495997 8.873039 24 6 0 1.313246 6.747709 9.348474 25 6 0 0.937733 7.291086 10.666800 26 6 0 0.270639 6.511128 11.617446 27 6 0 -0.076235 7.036708 12.849170 28 6 0 0.242457 8.363436 13.153797 29 6 0 0.909550 9.151837 12.212912 30 6 0 1.251653 8.616389 10.983002 31 6 0 -0.114430 8.912078 14.430037 32 1 0 4.500511 5.453298 0.510644 33 1 0 5.907977 8.892187 2.387998 34 1 0 0.829442 6.475534 4.642604 35 1 0 -0.577574 10.416326 4.500451 36 1 0 3.614147 8.436764 6.691014 37 1 0 0.524741 4.685893 9.358406 38 1 0 0.018226 5.479728 11.399738 39 1 0 -0.592781 6.424886 13.579579 40 1 0 1.156298 10.180408 12.449643 41 1 0 1.768263 9.220321 10.247857 42 1 0 5.254281 8.281054 4.805023 43 1 0 5.585821 6.551599 5.046390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220055 0.000000 3 F 5.968248 5.277676 0.000000 4 O 2.844443 4.941162 4.201222 0.000000 5 H 3.741582 5.165579 4.307102 0.981309 0.000000 6 N 7.591068 7.084761 4.046922 4.790252 4.065935 7 N 5.582116 6.119028 4.042481 2.738451 1.906827 8 N 5.633690 6.233324 2.971550 2.935000 2.478943 9 N 2.563294 5.674661 5.374583 4.200432 5.166619 10 N 9.356166 11.816076 12.316230 11.745320 12.724533 11 C 6.831180 6.639148 4.507384 3.997971 3.126258 12 C 6.899180 6.813464 2.996543 4.225688 3.718796 13 C 4.677321 6.147731 2.759942 2.414291 2.473311 14 C 3.359554 4.914062 2.964557 1.380167 1.915521 15 C 3.709551 3.696591 2.424019 2.484159 2.966556 16 C 3.605295 2.336933 3.596440 2.816347 3.211615 17 C 4.712553 1.342690 3.982211 4.138889 4.430657 18 C 5.632636 2.404962 3.561912 5.053051 5.374803 19 C 5.817937 3.570116 2.343115 4.847423 5.134542 20 C 5.124870 4.060547 1.354810 3.793059 4.076941 21 C 2.870447 4.867531 3.270152 2.402118 3.218929 22 C 1.744284 5.041839 4.697400 2.907092 3.875386 23 C 1.715803 6.063104 7.088767 4.511955 5.438600 24 C 2.544649 6.214485 6.694406 4.943118 5.918669 25 C 3.990983 7.241592 7.747595 6.396772 7.375025 26 C 4.709916 8.107154 9.081880 7.369664 8.334114 27 C 6.083626 9.195830 10.124812 8.699612 9.670734 28 C 6.771234 9.509465 10.016702 9.166797 10.146220 29 C 6.299687 8.789846 8.829638 8.412447 9.382633 30 C 4.983839 7.644687 7.617802 7.029088 7.998684 31 C 8.201455 10.769972 11.273599 10.593137 11.572496 32 H 7.344889 6.952137 5.484224 4.581056 3.628878 33 H 7.405181 7.244661 2.704395 4.915679 4.562576 34 H 3.021832 2.588137 4.470170 2.446276 2.848756 35 H 6.253568 2.678359 4.492657 6.023045 6.396031 36 H 3.736230 5.610196 3.080672 3.329115 4.064904 37 H 2.446172 6.671712 8.122823 5.281421 6.152206 38 H 4.436252 8.102012 9.417623 7.231695 8.163568 39 H 6.781617 9.949241 11.138519 9.495723 10.454174 40 H 7.123347 9.274432 8.971225 9.024819 9.977329 41 H 4.914168 7.232938 6.693551 6.572359 7.514844 42 H 5.277909 6.488181 2.223453 3.351337 3.508537 43 H 4.675460 6.978539 3.801550 2.605867 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633501 6.149438 0.000000 10 N 15.709130 14.235900 13.659407 7.611319 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439641 12 C 1.319465 2.198255 1.341084 7.206128 14.606451 13 C 3.609266 2.432316 1.453140 4.883705 12.305935 14 C 4.483624 2.897370 2.443701 3.775356 11.366891 15 C 4.979093 3.820498 3.322888 3.616136 10.990134 16 C 5.603406 4.325780 4.244954 4.047953 11.164816 17 C 6.213404 5.297454 5.185947 4.847224 11.416490 18 C 6.500177 5.970737 5.560329 5.113769 11.274147 19 C 5.738712 5.446304 4.776188 5.062176 11.470780 20 C 4.827307 4.349550 3.566899 4.539909 11.489773 21 C 5.803856 4.365335 3.776259 2.407746 9.942123 22 C 7.095669 5.406095 5.046495 1.298624 8.870134 23 C 9.185052 7.243850 7.167196 2.301982 7.770075 24 C 9.314522 7.569931 7.250276 1.377211 6.861947 25 C 10.647170 8.982328 8.575870 2.457463 5.387564 26 C 11.821601 10.041528 9.746335 3.742171 4.826969 27 C 13.057442 11.341226 10.977076 4.877122 3.506036 28 C 13.241725 11.693387 11.178237 5.071625 2.591408 29 C 12.212096 10.805475 10.180870 4.217515 3.507909 30 C 10.884272 9.434236 8.843492 2.833380 4.829401 31 C 14.601946 13.098171 12.545900 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599362 16.209132 33 H 2.146849 3.227252 2.130206 7.348911 14.522750 34 H 5.891926 4.292573 4.494136 4.143758 11.261376 35 H 7.545159 7.054326 6.641085 5.534013 11.012328 36 H 6.065608 4.910969 4.057118 2.556410 9.688565 37 H 10.036437 8.012954 8.054077 3.344586 7.738183 38 H 11.858608 9.955033 9.802309 4.101964 5.627792 39 H 13.965190 12.178621 11.883565 5.842832 3.485910 40 H 12.534171 11.280857 10.550617 4.846632 3.489212 41 H 10.109416 8.807099 8.109457 2.452053 5.647629 42 H 3.933077 3.308093 2.067046 4.951134 12.111014 43 H 4.152172 2.771946 2.082400 5.052846 12.335074 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075173 3.610773 1.516144 0.000000 15 C 4.745273 4.148150 2.689212 1.559069 0.000000 16 C 5.149740 5.060946 3.900204 2.590422 1.483215 17 C 5.901257 5.761788 4.990850 3.821352 2.454760 18 C 6.482974 5.909526 5.304305 4.364450 2.818431 19 C 5.934550 4.986826 4.492690 3.866262 2.424449 20 C 4.979179 3.930345 3.169306 2.667261 1.473139 21 C 5.513114 4.808527 2.595698 1.470995 1.576550 22 C 6.628352 6.181037 3.869447 2.619280 2.688814 23 C 8.499574 8.397462 6.063947 4.791380 4.901582 24 C 8.811912 8.385908 6.018199 4.834593 4.749607 25 C 10.215440 9.658281 7.290323 6.184934 5.985371 26 C 11.294863 10.883299 8.485600 7.339860 7.199713 27 C 12.588259 12.073450 9.681021 8.584637 8.373865 28 C 12.909648 12.179293 9.843990 8.843322 8.524148 29 C 11.984775 11.104901 8.840768 7.917760 7.532711 30 C 10.620410 9.802210 7.516789 6.550386 6.205273 31 C 14.307138 13.515002 11.199308 10.235783 9.880942 32 H 1.080485 3.134299 4.463472 4.898273 5.531668 33 H 3.148315 1.079842 2.883101 4.049066 4.420983 34 H 5.199408 5.468775 4.173130 2.767750 2.221615 35 H 7.550236 6.961063 6.335666 5.358982 3.802494 36 H 5.990907 4.920183 2.755597 2.180561 2.208130 37 H 9.262751 9.314584 7.004134 5.731684 5.879488 38 H 11.217446 11.002288 8.604347 7.405401 7.370741 39 H 13.435940 13.014311 10.604694 9.483066 9.309773 40 H 12.417733 11.380708 9.210568 8.390063 7.932023 41 H 9.948848 8.986761 6.786748 5.913602 5.501470 42 H 4.146601 2.668468 1.085590 2.172690 2.892510 43 H 3.888875 3.185798 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450716 0.000000 19 C 2.755341 2.366037 1.343558 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641399 3.734861 4.061697 3.635577 2.647831 22 C 3.126717 4.172561 4.688123 4.609442 3.885941 23 C 4.788992 5.656721 6.388813 6.668656 6.161775 24 C 4.881491 5.633268 6.062122 6.221290 5.788947 25 C 6.133638 6.713270 6.954208 7.133636 6.847714 26 C 7.192589 7.748933 8.099939 8.398804 8.144079 27 C 8.398833 8.854523 9.072120 9.367187 9.201497 28 C 8.691133 9.058917 9.053548 9.246716 9.154665 29 C 7.844217 8.196849 8.049505 8.119107 8.028237 30 C 6.538533 6.990592 6.940214 6.985879 6.796411 31 C 10.052803 10.349800 10.260902 10.456561 10.431947 32 H 5.707290 6.396433 7.105491 6.703234 5.843651 33 H 5.499256 6.099111 5.993762 4.899135 3.900064 34 H 1.081341 2.107253 3.397015 3.836313 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376974 3.700230 2.720747 37 H 5.620608 6.437073 7.257044 7.639046 7.172960 38 H 7.233093 7.853362 8.387116 8.761795 8.454769 39 H 9.252435 9.703016 9.991545 10.350792 10.192350 40 H 8.343292 8.615845 8.290925 8.269713 8.245807 41 H 5.998731 6.436696 6.242697 6.143801 5.941548 42 H 4.295640 5.226573 5.241831 4.225633 2.928675 43 H 4.685114 5.877656 6.282936 5.519406 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101416 4.727600 3.027535 2.508233 1.398955 27 C 7.280591 5.975322 4.409816 3.777439 2.419830 28 C 7.444234 6.306778 5.214920 4.270555 2.796157 29 C 6.472919 5.509852 4.953683 3.761356 2.419431 30 C 5.114800 4.125742 3.772322 2.483433 1.398198 31 C 8.819985 7.723164 6.625724 5.704825 4.230439 32 H 6.346464 7.349427 9.047313 9.483744 10.918716 33 H 5.014464 6.460422 8.787085 8.611537 9.788024 34 H 2.965858 3.099618 4.347836 4.738498 6.080114 35 H 4.882074 5.318208 6.780151 6.366889 7.077227 36 H 1.084846 2.122315 4.471729 3.899891 4.927742 37 H 4.931526 3.482425 1.079472 2.207470 2.944399 38 H 6.306626 4.853565 2.728395 2.737250 2.159562 39 H 8.227486 6.870786 5.070039 4.651817 3.402507 40 H 6.926190 6.141516 5.894710 4.628747 3.402129 41 H 4.449044 3.719565 4.034852 2.670157 2.141784 42 H 2.762320 4.151344 6.480836 6.206920 7.346636 43 H 3.051539 4.062905 6.029323 6.066406 7.330796 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418753 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254924 13.654642 12.787387 11.411858 33 H 11.073921 12.193839 12.177032 11.026360 9.779137 34 H 6.997281 8.275439 8.737799 8.029855 6.705383 35 H 8.162209 9.020768 8.931248 7.955659 6.972038 36 H 6.257543 7.314503 7.289803 6.190115 4.902530 37 H 2.915358 4.251228 5.292353 5.314220 4.314685 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400153 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864863 3.392170 2.145581 1.082616 42 H 8.624293 9.729907 9.737925 8.632020 7.368915 43 H 8.451720 9.652854 9.877466 8.943589 7.634902 31 32 33 34 35 31 C 0.000000 32 H 15.066862 0.000000 33 H 13.464045 4.163096 0.000000 34 H 10.130226 5.620926 6.059289 0.000000 35 H 10.053554 8.144762 6.989122 4.186854 0.000000 36 H 8.603528 6.919804 4.897450 3.974543 5.127159 37 H 6.632542 9.730291 9.760058 5.053162 7.592937 38 H 4.580539 11.775566 11.293605 6.878122 8.504419 39 H 2.671745 14.059967 13.175694 9.049575 9.917781 40 H 2.673083 13.269100 11.201548 8.647704 8.139509 41 H 4.596757 10.792078 8.889448 6.311426 6.321871 42 H 11.039119 5.196735 2.577365 4.781786 6.217932 43 H 11.230208 4.791362 3.556570 4.774094 7.295314 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621691 2.248058 0.000000 39 H 8.318547 4.700133 2.453235 0.000000 40 H 6.499471 6.335953 4.949132 4.294179 0.000000 41 H 4.083183 4.785238 4.287364 4.948672 2.478735 42 H 2.504246 7.485121 8.874343 10.706369 8.879258 43 H 3.185300 6.905713 8.515401 10.535962 9.359332 41 42 43 41 H 0.000000 42 H 6.531385 0.000000 43 H 6.982198 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185745 0.0636833 0.0615257 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3575339358 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000016 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2104 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3286 1791. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000789 0.000000094 -0.000000226 2 9 0.000000386 0.000001417 -0.000000238 3 9 0.000000977 -0.000000297 0.000000330 4 8 -0.000000440 -0.000000154 -0.000000240 5 1 -0.000000507 -0.000000096 -0.000000032 6 7 0.000000439 -0.000000480 0.000000253 7 7 -0.000000162 -0.000000381 -0.000000020 8 7 0.000000158 -0.000000546 0.000000266 9 7 -0.000000124 -0.000000067 -0.000000035 10 7 -0.000000142 0.000000075 0.000000143 11 6 -0.000000049 -0.000000403 0.000000114 12 6 0.000000438 -0.000000606 0.000000245 13 6 0.000000068 -0.000000693 0.000000158 14 6 -0.000000114 -0.000000168 0.000000101 15 6 0.000000408 0.000000061 0.000000028 16 6 0.000000177 0.000000640 -0.000000092 17 6 0.000000394 0.000000842 -0.000000096 18 6 0.000001015 0.000001003 0.000000066 19 6 0.000001140 0.000000440 0.000000202 20 6 0.000000763 0.000000113 0.000000211 21 6 0.000000080 -0.000000219 0.000000080 22 6 -0.000000251 -0.000000059 -0.000000064 23 6 -0.000000855 0.000000173 -0.000000349 24 6 -0.000000494 0.000000013 -0.000000132 25 6 -0.000000400 0.000000052 -0.000000135 26 6 -0.000000812 0.000000188 -0.000000233 27 6 -0.000000684 0.000000445 -0.000000144 28 6 -0.000000276 0.000000055 0.000000043 29 6 0.000000038 -0.000000216 0.000000276 30 6 0.000000046 -0.000000070 0.000000108 31 6 -0.000000022 -0.000000169 -0.000000618 32 1 -0.000000182 -0.000000164 -0.000000018 33 1 0.000000791 -0.000000789 0.000000456 34 1 -0.000000184 0.000000644 -0.000000230 35 1 0.000001117 0.000001141 0.000000066 36 1 0.000000292 -0.000000464 0.000000205 37 1 -0.000001168 0.000000312 -0.000000401 38 1 -0.000001128 0.000000285 -0.000000418 39 1 -0.000000957 0.000000302 -0.000000413 40 1 0.000000471 -0.000000277 0.000000161 41 1 0.000000339 -0.000000212 0.000000125 42 1 0.000000393 -0.000000804 0.000000325 43 1 -0.000000193 -0.000000962 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001417 RMS 0.000000465 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 0.000000089 Search for a local minimum. Step number 132 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 8.64D-12 DEPred=-3.25D-12 R=-2.66D+00 Trust test=-2.66D+00 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.13699009D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11599 0.88401 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 0.00000 3.29622 R2 3.24240 0.00000 -0.00000 0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 -0.00000 0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 -0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 -0.00000 0.00000 2.18665 R16 2.04182 -0.00000 -0.00000 0.00000 0.00000 2.04182 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 0.00000 2.86510 R19 2.05147 0.00000 0.00000 -0.00000 0.00000 2.05147 R20 2.06580 -0.00000 0.00000 -0.00000 -0.00000 2.06580 R21 2.94621 -0.00000 -0.00000 0.00000 -0.00000 2.94621 R22 2.77978 -0.00000 0.00000 -0.00000 0.00000 2.77978 R23 2.80287 0.00000 0.00000 -0.00000 0.00000 2.80287 R24 2.78383 -0.00000 0.00000 -0.00000 -0.00000 2.78383 R25 2.97925 0.00000 0.00000 0.00000 0.00000 2.97925 R26 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.74146 0.00000 0.00000 -0.00000 0.00000 2.74146 R29 2.53896 0.00000 -0.00000 0.00000 -0.00000 2.53896 R30 2.05640 0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51026 -0.00000 -0.00000 0.00000 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3.06492 D55 -2.47239 0.00000 0.00000 -0.00000 0.00000 -2.47239 D56 0.51500 0.00000 0.00000 -0.00000 0.00000 0.51500 D57 1.24608 -0.00000 0.00000 -0.00000 0.00000 1.24608 D58 -2.04972 -0.00000 0.00000 -0.00000 0.00000 -2.04972 D59 -0.19970 -0.00000 0.00000 -0.00000 0.00000 -0.19970 D60 -2.55695 -0.00000 0.00000 -0.00000 0.00000 -2.55695 D61 2.31914 -0.00000 0.00000 -0.00000 -0.00000 2.31914 D62 -0.03811 -0.00000 -0.00000 -0.00000 -0.00000 -0.03811 D63 3.13673 -0.00000 0.00000 -0.00000 -0.00000 3.13673 D64 -0.20039 0.00000 0.00000 -0.00000 0.00000 -0.20039 D65 -0.01837 0.00000 0.00000 -0.00000 0.00000 -0.01837 D66 2.92769 0.00000 0.00000 -0.00000 0.00000 2.92769 D67 -2.83343 0.00000 0.00000 -0.00000 0.00000 -2.83343 D68 0.50559 0.00000 0.00000 -0.00000 0.00000 0.50559 D69 0.49955 -0.00000 0.00000 0.00000 0.00000 0.49955 D70 -2.44461 -0.00000 0.00000 -0.00000 0.00000 -2.44461 D71 -0.27234 -0.00000 -0.00000 0.00000 -0.00000 -0.27234 D72 2.65769 -0.00000 -0.00000 0.00000 -0.00000 2.65769 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0.00381 D91 0.00142 0.00000 -0.00000 -0.00000 -0.00000 0.00142 D92 -3.13790 -0.00000 -0.00000 0.00000 -0.00000 -3.13790 D93 3.14055 0.00000 0.00000 -0.00000 0.00000 3.14055 D94 -0.00056 -0.00000 0.00000 -0.00000 0.00000 -0.00056 D95 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D98 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D99 3.13838 -0.00000 0.00000 -0.00000 0.00000 3.13838 D100 -0.00202 0.00000 0.00000 -0.00000 0.00000 -0.00202 D101 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D102 -3.14078 0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D103 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D104 -0.00038 0.00000 0.00000 -0.00000 0.00000 -0.00038 D105 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D106 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D107 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 D109 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D110 3.14110 0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 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 0.000086 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.780404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681359 5.296129 7.291135 2 9 0 -1.137518 7.905117 3.756159 3 9 0 3.818418 9.714326 3.895182 4 8 0 3.133363 5.687214 4.876680 5 1 0 3.391106 5.429053 3.965697 6 7 0 5.358889 7.366241 0.981247 7 7 0 4.540768 5.973075 2.545027 8 7 0 5.011675 7.104828 3.122674 9 7 0 2.004551 7.550143 8.468185 10 7 0 -0.402288 9.353922 15.460014 11 6 0 4.769109 6.181531 1.262299 12 6 0 5.489070 7.920760 2.171436 13 6 0 4.924412 7.275491 4.563117 14 6 0 3.515672 7.001710 5.052186 15 6 0 2.372632 8.051843 4.905985 16 6 0 1.032761 7.532482 4.538649 17 6 0 0.076669 8.366427 4.096395 18 6 0 0.271891 9.799060 4.214845 19 6 0 1.548717 10.216446 4.189321 20 6 0 2.586034 9.405641 4.365772 21 6 0 3.013408 7.630593 6.283470 22 6 0 2.262695 6.939581 7.351493 23 6 0 1.047630 5.495997 8.873040 24 6 0 1.313246 6.747710 9.348474 25 6 0 0.937734 7.291087 10.666801 26 6 0 0.270616 6.511137 11.617436 27 6 0 -0.076256 7.036717 12.849161 28 6 0 0.242461 8.363436 13.153799 29 6 0 0.909576 9.151829 12.212923 30 6 0 1.251677 8.616382 10.983012 31 6 0 -0.114424 8.912077 14.430040 32 1 0 4.500524 5.453293 0.510649 33 1 0 5.907966 8.892196 2.387994 34 1 0 0.829445 6.475527 4.642602 35 1 0 -0.577584 10.416315 4.500449 36 1 0 3.614142 8.436769 6.691013 37 1 0 0.524745 4.685893 9.358408 38 1 0 0.018182 5.479744 11.399720 39 1 0 -0.592821 6.424901 13.579562 40 1 0 1.156343 10.180394 12.449662 41 1 0 1.768305 9.220308 10.247875 42 1 0 5.254276 8.281063 4.805021 43 1 0 5.585824 6.551610 5.046392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220052 0.000000 3 F 5.968248 5.277676 0.000000 4 O 2.844444 4.941163 4.201222 0.000000 5 H 3.741583 5.165581 4.307102 0.981309 0.000000 6 N 7.591067 7.084760 4.046921 4.790251 4.065933 7 N 5.582116 6.119032 4.042483 2.738450 1.906826 8 N 5.633690 6.233325 2.971550 2.934999 2.478942 9 N 2.563294 5.674662 5.374584 4.200432 5.166619 10 N 9.356166 11.816083 12.316232 11.745320 12.724533 11 C 6.831179 6.639151 4.507385 3.997970 3.126256 12 C 6.899180 6.813461 2.996541 4.225687 3.718794 13 C 4.677323 6.147732 2.759941 2.414291 2.473311 14 C 3.359554 4.914062 2.964557 1.380167 1.915521 15 C 3.709550 3.696591 2.424019 2.484158 2.966557 16 C 3.605293 2.336933 3.596439 2.816347 3.211616 17 C 4.712549 1.342690 3.982211 4.138890 4.430659 18 C 5.632632 2.404962 3.561912 5.053051 5.374805 19 C 5.817935 3.570116 2.343115 4.847423 5.134543 20 C 5.124868 4.060547 1.354810 3.793059 4.076942 21 C 2.870447 4.867531 3.270153 2.402118 3.218929 22 C 1.744284 5.041839 4.697401 2.907093 3.875387 23 C 1.715803 6.063101 7.088768 4.511955 5.438600 24 C 2.544649 6.214485 6.694407 4.943119 5.918670 25 C 3.990983 7.241593 7.747596 6.396772 7.375025 26 C 4.709917 8.107139 9.081879 7.369665 8.334115 27 C 6.083626 9.195819 10.124812 8.699613 9.670735 28 C 6.771234 9.509471 10.016703 9.166797 10.146220 29 C 6.299687 8.789866 8.829642 8.412446 9.382632 30 C 4.983839 7.644708 7.617807 7.029087 7.998683 31 C 8.201455 10.769978 11.273601 10.593137 11.572496 32 H 7.344888 6.952142 5.484226 4.581055 3.628877 33 H 7.405180 7.244656 2.704390 4.915677 4.562574 34 H 3.021831 2.588137 4.470169 2.446277 2.848757 35 H 6.253563 2.678359 4.492657 6.023045 6.396033 36 H 3.736230 5.610196 3.080673 3.329115 4.064904 37 H 2.446172 6.671710 8.122823 5.281422 6.152206 38 H 4.436252 8.101981 9.417620 7.231697 8.163570 39 H 6.781617 9.949221 11.138517 9.495725 10.454176 40 H 7.123347 9.274464 8.971231 9.024818 9.977328 41 H 4.914167 7.232974 6.693558 6.572357 7.514842 42 H 5.277910 6.488180 2.223452 3.351337 3.508537 43 H 4.675463 6.978539 3.801550 2.605867 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633501 6.149438 0.000000 10 N 15.709129 14.235899 13.659406 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439641 12 C 1.319465 2.198255 1.341084 7.206128 14.606449 13 C 3.609266 2.432315 1.453140 4.883705 12.305932 14 C 4.483623 2.897371 2.443701 3.775356 11.366891 15 C 4.979092 3.820499 3.322888 3.616137 10.990137 16 C 5.603404 4.325783 4.244954 4.047955 11.164821 17 C 6.213403 5.297458 5.185948 4.847225 11.416496 18 C 6.500178 5.970742 5.560330 5.113769 11.274152 19 C 5.738713 5.446308 4.776189 5.062177 11.470784 20 C 4.827307 4.349553 3.566899 4.539910 11.489776 21 C 5.803856 4.365336 3.776259 2.407746 9.942122 22 C 7.095668 5.406096 5.046495 1.298624 8.870134 23 C 9.185051 7.243850 7.167196 2.301982 7.770075 24 C 9.314522 7.569931 7.250276 1.377211 6.861947 25 C 10.647170 8.982328 8.575869 2.457463 5.387563 26 C 11.821601 10.041530 9.746337 3.742172 4.826969 27 C 13.057442 11.341227 10.977078 4.877122 3.506036 28 C 13.241724 11.693387 11.178236 5.071625 2.591407 29 C 12.212095 10.805473 10.180867 4.217515 3.507909 30 C 10.884271 9.434235 8.843489 2.833380 4.829401 31 C 14.601945 13.098171 12.545898 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599362 16.209132 33 H 2.146849 3.227252 2.130206 7.348909 14.522747 34 H 5.891924 4.292575 4.494135 4.143761 11.261382 35 H 7.545160 7.054330 6.641086 5.534012 11.012333 36 H 6.065608 4.910970 4.057118 2.556409 9.688563 37 H 10.036436 8.012954 8.054077 3.344586 7.738184 38 H 11.858609 9.955036 9.802314 4.101965 5.627792 39 H 13.965190 12.178623 11.883568 5.842833 3.485909 40 H 12.534169 11.280854 10.550611 4.846632 3.489213 41 H 10.109414 8.807096 8.109451 2.452052 5.647629 42 H 3.933077 3.308094 2.067046 4.951133 12.111012 43 H 4.152172 2.771944 2.082400 5.052845 12.335070 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610772 1.516144 0.000000 15 C 4.745274 4.148147 2.689212 1.559069 0.000000 16 C 5.149742 5.060943 3.900204 2.590422 1.483215 17 C 5.901260 5.761786 4.990850 3.821352 2.454760 18 C 6.482978 5.909525 5.304304 4.364450 2.818431 19 C 5.934553 4.986824 4.492690 3.866262 2.424448 20 C 4.979181 3.930343 3.169306 2.667260 1.473139 21 C 5.513114 4.808526 2.595698 1.470995 1.576550 22 C 6.628352 6.181036 3.869447 2.619280 2.688815 23 C 8.499573 8.397462 6.063948 4.791380 4.901581 24 C 8.811912 8.385907 6.018199 4.834593 4.749607 25 C 10.215440 9.658280 7.290322 6.184934 5.985372 26 C 11.294864 10.883300 8.485604 7.339861 7.199710 27 C 12.588260 12.073450 9.681024 8.584637 8.373863 28 C 12.909648 12.179292 9.843988 8.843322 8.524150 29 C 11.984775 11.104898 8.840762 7.917759 7.532718 30 C 10.620409 9.802207 7.516783 6.550385 6.205280 31 C 14.307137 13.515000 11.199306 10.235783 9.880944 32 H 1.080485 3.134299 4.463472 4.898273 5.531669 33 H 3.148315 1.079842 2.883101 4.049065 4.420979 34 H 5.199408 5.468772 4.173130 2.767750 2.221615 35 H 7.550240 6.961061 6.335666 5.358982 3.802494 36 H 5.990908 4.920183 2.755597 2.180561 2.208130 37 H 9.262750 9.314583 7.004134 5.731684 5.879488 38 H 11.217447 11.002291 8.604356 7.405404 7.370734 39 H 13.435941 13.014313 10.604699 9.483068 9.309769 40 H 12.417732 11.380703 9.210559 8.390061 7.932033 41 H 9.948847 8.986756 6.786737 5.913599 5.501482 42 H 4.146602 2.668468 1.085590 2.172690 2.892509 43 H 3.888874 3.185798 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755341 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641399 3.734861 4.061696 3.635577 2.647831 22 C 3.126718 4.172561 4.688122 4.609441 3.885941 23 C 4.788991 5.656718 6.388810 6.668654 6.161774 24 C 4.881492 5.633267 6.062121 6.221289 5.788947 25 C 6.133640 6.713271 6.954208 7.133636 6.847715 26 C 7.192582 7.748920 8.099926 8.398795 8.144074 27 C 8.398828 8.854514 9.072109 9.367179 9.201494 28 C 8.691137 9.058921 9.053551 9.246719 9.154667 29 C 7.844230 8.196866 8.049522 8.119119 8.028245 30 C 6.538546 6.990609 6.940231 6.985892 6.796419 31 C 10.052807 10.349805 10.260906 10.456564 10.431949 32 H 5.707293 6.396438 7.105497 6.703239 5.843655 33 H 5.499251 6.099106 5.993757 4.899130 3.900059 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376972 3.700229 2.720747 37 H 5.620607 6.437071 7.257042 7.639044 7.172960 38 H 7.233077 7.853337 8.387091 8.761777 8.454759 39 H 9.252425 9.702999 9.991527 10.350779 10.192343 40 H 8.343311 8.615871 8.290952 8.269733 8.245819 41 H 5.998753 6.436726 6.242729 6.143825 5.941562 42 H 4.295640 5.226573 5.241830 4.225632 2.928674 43 H 4.685114 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101416 4.727601 3.027535 2.508233 1.398955 27 C 7.280591 5.975322 4.409816 3.777439 2.419830 28 C 7.444234 6.306778 5.214921 4.270555 2.796157 29 C 6.472919 5.509852 4.953684 3.761356 2.419432 30 C 5.114799 4.125742 3.772322 2.483433 1.398198 31 C 8.819985 7.723163 6.625724 5.704825 4.230439 32 H 6.346464 7.349427 9.047313 9.483744 10.918716 33 H 5.014463 6.460420 8.787084 8.611536 9.788023 34 H 2.965859 3.099620 4.347836 4.738500 6.080117 35 H 4.882073 5.318206 6.780147 6.366887 7.077226 36 H 1.084846 2.122314 4.471730 3.899890 4.927742 37 H 4.931526 3.482425 1.079472 2.207470 2.944399 38 H 6.306627 4.853565 2.728395 2.737250 2.159562 39 H 8.227487 6.870786 5.070039 4.651817 3.402507 40 H 6.926189 6.141515 5.894711 4.628747 3.402129 41 H 4.449042 3.719565 4.034852 2.670157 2.141784 42 H 2.762320 4.151344 6.480836 6.206920 7.346635 43 H 3.051539 4.062905 6.029324 6.066406 7.330795 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418753 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254924 13.654642 12.787387 11.411859 33 H 11.073922 12.193840 12.177030 11.026356 9.779132 34 H 6.997275 8.275436 8.737804 8.029867 6.705396 35 H 8.162191 9.020755 8.931251 7.955679 6.972058 36 H 6.257545 7.314504 7.289802 6.190111 4.902526 37 H 2.915357 4.251228 5.292353 5.314221 4.314686 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864863 3.392170 2.145581 1.082616 42 H 8.624297 9.729910 9.737923 8.632013 7.368908 43 H 8.451727 9.652859 9.877463 8.943578 7.634891 31 32 33 34 35 31 C 0.000000 32 H 15.066863 0.000000 33 H 13.464042 4.163096 0.000000 34 H 10.130232 5.620927 6.059284 0.000000 35 H 10.053558 8.144769 6.989117 4.186854 0.000000 36 H 8.603526 6.919805 4.897449 3.974543 5.127157 37 H 6.632543 9.730290 9.760057 5.053163 7.592933 38 H 4.580539 11.775565 11.293608 6.878108 8.504388 39 H 2.671745 14.059967 13.175696 9.049567 9.917758 40 H 2.673083 13.269101 11.201541 8.647721 8.139543 41 H 4.596757 10.792080 8.889442 6.311447 6.321909 42 H 11.039117 5.196736 2.577366 4.781786 6.217930 43 H 11.230203 4.791361 3.556571 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621695 2.248057 0.000000 39 H 8.318549 4.700133 2.453235 0.000000 40 H 6.499465 6.335954 4.949132 4.294179 0.000000 41 H 4.083175 4.785239 4.287364 4.948672 2.478735 42 H 2.504246 7.485122 8.874352 10.706374 8.879248 43 H 3.185299 6.905715 8.515415 10.535971 9.359315 41 42 43 41 H 0.000000 42 H 6.531373 0.000000 43 H 6.982179 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185744 0.0636833 0.0615257 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3575054494 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000014 -0.000011 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1979. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2342 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1979. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 2939. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 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 -0.000000786 0.000000132 -0.000000267 2 9 0.000000359 0.000001403 -0.000000239 3 9 0.000000925 -0.000000265 0.000000346 4 8 -0.000000471 -0.000000141 -0.000000119 5 1 -0.000000483 -0.000000112 -0.000000094 6 7 0.000000418 -0.000000465 0.000000241 7 7 -0.000000172 -0.000000362 0.000000047 8 7 0.000000149 -0.000000581 0.000000149 9 7 -0.000000140 -0.000000090 -0.000000032 10 7 -0.000000103 0.000000025 -0.000000032 11 6 -0.000000019 -0.000000341 0.000000085 12 6 0.000000474 -0.000000646 0.000000321 13 6 0.000000103 -0.000000690 0.000000175 14 6 -0.000000066 -0.000000276 0.000000063 15 6 0.000000329 0.000000151 0.000000053 16 6 0.000000153 0.000000618 -0.000000110 17 6 0.000000488 0.000000948 -0.000000079 18 6 0.000000948 0.000000889 0.000000049 19 6 0.000001160 0.000000448 0.000000219 20 6 0.000000801 0.000000122 0.000000197 21 6 0.000000064 -0.000000219 0.000000098 22 6 -0.000000260 -0.000000087 -0.000000052 23 6 -0.000000852 0.000000187 -0.000000300 24 6 -0.000000482 0.000000039 -0.000000140 25 6 -0.000000405 0.000000048 -0.000000123 26 6 -0.000000751 0.000000187 -0.000000260 27 6 -0.000000678 0.000000177 -0.000000241 28 6 -0.000000248 0.000000026 -0.000000077 29 6 0.000000108 -0.000000100 0.000000059 30 6 0.000000021 -0.000000100 0.000000034 31 6 -0.000000162 0.000000024 -0.000000077 32 1 -0.000000193 -0.000000161 -0.000000024 33 1 0.000000794 -0.000000819 0.000000425 34 1 -0.000000185 0.000000653 -0.000000217 35 1 0.000001127 0.000001156 0.000000058 36 1 0.000000302 -0.000000465 0.000000198 37 1 -0.000001165 0.000000310 -0.000000414 38 1 -0.000001077 0.000000283 -0.000000384 39 1 -0.000000934 0.000000279 -0.000000343 40 1 0.000000424 -0.000000208 0.000000175 41 1 0.000000283 -0.000000196 0.000000131 42 1 0.000000401 -0.000000821 0.000000321 43 1 -0.000000198 -0.000000958 0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001403 RMS 0.000000456 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 0.000000017 Search for a local minimum. Step number 133 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -2.27D-11 DEPred=-3.78D-11 R= 6.01D-01 Trust test= 6.01D-01 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-8.09159728D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 -0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 -0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 0.00000 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2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78647 -0.00000 0.00000 0.00000 0.00000 2.78647 R37 2.64364 -0.00000 0.00000 -0.00000 -0.00000 2.64364 R38 2.64221 -0.00000 0.00000 -0.00000 -0.00000 2.64221 R39 2.61418 -0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R41 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R44 2.71040 -0.00000 0.00000 -0.00000 -0.00000 2.71040 R45 2.61604 -0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R47 2.04585 -0.00000 0.00000 0.00000 0.00000 2.04585 A1 1.55224 -0.00000 0.00000 0.00000 0.00000 1.55224 A2 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A3 1.79634 -0.00000 0.00000 0.00000 0.00000 1.79634 A4 1.79499 -0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.90655 0.00000 0.00000 -0.00000 -0.00000 1.90655 A6 2.09413 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00093 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14116 D97 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D98 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D99 3.13838 -0.00000 0.00000 0.00000 0.00000 3.13838 D100 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D101 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D102 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D103 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D104 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D105 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D109 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D112 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00004 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=-6.764113D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681361 5.296131 7.291136 2 9 0 -1.137521 7.905094 3.756155 3 9 0 3.818404 9.714329 3.895175 4 8 0 3.133372 5.687216 4.876683 5 1 0 3.391120 5.429054 3.965702 6 7 0 5.358888 7.366244 0.981247 7 7 0 4.540783 5.973075 2.545033 8 7 0 5.011677 7.104836 3.122676 9 7 0 2.004550 7.550146 8.468184 10 7 0 -0.402274 9.353918 15.460020 11 6 0 4.769122 6.181528 1.262305 12 6 0 5.489062 7.920770 2.171434 13 6 0 4.924412 7.275503 4.563118 14 6 0 3.515673 7.001714 5.052186 15 6 0 2.372628 8.051841 4.905982 16 6 0 1.032759 7.532472 4.538645 17 6 0 0.076662 8.366410 4.096391 18 6 0 0.271877 9.799044 4.214839 19 6 0 1.548700 10.216438 4.189315 20 6 0 2.586022 9.405639 4.365766 21 6 0 3.013404 7.630598 6.283469 22 6 0 2.262694 6.939584 7.351493 23 6 0 1.047632 5.495999 8.873040 24 6 0 1.313246 6.747713 9.348474 25 6 0 0.937734 7.291089 10.666801 26 6 0 0.270577 6.511152 11.617419 27 6 0 -0.076292 7.036731 12.849146 28 6 0 0.242468 8.363436 13.153802 29 6 0 0.909621 9.151816 12.212942 30 6 0 1.251719 8.616369 10.983030 31 6 0 -0.114413 8.912075 14.430044 32 1 0 4.500544 5.453283 0.510658 33 1 0 5.907946 8.892211 2.387988 34 1 0 0.829450 6.475515 4.642599 35 1 0 -0.577601 10.416295 4.500443 36 1 0 3.614133 8.436779 6.691010 37 1 0 0.524752 4.685892 9.358410 38 1 0 0.018106 5.479771 11.399688 39 1 0 -0.592887 6.424925 13.579534 40 1 0 1.156421 10.180370 12.449695 41 1 0 1.768375 9.220285 10.247905 42 1 0 5.254269 8.281079 4.805019 43 1 0 5.585828 6.551628 5.046396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220046 0.000000 3 F 5.968247 5.277675 0.000000 4 O 2.844445 4.941164 4.201222 0.000000 5 H 3.741584 5.165586 4.307102 0.981309 0.000000 6 N 7.591065 7.084758 4.046921 4.790248 4.065930 7 N 5.582117 6.119040 4.042487 2.738450 1.906826 8 N 5.633691 6.233326 2.971550 2.934998 2.478940 9 N 2.563294 5.674665 5.374586 4.200432 5.166619 10 N 9.356166 11.816097 12.316236 11.745319 12.724533 11 C 6.831179 6.639156 4.507388 3.997969 3.126254 12 C 6.899178 6.813456 2.996537 4.225684 3.718791 13 C 4.677325 6.147732 2.759941 2.414291 2.473310 14 C 3.359555 4.914062 2.964557 1.380167 1.915521 15 C 3.709548 3.696591 2.424019 2.484158 2.966557 16 C 3.605289 2.336933 3.596439 2.816347 3.211619 17 C 4.712543 1.342690 3.982211 4.138890 4.430663 18 C 5.632626 2.404963 3.561912 5.053051 5.374808 19 C 5.817930 3.570116 2.343115 4.847423 5.134546 20 C 5.124866 4.060546 1.354810 3.793059 4.076943 21 C 2.870447 4.867530 3.270154 2.402118 3.218930 22 C 1.744284 5.041838 4.697402 2.907093 3.875387 23 C 1.715803 6.063097 7.088768 4.511956 5.438601 24 C 2.544649 6.214485 6.694409 4.943119 5.918670 25 C 3.990983 7.241596 7.747598 6.396772 7.375025 26 C 4.709917 8.107114 9.081877 7.369667 8.334117 27 C 6.083626 9.195801 10.124811 8.699615 9.670736 28 C 6.771235 9.509480 10.016706 9.166797 10.146220 29 C 6.299687 8.789902 8.829649 8.412444 9.382631 30 C 4.983839 7.644744 7.617814 7.029085 7.998682 31 C 8.201455 10.769990 11.273604 10.593136 11.572496 32 H 7.344887 6.952151 5.484230 4.581054 3.628876 33 H 7.405178 7.244646 2.704381 4.915674 4.562571 34 H 3.021828 2.588137 4.470169 2.446277 2.848758 35 H 6.253555 2.678359 4.492657 6.023045 6.396035 36 H 3.736231 5.610195 3.080675 3.329115 4.064904 37 H 2.446172 6.671707 8.122823 5.281422 6.152207 38 H 4.436253 8.101930 9.417614 7.231702 8.163574 39 H 6.781617 9.949186 11.138514 9.495728 10.454178 40 H 7.123347 9.274519 8.971241 9.024815 9.977325 41 H 4.914167 7.233034 6.693570 6.572353 7.514839 42 H 5.277912 6.488179 2.223451 3.351338 3.508536 43 H 4.675467 6.978540 3.801549 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633502 6.149437 0.000000 10 N 15.709128 14.235898 13.659403 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439641 12 C 1.319465 2.198255 1.341084 7.206126 14.606446 13 C 3.609266 2.432315 1.453140 4.883704 12.305928 14 C 4.483622 2.897372 2.443700 3.775356 11.366890 15 C 4.979090 3.820503 3.322887 3.616140 10.990142 16 C 5.603401 4.325788 4.244953 4.047958 11.164829 17 C 6.213402 5.297466 5.185949 4.847227 11.416506 18 C 6.500178 5.970750 5.560331 5.113770 11.274161 19 C 5.738713 5.446315 4.776190 5.062177 11.470791 20 C 4.827306 4.349558 3.566899 4.539912 11.489781 21 C 5.803855 4.365337 3.776259 2.407746 9.942122 22 C 7.095667 5.406097 5.046495 1.298624 8.870134 23 C 9.185050 7.243851 7.167196 2.301982 7.770076 24 C 9.314520 7.569932 7.250276 1.377212 6.861946 25 C 10.647169 8.982329 8.575869 2.457463 5.387563 26 C 11.821601 10.041533 9.746341 3.742172 4.826969 27 C 13.057442 11.341229 10.977080 4.877123 3.506035 28 C 13.241723 11.693387 11.178234 5.071625 2.591407 29 C 12.212093 10.805470 10.180861 4.217514 3.507910 30 C 10.884269 9.434232 8.843483 2.833379 4.829401 31 C 14.601944 13.098170 12.545896 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209133 33 H 2.146849 3.227252 2.130205 7.348906 14.522743 34 H 5.891918 4.292577 4.494133 4.143766 11.261392 35 H 7.545161 7.054339 6.641087 5.534011 11.012343 36 H 6.065609 4.910972 4.057119 2.556408 9.688561 37 H 10.036434 8.012955 8.054077 3.344586 7.738184 38 H 11.858610 9.955042 9.802322 4.101966 5.627791 39 H 13.965190 12.178627 11.883573 5.842833 3.485909 40 H 12.534167 11.280850 10.550602 4.846631 3.489213 41 H 10.109411 8.807091 8.109440 2.452050 5.647630 42 H 3.933078 3.308094 2.067046 4.951133 12.111008 43 H 4.152173 2.771941 2.082400 5.052843 12.335062 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610770 1.516144 0.000000 15 C 4.745275 4.148143 2.689211 1.559068 0.000000 16 C 5.149744 5.060938 3.900204 2.590422 1.483215 17 C 5.901265 5.761781 4.990850 3.821352 2.454760 18 C 6.482985 5.909521 5.304304 4.364449 2.818431 19 C 5.934560 4.986821 4.492689 3.866261 2.424448 20 C 4.979185 3.930340 3.169305 2.667260 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576550 22 C 6.628352 6.181035 3.869447 2.619280 2.688815 23 C 8.499572 8.397460 6.063950 4.791381 4.901581 24 C 8.811911 8.385906 6.018199 4.834593 4.749608 25 C 10.215439 9.658279 7.290321 6.184934 5.985374 26 C 11.294864 10.883302 8.485610 7.339863 7.199704 27 C 12.588260 12.073451 9.681028 8.584639 8.373859 28 C 12.909648 12.179290 9.843985 8.843321 8.524154 29 C 11.984774 11.104893 8.840752 7.917757 7.532729 30 C 10.620409 9.802202 7.516772 6.550382 6.205292 31 C 14.307137 13.514997 11.199302 10.235782 9.880949 32 H 1.080485 3.134299 4.463472 4.898274 5.531672 33 H 3.148315 1.079842 2.883102 4.049061 4.420971 34 H 5.199407 5.468766 4.173130 2.767750 2.221615 35 H 7.550248 6.961058 6.335665 5.358981 3.802493 36 H 5.990910 4.920182 2.755597 2.180561 2.208130 37 H 9.262749 9.314582 7.004135 5.731684 5.879487 38 H 11.217448 11.002295 8.604369 7.405408 7.370721 39 H 13.435942 13.014316 10.604708 9.483070 9.309761 40 H 12.417731 11.380695 9.210543 8.390057 7.932049 41 H 9.948846 8.986748 6.786719 5.913595 5.501502 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185800 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352193 1.328370 0.000000 21 C 2.641400 3.734860 4.061694 3.635575 2.647831 22 C 3.126718 4.172560 4.688119 4.609439 3.885941 23 C 4.788989 5.656714 6.388805 6.668650 6.161773 24 C 4.881493 5.633267 6.062119 6.221288 5.788947 25 C 6.133644 6.713274 6.954208 7.133637 6.847716 26 C 7.192570 7.748900 8.099903 8.398779 8.144066 27 C 8.398820 8.854499 9.072092 9.367167 9.201488 28 C 8.691144 9.058928 9.053556 9.246723 9.154671 29 C 7.844251 8.196895 8.049551 8.119141 8.028258 30 C 6.538568 6.990639 6.940261 6.985914 6.796433 31 C 10.052815 10.349814 10.260914 10.456570 10.431953 32 H 5.707297 6.396446 7.105507 6.703248 5.843661 33 H 5.499242 6.099097 5.993747 4.899120 3.900050 34 H 1.081341 2.107254 3.397016 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323864 36 H 3.480508 4.387562 4.376970 3.700227 2.720747 37 H 5.620606 6.437067 7.257037 7.639041 7.172958 38 H 7.233049 7.853296 8.387048 8.761747 8.454743 39 H 9.252408 9.702972 9.991497 10.350758 10.192332 40 H 8.343343 8.615916 8.291000 8.269769 8.245840 41 H 5.998791 6.436778 6.242784 6.143866 5.941587 42 H 4.295639 5.226572 5.241828 4.225630 2.928672 43 H 4.685115 5.877657 6.282935 5.519404 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101417 4.727601 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214921 4.270555 2.796157 29 C 6.472917 5.509851 4.953684 3.761356 2.419432 30 C 5.114798 4.125741 3.772323 2.483433 1.398198 31 C 8.819984 7.723163 6.625724 5.704825 4.230439 32 H 6.346466 7.349427 9.047312 9.483744 10.918717 33 H 5.014460 6.460418 8.787082 8.611534 9.788020 34 H 2.965860 3.099622 4.347837 4.738503 6.080123 35 H 4.882070 5.318203 6.780140 6.366883 7.077225 36 H 1.084846 2.122314 4.471730 3.899890 4.927741 37 H 4.931526 3.482425 1.079472 2.207470 2.944400 38 H 6.306629 4.853567 2.728394 2.737250 2.159562 39 H 8.227488 6.870787 5.070039 4.651817 3.402507 40 H 6.926187 6.141514 5.894712 4.628747 3.402129 41 H 4.449040 3.719564 4.034852 2.670156 2.141784 42 H 2.762320 4.151344 6.480838 6.206920 7.346635 43 H 3.051539 4.062906 6.029327 6.066406 7.330793 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931968 13.254924 13.654643 12.787389 11.411860 33 H 11.073923 12.193840 12.177027 11.026349 9.779125 34 H 6.997266 8.275430 8.737812 8.029889 6.705418 35 H 8.162162 9.020732 8.931257 7.955714 6.972093 36 H 6.257548 7.314506 7.289799 6.190105 4.902519 37 H 2.915357 4.251228 5.292354 5.314222 4.314687 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624304 9.729916 9.737921 8.632003 7.368897 43 H 8.451738 9.652866 9.877457 8.943560 7.634873 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464038 4.163097 0.000000 34 H 10.130241 5.620928 6.059275 0.000000 35 H 10.053566 8.144780 6.989107 4.186854 0.000000 36 H 8.603523 6.919806 4.897448 3.974544 5.127154 37 H 6.632543 9.730289 9.760055 5.053163 7.592927 38 H 4.580538 11.775564 11.293613 6.878084 8.504335 39 H 2.671744 14.059966 13.175699 9.049553 9.917719 40 H 2.673083 13.269104 11.201531 8.647752 8.139601 41 H 4.596757 10.792082 8.889430 6.311482 6.321974 42 H 11.039113 5.196736 2.577366 4.781785 6.217928 43 H 11.230196 4.791359 3.556575 4.774095 7.295312 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621703 2.248055 0.000000 39 H 8.318554 4.700133 2.453235 0.000000 40 H 6.499455 6.335956 4.949131 4.294179 0.000000 41 H 4.083161 4.785240 4.287364 4.948672 2.478736 42 H 2.504247 7.485123 8.874367 10.706384 8.879231 43 H 3.185299 6.905717 8.515440 10.535987 9.359287 41 42 43 41 H 0.000000 42 H 6.531353 0.000000 43 H 6.982147 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185742 0.0636833 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3574650909 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000023 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1223 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1952 63. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000816 0.000000119 -0.000000307 2 9 0.000000326 0.000001396 -0.000000239 3 9 0.000000783 -0.000000250 0.000000385 4 8 -0.000000516 -0.000000094 0.000000091 5 1 -0.000000435 -0.000000147 -0.000000219 6 7 0.000000347 -0.000000523 0.000000306 7 7 -0.000000234 -0.000000481 0.000000042 8 7 0.000000105 -0.000000657 0.000000108 9 7 -0.000000197 -0.000000084 0.000000090 10 7 -0.000000067 -0.000000010 -0.000000181 11 6 0.000000090 -0.000000131 0.000000051 12 6 0.000000585 -0.000000629 0.000000177 13 6 0.000000087 -0.000000672 0.000000332 14 6 0.000000010 -0.000000434 -0.000000008 15 6 0.000000252 0.000000278 0.000000147 16 6 0.000000232 0.000000505 -0.000000073 17 6 0.000000439 0.000001035 -0.000000123 18 6 0.000000947 0.000000904 0.000000018 19 6 0.000001159 0.000000353 0.000000246 20 6 0.000000946 0.000000247 0.000000111 21 6 0.000000095 -0.000000195 0.000000022 22 6 -0.000000277 -0.000000139 -0.000000062 23 6 -0.000000836 0.000000212 -0.000000214 24 6 -0.000000465 0.000000051 -0.000000222 25 6 -0.000000400 0.000000040 -0.000000147 26 6 -0.000000736 0.000000170 -0.000000245 27 6 -0.000000662 0.000000058 -0.000000315 28 6 -0.000000215 0.000000049 -0.000000166 29 6 0.000000126 -0.000000095 -0.000000042 30 6 0.000000015 -0.000000078 0.000000005 31 6 -0.000000255 0.000000122 0.000000281 32 1 -0.000000196 -0.000000147 0.000000003 33 1 0.000000796 -0.000000841 0.000000403 34 1 -0.000000200 0.000000649 -0.000000205 35 1 0.000001102 0.000001184 0.000000067 36 1 0.000000312 -0.000000462 0.000000197 37 1 -0.000001152 0.000000314 -0.000000440 38 1 -0.000001064 0.000000284 -0.000000374 39 1 -0.000000945 0.000000260 -0.000000310 40 1 0.000000421 -0.000000171 0.000000183 41 1 0.000000267 -0.000000194 0.000000144 42 1 0.000000415 -0.000000835 0.000000302 43 1 -0.000000190 -0.000000963 0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001396 RMS 0.000000460 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 0.000000044 Search for a local minimum. Step number 134 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 1.64D-11 DEPred=-6.76D-12 R=-2.42D+00 Trust test=-2.42D+00 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.19760187D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 -0.00000 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A7 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28238 A8 1.95571 -0.00000 0.00000 -0.00000 -0.00000 1.95571 A9 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A11 2.12562 -0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 0.00000 0.00000 -0.00000 -0.00000 1.92730 A13 2.21085 -0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 -0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 -0.00000 0.00000 0.00000 0.00000 1.96963 A22 2.01142 -0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 -0.00000 0.00000 -0.00000 -0.00000 2.00318 A24 2.12862 0.00000 0.00000 0.00000 0.00000 2.12862 A25 2.10606 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.613613D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681362 5.296131 7.291136 2 9 0 -1.137522 7.905101 3.756158 3 9 0 3.818407 9.714328 3.895175 4 8 0 3.133369 5.687215 4.876683 5 1 0 3.391114 5.429054 3.965701 6 7 0 5.358891 7.366243 0.981247 7 7 0 4.540775 5.973076 2.545030 8 7 0 5.011676 7.104833 3.122675 9 7 0 2.004550 7.550146 8.468184 10 7 0 -0.402280 9.353920 15.460018 11 6 0 4.769117 6.181531 1.262302 12 6 0 5.489068 7.920765 2.171435 13 6 0 4.924411 7.275498 4.563117 14 6 0 3.515672 7.001713 5.052186 15 6 0 2.372629 8.051842 4.905983 16 6 0 1.032759 7.532475 4.538648 17 6 0 0.076663 8.366415 4.096394 18 6 0 0.271880 9.799049 4.214841 19 6 0 1.548705 10.216440 4.189316 20 6 0 2.586025 9.405640 4.365767 21 6 0 3.013406 7.630597 6.283469 22 6 0 2.262694 6.939583 7.351493 23 6 0 1.047633 5.495998 8.873040 24 6 0 1.313246 6.747712 9.348474 25 6 0 0.937734 7.291088 10.666801 26 6 0 0.270589 6.511147 11.617424 27 6 0 -0.076281 7.036726 12.849151 28 6 0 0.242465 8.363436 13.153800 29 6 0 0.909606 9.151820 12.212936 30 6 0 1.251705 8.616373 10.983025 31 6 0 -0.114417 8.912075 14.430043 32 1 0 4.500535 5.453289 0.510654 33 1 0 5.907960 8.892203 2.387992 34 1 0 0.829448 6.475519 4.642602 35 1 0 -0.577596 10.416302 4.500445 36 1 0 3.614137 8.436776 6.691011 37 1 0 0.524752 4.685892 9.358410 38 1 0 0.018131 5.479762 11.399698 39 1 0 -0.592866 6.424917 13.579543 40 1 0 1.156395 10.180378 12.449685 41 1 0 1.768352 9.220293 10.247896 42 1 0 5.254272 8.281073 4.805020 43 1 0 5.585826 6.551621 5.046395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220048 0.000000 3 F 5.968248 5.277675 0.000000 4 O 2.844443 4.941163 4.201222 0.000000 5 H 3.741583 5.165583 4.307102 0.981309 0.000000 6 N 7.591066 7.084764 4.046921 4.790251 4.065933 7 N 5.582116 6.119036 4.042483 2.738451 1.906827 8 N 5.633690 6.233327 2.971550 2.934999 2.478942 9 N 2.563294 5.674663 5.374586 4.200432 5.166619 10 N 9.356166 11.816090 12.316237 11.745319 12.724533 11 C 6.831179 6.639156 4.507385 3.997971 3.126257 12 C 6.899179 6.813464 2.996540 4.225687 3.718794 13 C 4.677323 6.147732 2.759942 2.414291 2.473311 14 C 3.359554 4.914062 2.964558 1.380167 1.915521 15 C 3.709548 3.696591 2.424019 2.484158 2.966557 16 C 3.605290 2.336933 3.596439 2.816348 3.211617 17 C 4.712546 1.342690 3.982211 4.138890 4.430661 18 C 5.632629 2.404963 3.561912 5.053051 5.374807 19 C 5.817932 3.570116 2.343114 4.847423 5.134544 20 C 5.124867 4.060547 1.354810 3.793059 4.076942 21 C 2.870447 4.867530 3.270155 2.402118 3.218929 22 C 1.744284 5.041838 4.697402 2.907093 3.875387 23 C 1.715803 6.063098 7.088769 4.511955 5.438600 24 C 2.544649 6.214484 6.694409 4.943118 5.918669 25 C 3.990983 7.241593 7.747599 6.396772 7.375024 26 C 4.709917 8.107120 9.081878 7.369665 8.334115 27 C 6.083626 9.195804 10.124812 8.699613 9.670735 28 C 6.771234 9.509475 10.016707 9.166796 10.146219 29 C 6.299687 8.789888 8.829648 8.412444 9.382631 30 C 4.983839 7.644731 7.617813 7.029085 7.998682 31 C 8.201455 10.769984 11.273605 10.593136 11.572495 32 H 7.344888 6.952148 5.484225 4.581056 3.628878 33 H 7.405180 7.244657 2.704389 4.915677 4.562574 34 H 3.021828 2.588137 4.470169 2.446277 2.848757 35 H 6.253559 2.678360 4.492657 6.023045 6.396034 36 H 3.736231 5.610195 3.080676 3.329115 4.064904 37 H 2.446172 6.671708 8.122824 5.281421 6.152205 38 H 4.436252 8.101944 9.417617 7.231699 8.163571 39 H 6.781617 9.949195 11.138516 9.495726 10.454176 40 H 7.123348 9.274500 8.971240 9.024815 9.977326 41 H 4.914167 7.233014 6.693568 6.572354 7.514840 42 H 5.277911 6.488181 2.223453 3.351338 3.508537 43 H 4.675464 6.978540 3.801551 2.605868 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633502 6.149438 0.000000 10 N 15.709130 14.235899 13.659405 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439642 12 C 1.319465 2.198255 1.341084 7.206128 14.606449 13 C 3.609266 2.432316 1.453140 4.883704 12.305930 14 C 4.483624 2.897371 2.443701 3.775356 11.366890 15 C 4.979093 3.820501 3.322888 3.616138 10.990140 16 C 5.603406 4.325785 4.244955 4.047956 11.164825 17 C 6.213406 5.297461 5.185950 4.847226 11.416501 18 C 6.500181 5.970745 5.560332 5.113770 11.274158 19 C 5.738715 5.446311 4.776190 5.062177 11.470789 20 C 4.827308 4.349554 3.566900 4.539912 11.489780 21 C 5.803856 4.365336 3.776259 2.407746 9.942122 22 C 7.095668 5.406096 5.046495 1.298624 8.870134 23 C 9.185051 7.243850 7.167196 2.301982 7.770076 24 C 9.314522 7.569931 7.250276 1.377211 6.861947 25 C 10.647170 8.982328 8.575869 2.457462 5.387564 26 C 11.821602 10.041531 9.746340 3.742172 4.826969 27 C 13.057443 11.341228 10.977079 4.877122 3.506036 28 C 13.241724 11.693387 11.178235 5.071625 2.591408 29 C 12.212095 10.805471 10.180864 4.217514 3.507910 30 C 10.884271 9.434233 8.843485 2.833379 4.829401 31 C 14.601946 13.098171 12.545897 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209133 33 H 2.146849 3.227252 2.130206 7.348909 14.522747 34 H 5.891924 4.292576 4.494135 4.143762 11.261386 35 H 7.545164 7.054334 6.641088 5.534011 11.012339 36 H 6.065609 4.910971 4.057118 2.556409 9.688562 37 H 10.036435 8.012954 8.054077 3.344586 7.738184 38 H 11.858611 9.955040 9.802319 4.101965 5.627792 39 H 13.965191 12.178625 11.883571 5.842833 3.485910 40 H 12.534169 11.280851 10.550606 4.846631 3.489213 41 H 10.109414 8.807093 8.109445 2.452051 5.647629 42 H 3.933077 3.308094 2.067046 4.951133 12.111010 43 H 4.152172 2.771944 2.082400 5.052844 12.335065 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540739 0.000000 14 C 4.075174 3.610772 1.516144 0.000000 15 C 4.745275 4.148148 2.689212 1.559069 0.000000 16 C 5.149744 5.060944 3.900204 2.590422 1.483216 17 C 5.901264 5.761788 4.990851 3.821352 2.454761 18 C 6.482982 5.909527 5.304305 4.364450 2.818431 19 C 5.934556 4.986826 4.492690 3.866261 2.424448 20 C 4.979183 3.930344 3.169306 2.667261 1.473139 21 C 5.513115 4.808527 2.595698 1.470995 1.576550 22 C 6.628352 6.181036 3.869446 2.619280 2.688815 23 C 8.499573 8.397462 6.063948 4.791380 4.901581 24 C 8.811912 8.385907 6.018198 4.834593 4.749608 25 C 10.215440 9.658280 7.290322 6.184934 5.985373 26 C 11.294864 10.883302 8.485608 7.339862 7.199705 27 C 12.588260 12.073452 9.681027 8.584638 8.373860 28 C 12.909649 12.179292 9.843986 8.843321 8.524152 29 C 11.984775 11.104896 8.840756 7.917758 7.532725 30 C 10.620409 9.802205 7.516776 6.550383 6.205288 31 C 14.307138 13.515000 11.199304 10.235782 9.880947 32 H 1.080485 3.134299 4.463472 4.898274 5.531671 33 H 3.148315 1.079842 2.883101 4.049065 4.420979 34 H 5.199409 5.468772 4.173130 2.767750 2.221615 35 H 7.550245 6.961064 6.335666 5.358981 3.802494 36 H 5.990909 4.920183 2.755597 2.180561 2.208130 37 H 9.262750 9.314583 7.004134 5.731683 5.879487 38 H 11.217448 11.002295 8.604364 7.405406 7.370725 39 H 13.435942 13.014316 10.604705 9.483069 9.309763 40 H 12.417732 11.380700 9.210549 8.390059 7.932044 41 H 9.948847 8.986752 6.786725 5.913597 5.501496 42 H 4.146601 2.668468 1.085590 2.172690 2.892509 43 H 3.888874 3.185799 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641399 3.734861 4.061695 3.635576 2.647832 22 C 3.126717 4.172560 4.688120 4.609440 3.885941 23 C 4.788989 5.656715 6.388807 6.668652 6.161774 24 C 4.881491 5.633266 6.062119 6.221288 5.788948 25 C 6.133641 6.713272 6.954208 7.133637 6.847716 26 C 7.192572 7.748905 8.099910 8.398784 8.144069 27 C 8.398821 8.854503 9.072097 9.367171 9.201490 28 C 8.691140 9.058925 9.053554 9.246722 9.154671 29 C 7.844243 8.196884 8.049542 8.119134 8.028254 30 C 6.538560 6.990629 6.940251 6.985907 6.796429 31 C 10.052811 10.349810 10.260911 10.456569 10.431953 32 H 5.707295 6.396442 7.105501 6.703243 5.843656 33 H 5.499251 6.099107 5.993758 4.899130 3.900059 34 H 1.081341 2.107254 3.397016 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376972 3.700228 2.720748 37 H 5.620606 6.437069 7.257040 7.639043 7.172960 38 H 7.233056 7.853308 8.387061 8.761756 8.454749 39 H 9.252412 9.702979 9.991506 10.350765 10.192336 40 H 8.343331 8.615901 8.290985 8.269758 8.245835 41 H 5.998778 6.436761 6.242767 6.143854 5.941580 42 H 4.295640 5.226573 5.241830 4.225632 2.928674 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101417 4.727601 3.027535 2.508233 1.398955 27 C 7.280592 5.975322 4.409816 3.777439 2.419830 28 C 7.444234 6.306778 5.214921 4.270555 2.796157 29 C 6.472918 5.509852 4.953684 3.761356 2.419432 30 C 5.114799 4.125742 3.772323 2.483433 1.398198 31 C 8.819985 7.723163 6.625724 5.704825 4.230439 32 H 6.346465 7.349428 9.047313 9.483745 10.918717 33 H 5.014463 6.460420 8.787084 8.611536 9.788023 34 H 2.965860 3.099620 4.347835 4.738500 6.080119 35 H 4.882071 5.318204 6.780143 6.366885 7.077226 36 H 1.084846 2.122314 4.471730 3.899890 4.927742 37 H 4.931526 3.482425 1.079472 2.207470 2.944400 38 H 6.306628 4.853566 2.728394 2.737250 2.159562 39 H 8.227488 6.870787 5.070039 4.651817 3.402507 40 H 6.926188 6.141515 5.894711 4.628747 3.402129 41 H 4.449041 3.719564 4.034852 2.670157 2.141784 42 H 2.762320 4.151344 6.480837 6.206920 7.346635 43 H 3.051539 4.062905 6.029325 6.066406 7.330793 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418753 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254924 13.654643 12.787389 11.411860 33 H 11.073924 12.193842 12.177030 11.026353 9.779130 34 H 6.997266 8.275429 8.737807 8.029880 6.705409 35 H 8.162171 9.020739 8.931255 7.955702 6.972082 36 H 6.257548 7.314506 7.289801 6.190108 4.902522 37 H 2.915357 4.251227 5.292354 5.314221 4.314687 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864863 3.392170 2.145581 1.082616 42 H 8.624302 9.729914 9.737922 8.632007 7.368901 43 H 8.451734 9.652864 9.877459 8.943566 7.634879 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464042 4.163096 0.000000 34 H 10.130236 5.620928 6.059284 0.000000 35 H 10.053564 8.144774 6.989118 4.186854 0.000000 36 H 8.603525 6.919805 4.897449 3.974544 5.127156 37 H 6.632543 9.730290 9.760057 5.053162 7.592930 38 H 4.580539 11.775565 11.293612 6.878089 8.504352 39 H 2.671745 14.059967 13.175699 9.049555 9.917731 40 H 2.673083 13.269103 11.201537 8.647740 8.139582 41 H 4.596757 10.792081 8.889436 6.311469 6.321954 42 H 11.039115 5.196736 2.577365 4.781786 6.217930 43 H 11.230199 4.791361 3.556571 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621701 2.248055 0.000000 39 H 8.318553 4.700132 2.453235 0.000000 40 H 6.499459 6.335955 4.949132 4.294179 0.000000 41 H 4.083167 4.785240 4.287364 4.948672 2.478736 42 H 2.504246 7.485122 8.874361 10.706381 8.879237 43 H 3.185299 6.905714 8.515431 10.535981 9.359297 41 42 43 41 H 0.000000 42 H 6.531360 0.000000 43 H 6.982157 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185742 0.0636833 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3573991787 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 2342 1831. 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 1772 1239. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000776 0.000000162 -0.000000241 2 9 0.000000377 0.000001411 -0.000000240 3 9 0.000001005 -0.000000267 0.000000338 4 8 -0.000000441 -0.000000106 -0.000000166 5 1 -0.000000495 -0.000000131 -0.000000087 6 7 0.000000413 -0.000000445 0.000000174 7 7 -0.000000082 -0.000000294 0.000000057 8 7 0.000000134 -0.000000565 0.000000182 9 7 -0.000000100 -0.000000109 -0.000000113 10 7 -0.000000122 0.000000052 0.000000066 11 6 -0.000000065 -0.000000443 0.000000097 12 6 0.000000431 -0.000000653 0.000000429 13 6 0.000000089 -0.000000701 0.000000123 14 6 -0.000000065 -0.000000233 0.000000079 15 6 0.000000297 0.000000073 0.000000023 16 6 0.000000147 0.000000649 -0.000000110 17 6 0.000000562 0.000000981 -0.000000072 18 6 0.000000913 0.000000826 0.000000095 19 6 0.000000993 0.000000570 0.000000167 20 6 0.000000852 0.000000001 0.000000269 21 6 0.000000046 -0.000000236 0.000000104 22 6 -0.000000228 -0.000000048 -0.000000073 23 6 -0.000000877 0.000000133 -0.000000321 24 6 -0.000000490 0.000000048 -0.000000111 25 6 -0.000000410 0.000000049 -0.000000117 26 6 -0.000000786 0.000000181 -0.000000226 27 6 -0.000000681 0.000000279 -0.000000213 28 6 -0.000000256 0.000000041 -0.000000038 29 6 0.000000081 -0.000000157 0.000000143 30 6 0.000000035 -0.000000065 0.000000069 31 6 -0.000000103 -0.000000058 -0.000000311 32 1 -0.000000181 -0.000000171 -0.000000038 33 1 0.000000784 -0.000000788 0.000000426 34 1 -0.000000181 0.000000703 -0.000000223 35 1 0.000001175 0.000001127 0.000000039 36 1 0.000000289 -0.000000474 0.000000195 37 1 -0.000001178 0.000000301 -0.000000400 38 1 -0.000001113 0.000000290 -0.000000403 39 1 -0.000000961 0.000000293 -0.000000377 40 1 0.000000461 -0.000000240 0.000000177 41 1 0.000000321 -0.000000207 0.000000136 42 1 0.000000394 -0.000000835 0.000000316 43 1 -0.000000207 -0.000000948 0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001411 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000067 Search for a local minimum. Step number 135 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 2.18D-11 DEPred=-1.61D-12 R=-1.35D+01 Trust test=-1.35D+01 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.22225815D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08246 0.91754 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 0.00000 3.29622 R2 3.24240 0.00000 -0.00000 0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 -0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 0.00000 -0.00000 2.74604 R13 2.45404 -0.00000 -0.00000 0.00000 -0.00000 2.45404 R14 2.60255 0.00000 0.00000 -0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 -0.00000 0.00000 2.18665 R16 2.04182 0.00000 0.00000 -0.00000 0.00000 2.04182 R17 2.04061 0.00000 0.00000 -0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 0.00000 2.86510 R19 2.05147 -0.00000 -0.00000 0.00000 -0.00000 2.05147 R20 2.06580 -0.00000 -0.00000 0.00000 -0.00000 2.06580 R21 2.94621 -0.00000 -0.00000 0.00000 -0.00000 2.94621 R22 2.77978 -0.00000 -0.00000 0.00000 -0.00000 2.77978 R23 2.80287 -0.00000 -0.00000 0.00000 0.00000 2.80287 R24 2.78383 -0.00000 -0.00000 0.00000 -0.00000 2.78383 R25 2.97925 0.00000 0.00000 -0.00000 0.00000 2.97925 R26 2.53897 -0.00000 -0.00000 0.00000 -0.00000 2.53897 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.74146 -0.00000 0.00000 0.00000 0.00000 2.74146 R29 2.53896 0.00000 0.00000 -0.00000 -0.00000 2.53896 R30 2.05640 -0.00000 -0.00000 0.00000 -0.00000 2.05640 R31 2.51026 0.00000 0.00000 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0.00000 -0.00087 D109 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D110 3.14110 0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.490815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681363 5.296131 7.291136 2 9 0 -1.137522 7.905093 3.756156 3 9 0 3.818403 9.714329 3.895173 4 8 0 3.133372 5.687216 4.876684 5 1 0 3.391118 5.429054 3.965702 6 7 0 5.358890 7.366244 0.981247 7 7 0 4.540780 5.973076 2.545032 8 7 0 5.011677 7.104835 3.122675 9 7 0 2.004550 7.550147 8.468184 10 7 0 -0.402276 9.353919 15.460020 11 6 0 4.769121 6.181530 1.262304 12 6 0 5.489065 7.920769 2.171434 13 6 0 4.924411 7.275502 4.563118 14 6 0 3.515673 7.001714 5.052186 15 6 0 2.372628 8.051841 4.905982 16 6 0 1.032759 7.532472 4.538647 17 6 0 0.076661 8.366410 4.096392 18 6 0 0.271876 9.799045 4.214839 19 6 0 1.548700 10.216438 4.189314 20 6 0 2.586022 9.405639 4.365766 21 6 0 3.013405 7.630598 6.283469 22 6 0 2.262694 6.939584 7.351493 23 6 0 1.047633 5.495999 8.873041 24 6 0 1.313246 6.747713 9.348474 25 6 0 0.937734 7.291089 10.666801 26 6 0 0.270577 6.511152 11.617419 27 6 0 -0.076292 7.036731 12.849146 28 6 0 0.242467 8.363436 13.153801 29 6 0 0.909620 9.151816 12.212942 30 6 0 1.251718 8.616370 10.983030 31 6 0 -0.114414 8.912075 14.430044 32 1 0 4.500541 5.453286 0.510656 33 1 0 5.907953 8.892208 2.387990 34 1 0 0.829449 6.475515 4.642601 35 1 0 -0.577602 10.416296 4.500443 36 1 0 3.614134 8.436778 6.691010 37 1 0 0.524754 4.685892 9.358410 38 1 0 0.018108 5.479771 11.399688 39 1 0 -0.592887 6.424925 13.579534 40 1 0 1.156419 10.180370 12.449695 41 1 0 1.768374 9.220286 10.247905 42 1 0 5.254270 8.281078 4.805019 43 1 0 5.585828 6.551627 5.046396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220046 0.000000 3 F 5.968248 5.277675 0.000000 4 O 2.844444 4.941164 4.201222 0.000000 5 H 3.741583 5.165585 4.307102 0.981309 0.000000 6 N 7.591066 7.084762 4.046921 4.790250 4.065932 7 N 5.582117 6.119038 4.042485 2.738451 1.906826 8 N 5.633691 6.233327 2.971550 2.934999 2.478941 9 N 2.563294 5.674664 5.374586 4.200432 5.166619 10 N 9.356166 11.816095 12.316237 11.745319 12.724533 11 C 6.831179 6.639157 4.507387 3.997970 3.126256 12 C 6.899179 6.813461 2.996539 4.225686 3.718793 13 C 4.677324 6.147732 2.759942 2.414291 2.473311 14 C 3.359554 4.914063 2.964558 1.380167 1.915521 15 C 3.709548 3.696591 2.424019 2.484158 2.966557 16 C 3.605289 2.336933 3.596439 2.816348 3.211618 17 C 4.712544 1.342690 3.982211 4.138890 4.430662 18 C 5.632627 2.404963 3.561912 5.053051 5.374808 19 C 5.817931 3.570116 2.343115 4.847423 5.134545 20 C 5.124867 4.060547 1.354810 3.793059 4.076943 21 C 2.870447 4.867530 3.270155 2.402118 3.218930 22 C 1.744284 5.041838 4.697402 2.907093 3.875387 23 C 1.715803 6.063097 7.088768 4.511955 5.438600 24 C 2.544649 6.214484 6.694409 4.943119 5.918669 25 C 3.990983 7.241595 7.747599 6.396772 7.375025 26 C 4.709917 8.107113 9.081877 7.369666 8.334116 27 C 6.083626 9.195799 10.124811 8.699614 9.670736 28 C 6.771234 9.509479 10.016707 9.166797 10.146219 29 C 6.299687 8.789900 8.829650 8.412444 9.382630 30 C 4.983839 7.644742 7.617815 7.029084 7.998681 31 C 8.201455 10.769988 11.273605 10.593136 11.572495 32 H 7.344888 6.952150 5.484227 4.581055 3.628877 33 H 7.405179 7.244653 2.704386 4.915676 4.562573 34 H 3.021828 2.588137 4.470169 2.446277 2.848758 35 H 6.253557 2.678360 4.492657 6.023045 6.396035 36 H 3.736231 5.610195 3.080676 3.329115 4.064904 37 H 2.446172 6.671707 8.122824 5.281421 6.152206 38 H 4.436253 8.101929 9.417615 7.231700 8.163572 39 H 6.781617 9.949185 11.138514 9.495727 10.454177 40 H 7.123348 9.274517 8.971243 9.024814 9.977325 41 H 4.914167 7.233033 6.693571 6.572353 7.514839 42 H 5.277912 6.488180 2.223452 3.351338 3.508537 43 H 4.675465 6.978540 3.801551 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633502 6.149437 0.000000 10 N 15.709129 14.235899 13.659404 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439642 12 C 1.319465 2.198255 1.341084 7.206127 14.606448 13 C 3.609266 2.432316 1.453140 4.883704 12.305929 14 C 4.483623 2.897372 2.443701 3.775356 11.366890 15 C 4.979092 3.820502 3.322888 3.616139 10.990141 16 C 5.603404 4.325787 4.244954 4.047957 11.164828 17 C 6.213405 5.297464 5.185950 4.847226 11.416505 18 C 6.500181 5.970748 5.560332 5.113770 11.274161 19 C 5.738715 5.446313 4.776191 5.062177 11.470791 20 C 4.827307 4.349556 3.566900 4.539912 11.489781 21 C 5.803856 4.365337 3.776259 2.407746 9.942122 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185051 7.243850 7.167196 2.301982 7.770076 24 C 9.314521 7.569932 7.250276 1.377211 6.861947 25 C 10.647169 8.982329 8.575869 2.457462 5.387564 26 C 11.821602 10.041532 9.746341 3.742172 4.826969 27 C 13.057442 11.341229 10.977080 4.877122 3.506036 28 C 13.241724 11.693387 11.178234 5.071625 2.591407 29 C 12.212094 10.805471 10.180862 4.217514 3.507910 30 C 10.884270 9.434233 8.843484 2.833379 4.829401 31 C 14.601945 13.098170 12.545896 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209133 33 H 2.146849 3.227252 2.130205 7.348908 14.522745 34 H 5.891922 4.292577 4.494135 4.143764 11.261390 35 H 7.545163 7.054337 6.641088 5.534012 11.012343 36 H 6.065609 4.910971 4.057119 2.556409 9.688561 37 H 10.036435 8.012954 8.054077 3.344586 7.738184 38 H 11.858611 9.955041 9.802321 4.101966 5.627792 39 H 13.965191 12.178626 11.883573 5.842833 3.485909 40 H 12.534168 11.280850 10.550603 4.846631 3.489213 41 H 10.109413 8.807091 8.109441 2.452050 5.647629 42 H 3.933077 3.308094 2.067046 4.951133 12.111008 43 H 4.152173 2.771943 2.082400 5.052843 12.335063 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540739 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745275 4.148146 2.689212 1.559068 0.000000 16 C 5.149745 5.060942 3.900204 2.590422 1.483216 17 C 5.901265 5.761786 4.990851 3.821352 2.454761 18 C 6.482984 5.909525 5.304305 4.364450 2.818431 19 C 5.934558 4.986824 4.492690 3.866261 2.424448 20 C 4.979184 3.930342 3.169306 2.667260 1.473139 21 C 5.513115 4.808526 2.595698 1.470995 1.576550 22 C 6.628352 6.181036 3.869447 2.619280 2.688815 23 C 8.499573 8.397461 6.063949 4.791380 4.901581 24 C 8.811912 8.385906 6.018198 4.834593 4.749608 25 C 10.215440 9.658280 7.290321 6.184934 5.985373 26 C 11.294865 10.883302 8.485610 7.339863 7.199703 27 C 12.588261 12.073452 9.681028 8.584639 8.373858 28 C 12.909648 12.179291 9.843985 8.843321 8.524154 29 C 11.984775 11.104894 8.840753 7.917757 7.532728 30 C 10.620409 9.802203 7.516773 6.550383 6.205291 31 C 14.307138 13.514999 11.199302 10.235782 9.880948 32 H 1.080485 3.134299 4.463472 4.898274 5.531672 33 H 3.148315 1.079842 2.883101 4.049063 4.420976 34 H 5.199409 5.468770 4.173130 2.767750 2.221615 35 H 7.550247 6.961062 6.335666 5.358981 3.802494 36 H 5.990909 4.920183 2.755597 2.180561 2.208130 37 H 9.262749 9.314582 7.004134 5.731684 5.879487 38 H 11.217449 11.002296 8.604369 7.405407 7.370721 39 H 13.435942 13.014316 10.604708 9.483070 9.309760 40 H 12.417732 11.380697 9.210544 8.390058 7.932049 41 H 9.948847 8.986749 6.786719 5.913595 5.501502 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888874 3.185799 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635575 2.647831 22 C 3.126718 4.172560 4.688120 4.609440 3.885941 23 C 4.788989 5.656714 6.388806 6.668651 6.161774 24 C 4.881492 5.633266 6.062119 6.221288 5.788948 25 C 6.133642 6.713273 6.954209 7.133637 6.847716 26 C 7.192568 7.748899 8.099903 8.398779 8.144067 27 C 8.398819 8.854498 9.072092 9.367167 9.201488 28 C 8.691142 9.058927 9.053556 9.246723 9.154671 29 C 7.844249 8.196894 8.049551 8.119141 8.028258 30 C 6.538567 6.990638 6.940261 6.985914 6.796433 31 C 10.052814 10.349813 10.260914 10.456570 10.431954 32 H 5.707297 6.396445 7.105504 6.703246 5.843658 33 H 5.499248 6.099103 5.993754 4.899126 3.900056 34 H 1.081341 2.107254 3.397016 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387562 4.376971 3.700228 2.720747 37 H 5.620606 6.437068 7.257038 7.639042 7.172959 38 H 7.233048 7.853295 8.387048 8.761747 8.454744 39 H 9.252407 9.702971 9.991497 10.350758 10.192333 40 H 8.343341 8.615915 8.291000 8.269769 8.245841 41 H 5.998789 6.436777 6.242784 6.143866 5.941588 42 H 4.295640 5.226572 5.241830 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101417 4.727601 3.027535 2.508233 1.398955 27 C 7.280592 5.975322 4.409816 3.777439 2.419830 28 C 7.444234 6.306778 5.214921 4.270555 2.796157 29 C 6.472918 5.509851 4.953684 3.761356 2.419432 30 C 5.114798 4.125741 3.772323 2.483433 1.398198 31 C 8.819984 7.723163 6.625724 5.704825 4.230439 32 H 6.346466 7.349428 9.047313 9.483745 10.918717 33 H 5.014462 6.460419 8.787083 8.611535 9.788022 34 H 2.965860 3.099621 4.347836 4.738501 6.080121 35 H 4.882071 5.318204 6.780141 6.366884 7.077226 36 H 1.084846 2.122314 4.471730 3.899890 4.927741 37 H 4.931526 3.482425 1.079472 2.207470 2.944400 38 H 6.306629 4.853566 2.728394 2.737250 2.159562 39 H 8.227488 6.870787 5.070039 4.651817 3.402507 40 H 6.926188 6.141514 5.894712 4.628747 3.402129 41 H 4.449040 3.719564 4.034853 2.670157 2.141784 42 H 2.762320 4.151344 6.480837 6.206920 7.346635 43 H 3.051539 4.062905 6.029325 6.066406 7.330793 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418753 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254924 13.654643 12.787389 11.411860 33 H 11.073924 12.193841 12.177028 11.026351 9.779127 34 H 6.997264 8.275428 8.737810 8.029886 6.705416 35 H 8.162163 9.020732 8.931257 7.955713 6.972093 36 H 6.257549 7.314507 7.289800 6.190105 4.902519 37 H 2.915357 4.251228 5.292354 5.314222 4.314687 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624304 9.729916 9.737921 8.632003 7.368898 43 H 8.451738 9.652866 9.877458 8.943561 7.634873 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464040 4.163096 0.000000 34 H 10.130239 5.620929 6.059280 0.000000 35 H 10.053567 8.144777 6.989114 4.186854 0.000000 36 H 8.603524 6.919806 4.897449 3.974544 5.127155 37 H 6.632544 9.730289 9.760056 5.053162 7.592929 38 H 4.580539 11.775565 11.293614 6.878082 8.504336 39 H 2.671745 14.059966 13.175700 9.049551 9.917720 40 H 2.673083 13.269104 11.201533 8.647750 8.139600 41 H 4.596757 10.792082 8.889432 6.311480 6.321974 42 H 11.039114 5.196736 2.577365 4.781785 6.217929 43 H 11.230197 4.791360 3.556573 4.774095 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621703 2.248055 0.000000 39 H 8.318554 4.700132 2.453235 0.000000 40 H 6.499456 6.335956 4.949131 4.294179 0.000000 41 H 4.083162 4.785240 4.287364 4.948672 2.478736 42 H 2.504246 7.485122 8.874366 10.706384 8.879232 43 H 3.185299 6.905715 8.515439 10.535986 9.359288 41 42 43 41 H 0.000000 42 H 6.531354 0.000000 43 H 6.982148 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185742 0.0636833 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3573837876 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000007 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1758. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3003 2928. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1758. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2418 1970. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000780 0.000000152 -0.000000266 2 9 0.000000367 0.000001408 -0.000000233 3 9 0.000001013 -0.000000248 0.000000320 4 8 -0.000000459 -0.000000103 -0.000000105 5 1 -0.000000486 -0.000000134 -0.000000125 6 7 0.000000418 -0.000000497 0.000000185 7 7 -0.000000180 -0.000000289 0.000000069 8 7 0.000000137 -0.000000592 0.000000180 9 7 -0.000000128 -0.000000118 -0.000000081 10 7 -0.000000111 0.000000036 -0.000000017 11 6 -0.000000042 -0.000000354 0.000000051 12 6 0.000000496 -0.000000676 0.000000405 13 6 0.000000087 -0.000000692 0.000000160 14 6 -0.000000035 -0.000000273 0.000000051 15 6 0.000000280 0.000000077 0.000000062 16 6 0.000000136 0.000000633 -0.000000117 17 6 0.000000588 0.000001035 -0.000000074 18 6 0.000000921 0.000000819 0.000000085 19 6 0.000000950 0.000000538 0.000000181 20 6 0.000000848 0.000000035 0.000000263 21 6 0.000000047 -0.000000229 0.000000082 22 6 -0.000000244 -0.000000059 -0.000000049 23 6 -0.000000870 0.000000149 -0.000000291 24 6 -0.000000469 0.000000070 -0.000000130 25 6 -0.000000411 0.000000045 -0.000000113 26 6 -0.000000718 0.000000170 -0.000000238 27 6 -0.000000646 0.000000144 -0.000000241 28 6 -0.000000244 0.000000032 -0.000000100 29 6 0.000000075 -0.000000090 0.000000028 30 6 -0.000000007 -0.000000080 0.000000017 31 6 -0.000000165 0.000000028 -0.000000051 32 1 -0.000000198 -0.000000159 -0.000000028 33 1 0.000000809 -0.000000803 0.000000422 34 1 -0.000000184 0.000000695 -0.000000213 35 1 0.000001184 0.000001126 0.000000035 36 1 0.000000300 -0.000000469 0.000000198 37 1 -0.000001174 0.000000301 -0.000000409 38 1 -0.000001054 0.000000278 -0.000000370 39 1 -0.000000919 0.000000269 -0.000000327 40 1 0.000000404 -0.000000194 0.000000169 41 1 0.000000262 -0.000000189 0.000000126 42 1 0.000000400 -0.000000840 0.000000313 43 1 -0.000000200 -0.000000953 0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001408 RMS 0.000000455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000028 Search for a local minimum. Step number 136 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -2.73D-12 DEPred=-1.49D-11 R= 1.83D-01 Trust test= 1.83D-01 RLast= 2.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.77196190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72531 0.27469 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 0.00000 -0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 -0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 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0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D110 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.674064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681364 5.296130 7.291137 2 9 0 -1.137521 7.905095 3.756156 3 9 0 3.818405 9.714329 3.895177 4 8 0 3.133371 5.687215 4.876683 5 1 0 3.391117 5.429054 3.965701 6 7 0 5.358888 7.366245 0.981247 7 7 0 4.540777 5.973077 2.545030 8 7 0 5.011676 7.104835 3.122675 9 7 0 2.004550 7.550145 8.468184 10 7 0 -0.402278 9.353921 15.460018 11 6 0 4.769117 6.181532 1.262302 12 6 0 5.489065 7.920769 2.171434 13 6 0 4.924412 7.275501 4.563117 14 6 0 3.515673 7.001713 5.052186 15 6 0 2.372628 8.051841 4.905983 16 6 0 1.032760 7.532473 4.538647 17 6 0 0.076663 8.366411 4.096393 18 6 0 0.271878 9.799045 4.214840 19 6 0 1.548702 10.216438 4.189316 20 6 0 2.586023 9.405639 4.365768 21 6 0 3.013406 7.630597 6.283469 22 6 0 2.262695 6.939583 7.351494 23 6 0 1.047634 5.495998 8.873041 24 6 0 1.313247 6.747712 9.348475 25 6 0 0.937734 7.291088 10.666801 26 6 0 0.270580 6.511151 11.617421 27 6 0 -0.076289 7.036730 12.849147 28 6 0 0.242466 8.363437 13.153801 29 6 0 0.909616 9.151817 12.212940 30 6 0 1.251715 8.616371 10.983028 31 6 0 -0.114416 8.912076 14.430043 32 1 0 4.500537 5.453289 0.510654 33 1 0 5.907954 8.892208 2.387990 34 1 0 0.829449 6.475516 4.642602 35 1 0 -0.577600 10.416296 4.500443 36 1 0 3.614136 8.436777 6.691011 37 1 0 0.524755 4.685891 9.358411 38 1 0 0.018114 5.479768 11.399691 39 1 0 -0.592882 6.424924 13.579536 40 1 0 1.156412 10.180373 12.449691 41 1 0 1.768368 9.220288 10.247902 42 1 0 5.254271 8.281076 4.805019 43 1 0 5.585828 6.551624 5.046395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220048 0.000000 3 F 5.968247 5.277676 0.000000 4 O 2.844444 4.941163 4.201222 0.000000 5 H 3.741584 5.165583 4.307103 0.981309 0.000000 6 N 7.591066 7.084759 4.046922 4.790250 4.065932 7 N 5.582117 6.119035 4.042485 2.738451 1.906826 8 N 5.633691 6.233325 2.971551 2.934999 2.478941 9 N 2.563294 5.674664 5.374584 4.200432 5.166619 10 N 9.356166 11.816093 12.316234 11.745319 12.724533 11 C 6.831179 6.639153 4.507387 3.997970 3.126256 12 C 6.899179 6.813459 2.996540 4.225686 3.718793 13 C 4.677324 6.147732 2.759942 2.414291 2.473311 14 C 3.359555 4.914062 2.964557 1.380167 1.915521 15 C 3.709548 3.696591 2.424019 2.484158 2.966557 16 C 3.605290 2.336933 3.596439 2.816347 3.211617 17 C 4.712546 1.342690 3.982211 4.138890 4.430661 18 C 5.632628 2.404963 3.561912 5.053051 5.374807 19 C 5.817932 3.570116 2.343115 4.847423 5.134545 20 C 5.124867 4.060547 1.354810 3.793059 4.076943 21 C 2.870447 4.867530 3.270154 2.402118 3.218930 22 C 1.744284 5.041838 4.697401 2.907093 3.875387 23 C 1.715803 6.063098 7.088767 4.511955 5.438601 24 C 2.544649 6.214485 6.694408 4.943119 5.918670 25 C 3.990983 7.241595 7.747596 6.396772 7.375025 26 C 4.709917 8.107115 9.081876 7.369667 8.334116 27 C 6.083626 9.195801 10.124809 8.699615 9.670736 28 C 6.771235 9.509477 10.016704 9.166797 10.146220 29 C 6.299687 8.789896 8.829646 8.412444 9.382631 30 C 4.983839 7.644739 7.617811 7.029085 7.998682 31 C 8.201455 10.769987 11.273602 10.593136 11.572496 32 H 7.344888 6.952146 5.484228 4.581055 3.628877 33 H 7.405180 7.244652 2.704387 4.915676 4.562573 34 H 3.021829 2.588137 4.470169 2.446276 2.848757 35 H 6.253558 2.678359 4.492657 6.023045 6.396034 36 H 3.736231 5.610196 3.080674 3.329115 4.064904 37 H 2.446172 6.671708 8.122823 5.281422 6.152206 38 H 4.436253 8.101933 9.417614 7.231701 8.163573 39 H 6.781617 9.949188 11.138513 9.495727 10.454178 40 H 7.123348 9.274512 8.971239 9.024815 9.977325 41 H 4.914167 7.233028 6.693567 6.572353 7.514839 42 H 5.277912 6.488180 2.223452 3.351338 3.508537 43 H 4.675465 6.978539 3.801550 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633502 6.149437 0.000000 10 N 15.709128 14.235899 13.659404 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439641 12 C 1.319465 2.198255 1.341084 7.206127 14.606447 13 C 3.609266 2.432315 1.453140 4.883704 12.305929 14 C 4.483623 2.897371 2.443701 3.775356 11.366890 15 C 4.979091 3.820501 3.322888 3.616138 10.990139 16 C 5.603403 4.325785 4.244953 4.047956 11.164826 17 C 6.213403 5.297461 5.185948 4.847226 11.416503 18 C 6.500178 5.970745 5.560331 5.113770 11.274158 19 C 5.738713 5.446311 4.776190 5.062177 11.470788 20 C 4.827307 4.349555 3.566900 4.539911 11.489778 21 C 5.803855 4.365337 3.776259 2.407746 9.942122 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185051 7.243851 7.167196 2.301982 7.770076 24 C 9.314521 7.569932 7.250276 1.377211 6.861947 25 C 10.647169 8.982329 8.575869 2.457462 5.387564 26 C 11.821602 10.041533 9.746341 3.742172 4.826969 27 C 13.057442 11.341229 10.977080 4.877122 3.506036 28 C 13.241723 11.693387 11.178234 5.071625 2.591407 29 C 12.212093 10.805471 10.180862 4.217514 3.507909 30 C 10.884270 9.434233 8.843484 2.833379 4.829401 31 C 14.601944 13.098171 12.545897 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209133 33 H 2.146849 3.227252 2.130206 7.348908 14.522745 34 H 5.891921 4.292576 4.494134 4.143763 11.261388 35 H 7.545161 7.054334 6.641087 5.534012 11.012341 36 H 6.065608 4.910971 4.057118 2.556409 9.688561 37 H 10.036435 8.012955 8.054077 3.344586 7.738185 38 H 11.858611 9.955042 9.802321 4.101966 5.627792 39 H 13.965191 12.178627 11.883573 5.842833 3.485909 40 H 12.534167 11.280850 10.550603 4.846631 3.489213 41 H 10.109412 8.807091 8.109442 2.452050 5.647629 42 H 3.933077 3.308094 2.067046 4.951133 12.111009 43 H 4.152173 2.771943 2.082400 5.052844 12.335065 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745274 4.148146 2.689212 1.559069 0.000000 16 C 5.149743 5.060941 3.900204 2.590422 1.483215 17 C 5.901262 5.761784 4.990850 3.821352 2.454760 18 C 6.482981 5.909524 5.304304 4.364450 2.818431 19 C 5.934556 4.986823 4.492690 3.866262 2.424448 20 C 4.979183 3.930342 3.169306 2.667261 1.473139 21 C 5.513115 4.808526 2.595698 1.470995 1.576550 22 C 6.628352 6.181036 3.869447 2.619280 2.688815 23 C 8.499573 8.397461 6.063949 4.791381 4.901581 24 C 8.811912 8.385906 6.018199 4.834593 4.749607 25 C 10.215440 9.658279 7.290322 6.184934 5.985372 26 C 11.294865 10.883302 8.485610 7.339863 7.199703 27 C 12.588261 12.073452 9.681028 8.584639 8.373858 28 C 12.909648 12.179291 9.843986 8.843321 8.524152 29 C 11.984774 11.104894 8.840754 7.917757 7.532726 30 C 10.620409 9.802203 7.516774 6.550383 6.205289 31 C 14.307137 13.514998 11.199303 10.235782 9.880947 32 H 1.080485 3.134299 4.463472 4.898273 5.531671 33 H 3.148315 1.079842 2.883101 4.049063 4.420976 34 H 5.199407 5.468770 4.173130 2.767750 2.221615 35 H 7.550243 6.961060 6.335666 5.358981 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004135 5.731684 5.879487 38 H 11.217449 11.002296 8.604368 7.405407 7.370722 39 H 13.435942 13.014316 10.604708 9.483070 9.309760 40 H 12.417731 11.380697 9.210546 8.390058 7.932046 41 H 9.948846 8.986749 6.786721 5.913595 5.501499 42 H 4.146602 2.668468 1.085590 2.172690 2.892509 43 H 3.888874 3.185799 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635576 2.647831 22 C 3.126718 4.172560 4.688121 4.609440 3.885941 23 C 4.788990 5.656716 6.388807 6.668651 6.161773 24 C 4.881492 5.633267 6.062119 6.221288 5.788947 25 C 6.133642 6.713272 6.954208 7.133636 6.847715 26 C 7.192569 7.748901 8.099905 8.398779 8.144066 27 C 8.398819 8.854499 9.072093 9.367167 9.201487 28 C 8.691141 9.058926 9.053555 9.246721 9.154669 29 C 7.844247 8.196890 8.049547 8.119137 8.028255 30 C 6.538564 6.990635 6.940257 6.985911 6.796430 31 C 10.052812 10.349811 10.260912 10.456568 10.431952 32 H 5.707294 6.396441 7.105501 6.703243 5.843657 33 H 5.499247 6.099103 5.993754 4.899126 3.900056 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376972 3.700228 2.720747 37 H 5.620607 6.437069 7.257039 7.639042 7.172959 38 H 7.233051 7.853299 8.387051 8.761749 8.454744 39 H 9.252408 9.702973 9.991498 10.350759 10.192332 40 H 8.343338 8.615910 8.290994 8.269764 8.245837 41 H 5.998786 6.436772 6.242778 6.143862 5.941584 42 H 4.295640 5.226572 5.241830 4.225632 2.928674 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101417 4.727601 3.027535 2.508233 1.398955 27 C 7.280592 5.975322 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214921 4.270555 2.796157 29 C 6.472918 5.509851 4.953684 3.761356 2.419432 30 C 5.114798 4.125741 3.772323 2.483433 1.398198 31 C 8.819984 7.723163 6.625724 5.704825 4.230439 32 H 6.346465 7.349428 9.047313 9.483745 10.918717 33 H 5.014462 6.460419 8.787083 8.611535 9.788022 34 H 2.965860 3.099620 4.347836 4.738501 6.080120 35 H 4.882072 5.318205 6.780143 6.366885 7.077226 36 H 1.084846 2.122314 4.471730 3.899890 4.927741 37 H 4.931526 3.482425 1.079472 2.207470 2.944400 38 H 6.306628 4.853566 2.728394 2.737250 2.159562 39 H 8.227488 6.870787 5.070039 4.651817 3.402507 40 H 6.926188 6.141514 5.894712 4.628747 3.402129 41 H 4.449040 3.719564 4.034853 2.670157 2.141784 42 H 2.762320 4.151344 6.480838 6.206920 7.346635 43 H 3.051539 4.062906 6.029326 6.066407 7.330794 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254924 13.654643 12.787388 11.411860 33 H 11.073924 12.193841 12.177028 11.026351 9.779127 34 H 6.997264 8.275428 8.737809 8.029884 6.705414 35 H 8.162165 9.020734 8.931256 7.955710 6.972089 36 H 6.257549 7.314507 7.289800 6.190106 4.902520 37 H 2.915357 4.251228 5.292354 5.314222 4.314687 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624304 9.729916 9.737922 8.632004 7.368899 43 H 8.451738 9.652867 9.877459 8.943563 7.634876 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464040 4.163096 0.000000 34 H 10.130238 5.620927 6.059280 0.000000 35 H 10.053565 8.144773 6.989114 4.186854 0.000000 36 H 8.603524 6.919805 4.897449 3.974544 5.127156 37 H 6.632544 9.730290 9.760056 5.053163 7.592930 38 H 4.580539 11.775565 11.293613 6.878084 8.504340 39 H 2.671745 14.059967 13.175700 9.049552 9.917722 40 H 2.673083 13.269103 11.201533 8.647746 8.139595 41 H 4.596757 10.792081 8.889433 6.311476 6.321968 42 H 11.039114 5.196736 2.577365 4.781785 6.217930 43 H 11.230199 4.791360 3.556573 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621702 2.248055 0.000000 39 H 8.318554 4.700133 2.453235 0.000000 40 H 6.499457 6.335956 4.949131 4.294179 0.000000 41 H 4.083163 4.785240 4.287364 4.948672 2.478736 42 H 2.504246 7.485122 8.874365 10.706384 8.879233 43 H 3.185299 6.905716 8.515438 10.535987 9.359291 41 42 43 41 H 0.000000 42 H 6.531356 0.000000 43 H 6.982151 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185742 0.0636833 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3574443314 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2457 2417. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 602. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2404 1989. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 1 cycles NFock= 1 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 -0.000000808 0.000000144 -0.000000278 2 9 0.000000346 0.000001394 -0.000000221 3 9 0.000000928 -0.000000265 0.000000262 4 8 -0.000000449 -0.000000117 -0.000000105 5 1 -0.000000467 -0.000000126 -0.000000087 6 7 0.000000461 -0.000000535 0.000000207 7 7 -0.000000118 -0.000000376 0.000000058 8 7 0.000000060 -0.000000560 0.000000169 9 7 -0.000000103 -0.000000088 0.000000002 10 7 -0.000000060 -0.000000006 0.000000053 11 6 0.000000092 -0.000000400 0.000000114 12 6 0.000000381 -0.000000582 0.000000299 13 6 0.000000045 -0.000000653 0.000000191 14 6 -0.000000083 -0.000000262 0.000000048 15 6 0.000000351 0.000000085 0.000000094 16 6 0.000000181 0.000000613 -0.000000113 17 6 0.000000486 0.000000912 -0.000000069 18 6 0.000000965 0.000000964 0.000000063 19 6 0.000001085 0.000000423 0.000000186 20 6 0.000000838 0.000000129 0.000000229 21 6 0.000000042 -0.000000188 0.000000047 22 6 -0.000000272 -0.000000080 -0.000000065 23 6 -0.000000860 0.000000174 -0.000000312 24 6 -0.000000496 0.000000038 -0.000000153 25 6 -0.000000420 0.000000050 -0.000000141 26 6 -0.000000893 0.000000217 -0.000000296 27 6 -0.000000748 0.000000298 -0.000000246 28 6 -0.000000244 0.000000061 -0.000000011 29 6 0.000000177 -0.000000193 0.000000190 30 6 0.000000124 -0.000000096 0.000000097 31 6 -0.000000141 -0.000000026 -0.000000287 32 1 -0.000000159 -0.000000174 -0.000000010 33 1 0.000000776 -0.000000788 0.000000421 34 1 -0.000000182 0.000000670 -0.000000219 35 1 0.000001135 0.000001147 0.000000069 36 1 0.000000286 -0.000000463 0.000000201 37 1 -0.000001160 0.000000308 -0.000000410 38 1 -0.000001144 0.000000300 -0.000000423 39 1 -0.000000980 0.000000292 -0.000000386 40 1 0.000000490 -0.000000249 0.000000188 41 1 0.000000337 -0.000000213 0.000000145 42 1 0.000000386 -0.000000828 0.000000311 43 1 -0.000000187 -0.000000948 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001394 RMS 0.000000462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000680 RMS 0.000000144 Search for a local minimum. Step number 137 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -7.28D-12 DEPred=-1.67D-12 R= 4.35D+00 Trust test= 4.35D+00 RLast= 8.41D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-6.68135716D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13973 0.86027 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 0.00000 -0.00000 3.24240 R3 2.53732 0.00000 -0.00000 0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 -0.00000 0.00000 -0.00000 2.55663 R8 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 0.00000 -0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 0.00000 2.74604 R13 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-0.00000 -0.00087 D109 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D110 3.14110 0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.281396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681359 5.296133 7.291135 2 9 0 -1.137524 7.905094 3.756155 3 9 0 3.818401 9.714329 3.895169 4 8 0 3.133371 5.687217 4.876684 5 1 0 3.391118 5.429054 3.965703 6 7 0 5.358896 7.366240 0.981249 7 7 0 4.540781 5.973075 2.545034 8 7 0 5.011678 7.104835 3.122677 9 7 0 2.004548 7.550148 8.468183 10 7 0 -0.402270 9.353915 15.460023 11 6 0 4.769125 6.181527 1.262305 12 6 0 5.489069 7.920766 2.171435 13 6 0 4.924410 7.275504 4.563119 14 6 0 3.515671 7.001715 5.052186 15 6 0 2.372626 8.051842 4.905981 16 6 0 1.032757 7.532472 4.538645 17 6 0 0.076660 8.366411 4.096391 18 6 0 0.271875 9.799045 4.214839 19 6 0 1.548698 10.216438 4.189313 20 6 0 2.586020 9.405640 4.365763 21 6 0 3.013402 7.630600 6.283468 22 6 0 2.262692 6.939586 7.351492 23 6 0 1.047630 5.496000 8.873039 24 6 0 1.313244 6.747714 9.348473 25 6 0 0.937733 7.291089 10.666800 26 6 0 0.270578 6.511152 11.617420 27 6 0 -0.076289 7.036729 12.849147 28 6 0 0.242470 8.363435 13.153803 29 6 0 0.909621 9.151816 12.212943 30 6 0 1.251717 8.616370 10.983030 31 6 0 -0.114410 8.912073 14.430047 32 1 0 4.500547 5.453283 0.510659 33 1 0 5.907957 8.892206 2.387990 34 1 0 0.829448 6.475516 4.642599 35 1 0 -0.577603 10.416296 4.500443 36 1 0 3.614131 8.436780 6.691009 37 1 0 0.524751 4.685893 9.358409 38 1 0 0.018109 5.479770 11.399688 39 1 0 -0.592883 6.424923 13.579536 40 1 0 1.156419 10.180370 12.449696 41 1 0 1.768372 9.220287 10.247904 42 1 0 5.254268 8.281080 4.805019 43 1 0 5.585826 6.551630 5.046399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220044 0.000000 3 F 5.968248 5.277674 0.000000 4 O 2.844443 4.941164 4.201222 0.000000 5 H 3.741583 5.165586 4.307102 0.981309 0.000000 6 N 7.591066 7.084768 4.046922 4.790250 4.065932 7 N 5.582116 6.119041 4.042484 2.738450 1.906826 8 N 5.633690 6.233329 2.971551 2.934999 2.478941 9 N 2.563294 5.674664 5.374588 4.200431 5.166618 10 N 9.356166 11.816099 12.316241 11.745318 12.724532 11 C 6.831179 6.639162 4.507387 3.997970 3.126256 12 C 6.899179 6.813466 2.996541 4.225686 3.718793 13 C 4.677324 6.147733 2.759942 2.414291 2.473311 14 C 3.359554 4.914063 2.964558 1.380167 1.915521 15 C 3.709547 3.696591 2.424019 2.484158 2.966557 16 C 3.605288 2.336933 3.596438 2.816348 3.211619 17 C 4.712542 1.342690 3.982210 4.138891 4.430663 18 C 5.632625 2.404963 3.561912 5.053052 5.374809 19 C 5.817929 3.570115 2.343115 4.847423 5.134545 20 C 5.124866 4.060547 1.354810 3.793059 4.076943 21 C 2.870447 4.867529 3.270156 2.402118 3.218930 22 C 1.744284 5.041837 4.697403 2.907092 3.875387 23 C 1.715803 6.063096 7.088770 4.511955 5.438600 24 C 2.544649 6.214484 6.694411 4.943118 5.918669 25 C 3.990983 7.241596 7.747601 6.396771 7.375024 26 C 4.709917 8.107114 9.081880 7.369666 8.334115 27 C 6.083626 9.195802 10.124815 8.699613 9.670735 28 C 6.771234 9.509481 10.016711 9.166796 10.146219 29 C 6.299687 8.789902 8.829654 8.412444 9.382630 30 C 4.983840 7.644744 7.617818 7.029084 7.998681 31 C 8.201455 10.769992 11.273609 10.593136 11.572495 32 H 7.344887 6.952155 5.484227 4.581055 3.628877 33 H 7.405180 7.244658 2.704389 4.915677 4.562573 34 H 3.021827 2.588137 4.470168 2.446277 2.848758 35 H 6.253554 2.678360 4.492657 6.023045 6.396036 36 H 3.736231 5.610194 3.080678 3.329115 4.064904 37 H 2.446172 6.671706 8.122825 5.281421 6.152205 38 H 4.436252 8.101930 9.417617 7.231700 8.163572 39 H 6.781617 9.949188 11.138517 9.495726 10.454176 40 H 7.123348 9.274519 8.971247 9.024814 9.977325 41 H 4.914168 7.233033 6.693575 6.572353 7.514840 42 H 5.277912 6.488180 2.223453 3.351338 3.508537 43 H 4.675465 6.978541 3.801551 2.605868 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206075 6.633501 6.149437 0.000000 10 N 15.709131 14.235898 13.659404 7.611319 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439642 12 C 1.319465 2.198255 1.341084 7.206128 14.606449 13 C 3.609266 2.432315 1.453140 4.883703 12.305927 14 C 4.483624 2.897371 2.443701 3.775356 11.366890 15 C 4.979094 3.820502 3.322889 3.616140 10.990143 16 C 5.603408 4.325787 4.244956 4.047958 11.164831 17 C 6.213411 5.297466 5.185952 4.847226 11.416509 18 C 6.500187 5.970750 5.560335 5.113769 11.274164 19 C 5.738721 5.446315 4.776193 5.062177 11.470794 20 C 4.827311 4.349557 3.566901 4.539913 11.489784 21 C 5.803857 4.365337 3.776259 2.407746 9.942122 22 C 7.095669 5.406096 5.046495 1.298624 8.870134 23 C 9.185051 7.243849 7.167195 2.301982 7.770076 24 C 9.314522 7.569931 7.250275 1.377211 6.861947 25 C 10.647171 8.982328 8.575869 2.457463 5.387564 26 C 11.821603 10.041531 9.746340 3.742172 4.826969 27 C 13.057443 11.341228 10.977079 4.877123 3.506036 28 C 13.241725 11.693386 11.178234 5.071625 2.591407 29 C 12.212096 10.805470 10.180862 4.217515 3.507910 30 C 10.884272 9.434232 8.843484 2.833379 4.829401 31 C 14.601947 13.098170 12.545896 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130205 7.348910 14.522747 34 H 5.891924 4.292577 4.494135 4.143765 11.261393 35 H 7.545170 7.054339 6.641090 5.534010 11.012347 36 H 6.065610 4.910971 4.057119 2.556408 9.688561 37 H 10.036435 8.012953 8.054076 3.344586 7.738184 38 H 11.858611 9.955040 9.802320 4.101966 5.627792 39 H 13.965192 12.178625 11.883572 5.842833 3.485909 40 H 12.534170 11.280850 10.550603 4.846631 3.489213 41 H 10.109415 8.807091 8.109442 2.452051 5.647630 42 H 3.933077 3.308094 2.067046 4.951133 12.111007 43 H 4.152172 2.771944 2.082400 5.052841 12.335059 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610772 1.516144 0.000000 15 C 4.745277 4.148148 2.689211 1.559068 0.000000 16 C 5.149747 5.060945 3.900205 2.590423 1.483216 17 C 5.901270 5.761790 4.990851 3.821353 2.454761 18 C 6.482989 5.909530 5.304305 4.364450 2.818431 19 C 5.934562 4.986829 4.492690 3.866261 2.424448 20 C 4.979186 3.930346 3.169305 2.667260 1.473139 21 C 5.513116 4.808527 2.595698 1.470995 1.576550 22 C 6.628352 6.181037 3.869446 2.619280 2.688815 23 C 8.499573 8.397462 6.063948 4.791380 4.901581 24 C 8.811912 8.385907 6.018198 4.834593 4.749609 25 C 10.215440 9.658280 7.290320 6.184934 5.985375 26 C 11.294864 10.883303 8.485608 7.339862 7.199705 27 C 12.588261 12.073453 9.681027 8.584638 8.373860 28 C 12.909649 12.179292 9.843984 8.843321 8.524156 29 C 11.984775 11.104895 8.840752 7.917757 7.532730 30 C 10.620410 9.802205 7.516772 6.550383 6.205293 31 C 14.307138 13.515000 11.199301 10.235782 9.880950 32 H 1.080485 3.134299 4.463472 4.898274 5.531673 33 H 3.148315 1.079842 2.883101 4.049064 4.420979 34 H 5.199410 5.468772 4.173130 2.767751 2.221615 35 H 7.550252 6.961067 6.335666 5.358981 3.802493 36 H 5.990910 4.920184 2.755597 2.180561 2.208130 37 H 9.262749 9.314582 7.004134 5.731683 5.879487 38 H 11.217448 11.002296 8.604367 7.405407 7.370722 39 H 13.435942 13.014317 10.604706 9.483069 9.309762 40 H 12.417733 11.380699 9.210543 8.390058 7.932051 41 H 9.948848 8.986751 6.786719 5.913596 5.501503 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888874 3.185798 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641399 3.734860 4.061694 3.635575 2.647831 22 C 3.126718 4.172559 4.688119 4.609439 3.885941 23 C 4.788989 5.656714 6.388805 6.668650 6.161774 24 C 4.881493 5.633266 6.062118 6.221288 5.788949 25 C 6.133644 6.713274 6.954209 7.133638 6.847718 26 C 7.192570 7.748901 8.099904 8.398780 8.144068 27 C 8.398821 8.854501 9.072094 9.367169 9.201490 28 C 8.691145 9.058930 9.053559 9.246725 9.154674 29 C 7.844252 8.196896 8.049553 8.119143 8.028260 30 C 6.538569 6.990639 6.940261 6.985915 6.796435 31 C 10.052817 10.349816 10.260917 10.456573 10.431957 32 H 5.707299 6.396449 7.105509 6.703250 5.843660 33 H 5.499251 6.099108 5.993760 4.899132 3.900060 34 H 1.081341 2.107254 3.397016 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387561 4.376970 3.700227 2.720748 37 H 5.620606 6.437067 7.257037 7.639041 7.172959 38 H 7.233050 7.853297 8.387049 8.761748 8.454745 39 H 9.252410 9.702974 9.991499 10.350760 10.192335 40 H 8.343344 8.615917 8.291001 8.269771 8.245843 41 H 5.998791 6.436778 6.242784 6.143867 5.941590 42 H 4.295639 5.226572 5.241829 4.225630 2.928673 43 H 4.685115 5.877658 6.282936 5.519404 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101417 4.727601 3.027535 2.508233 1.398955 27 C 7.280592 5.975322 4.409816 3.777439 2.419830 28 C 7.444234 6.306778 5.214921 4.270555 2.796157 29 C 6.472918 5.509852 4.953684 3.761356 2.419432 30 C 5.114798 4.125742 3.772323 2.483433 1.398198 31 C 8.819985 7.723163 6.625724 5.704825 4.230439 32 H 6.346466 7.349428 9.047312 9.483745 10.918717 33 H 5.014463 6.460421 8.787084 8.611536 9.788023 34 H 2.965860 3.099621 4.347836 4.738503 6.080123 35 H 4.882069 5.318202 6.780139 6.366883 7.077226 36 H 1.084846 2.122314 4.471730 3.899890 4.927741 37 H 4.931526 3.482425 1.079472 2.207470 2.944400 38 H 6.306628 4.853566 2.728394 2.737250 2.159562 39 H 8.227488 6.870787 5.070039 4.651817 3.402507 40 H 6.926188 6.141515 5.894712 4.628747 3.402129 41 H 4.449041 3.719564 4.034853 2.670157 2.141784 42 H 2.762320 4.151344 6.480837 6.206920 7.346634 43 H 3.051538 4.062904 6.029324 6.066404 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418753 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254924 13.654643 12.787390 11.411861 33 H 11.073925 12.193843 12.177030 11.026353 9.779129 34 H 6.997266 8.275431 8.737813 8.029889 6.705419 35 H 8.162164 9.020734 8.931259 7.955715 6.972093 36 H 6.257548 7.314507 7.289800 6.190105 4.902519 37 H 2.915356 4.251227 5.292354 5.314222 4.314687 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624303 9.729915 9.737920 8.632003 7.368898 43 H 8.451735 9.652863 9.877454 8.943558 7.634871 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464042 4.163096 0.000000 34 H 10.130243 5.620930 6.059283 0.000000 35 H 10.053569 8.144783 6.989120 4.186854 0.000000 36 H 8.603524 6.919806 4.897451 3.974544 5.127153 37 H 6.632543 9.730289 9.760057 5.053163 7.592926 38 H 4.580539 11.775564 11.293614 6.878084 8.504336 39 H 2.671745 14.059966 13.175701 9.049554 9.917722 40 H 2.673083 13.269105 11.201536 8.647752 8.139602 41 H 4.596757 10.792083 8.889435 6.311482 6.321973 42 H 11.039113 5.196736 2.577365 4.781785 6.217928 43 H 11.230193 4.791360 3.556572 4.774095 7.295312 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621702 2.248054 0.000000 39 H 8.318554 4.700132 2.453235 0.000000 40 H 6.499456 6.335956 4.949131 4.294179 0.000000 41 H 4.083162 4.785240 4.287364 4.948672 2.478736 42 H 2.504246 7.485122 8.874365 10.706383 8.879231 43 H 3.185297 6.905714 8.515436 10.535983 9.359285 41 42 43 41 H 0.000000 42 H 6.531354 0.000000 43 H 6.982146 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185740 0.0636833 0.0615257 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572868015 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2622 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1940. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1940 31. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 2 cycles NFock= 2 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 -0.000000777 0.000000139 -0.000000241 2 9 0.000000319 0.000001396 -0.000000262 3 9 0.000000949 -0.000000234 0.000000406 4 8 -0.000000470 -0.000000083 -0.000000124 5 1 -0.000000483 -0.000000127 -0.000000107 6 7 0.000000309 -0.000000438 0.000000185 7 7 -0.000000119 -0.000000381 0.000000017 8 7 0.000000160 -0.000000636 0.000000172 9 7 -0.000000126 -0.000000066 -0.000000053 10 7 -0.000000197 0.000000135 0.000000095 11 6 -0.000000074 -0.000000302 0.000000107 12 6 0.000000544 -0.000000654 0.000000351 13 6 0.000000098 -0.000000716 0.000000210 14 6 -0.000000047 -0.000000270 0.000000065 15 6 0.000000272 0.000000136 0.000000049 16 6 0.000000246 0.000000591 -0.000000052 17 6 0.000000504 0.000000988 -0.000000081 18 6 0.000000905 0.000000842 0.000000038 19 6 0.000001185 0.000000540 0.000000207 20 6 0.000000792 0.000000024 0.000000184 21 6 0.000000078 -0.000000240 0.000000042 22 6 -0.000000227 -0.000000093 -0.000000070 23 6 -0.000000844 0.000000143 -0.000000303 24 6 -0.000000504 0.000000027 -0.000000143 25 6 -0.000000381 0.000000048 -0.000000125 26 6 -0.000000770 0.000000148 -0.000000155 27 6 -0.000000609 0.000000448 -0.000000151 28 6 -0.000000295 0.000000121 0.000000071 29 6 -0.000000065 -0.000000243 0.000000259 30 6 0.000000017 -0.000000014 0.000000099 31 6 0.000000030 -0.000000261 -0.000000631 32 1 -0.000000208 -0.000000140 -0.000000018 33 1 0.000000798 -0.000000797 0.000000427 34 1 -0.000000198 0.000000690 -0.000000211 35 1 0.000001129 0.000001159 0.000000044 36 1 0.000000293 -0.000000476 0.000000197 37 1 -0.000001171 0.000000308 -0.000000409 38 1 -0.000001067 0.000000265 -0.000000395 39 1 -0.000000914 0.000000281 -0.000000401 40 1 0.000000415 -0.000000255 0.000000122 41 1 0.000000291 -0.000000197 0.000000105 42 1 0.000000403 -0.000000841 0.000000316 43 1 -0.000000193 -0.000000963 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001396 RMS 0.000000462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000490 RMS 0.000000072 Search for a local minimum. Step number 138 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= -6.82D-12 DEPred=-1.28D-11 R= 5.32D-01 Trust test= 5.32D-01 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-7.61422083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.95413 0.04587 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 0.00000 -0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 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D109 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 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 0.000023 0.000004 NO Predicted change in Energy=-1.572252D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681391 5.296116 7.291150 2 9 0 -1.137511 7.905088 3.756168 3 9 0 3.818417 9.714330 3.895203 4 8 0 3.133378 5.687210 4.876682 5 1 0 3.391117 5.429052 3.965698 6 7 0 5.358851 7.366267 0.981235 7 7 0 4.540765 5.973083 2.545018 8 7 0 5.011668 7.104838 3.122665 9 7 0 2.004565 7.550138 8.468189 10 7 0 -0.402318 9.353942 15.459996 11 6 0 4.769087 6.181550 1.262289 12 6 0 5.489043 7.920781 2.171425 13 6 0 4.924418 7.275493 4.563110 14 6 0 3.515683 7.001707 5.052188 15 6 0 2.372637 8.051837 4.905995 16 6 0 1.032769 7.532469 4.538662 17 6 0 0.076673 8.366406 4.096403 18 6 0 0.271887 9.799040 4.214846 19 6 0 1.548711 10.216436 4.189325 20 6 0 2.586031 9.405636 4.365782 21 6 0 3.013423 7.630587 6.283476 22 6 0 2.262715 6.939572 7.351502 23 6 0 1.047657 5.495987 8.873051 24 6 0 1.313261 6.747704 9.348481 25 6 0 0.937739 7.291086 10.666802 26 6 0 0.270569 6.511156 11.617416 27 6 0 -0.076311 7.036741 12.849137 28 6 0 0.242450 8.363445 13.153791 29 6 0 0.909617 9.151819 12.212936 30 6 0 1.251726 8.616367 10.983030 31 6 0 -0.114445 8.912091 14.430026 32 1 0 4.500498 5.453313 0.510639 33 1 0 5.907931 8.892219 2.387984 34 1 0 0.829457 6.475513 4.642621 35 1 0 -0.577592 10.416291 4.500444 36 1 0 3.614155 8.436765 6.691015 37 1 0 0.524780 4.685879 9.358423 38 1 0 0.018095 5.479775 11.399685 39 1 0 -0.592918 6.424940 13.579521 40 1 0 1.156417 10.180373 12.449688 41 1 0 1.768392 9.220278 10.247908 42 1 0 5.254283 8.281065 4.805017 43 1 0 5.585836 6.551611 5.046376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220061 0.000000 3 F 5.968245 5.277681 0.000000 4 O 2.844446 4.941157 4.201223 0.000000 5 H 3.741586 5.165572 4.307107 0.981309 0.000000 6 N 7.591065 7.084724 4.046919 4.790248 4.065932 7 N 5.582120 6.119015 4.042489 2.738452 1.906827 8 N 5.633691 6.233308 2.971550 2.934999 2.478941 9 N 2.563294 5.674661 5.374569 4.200434 5.166620 10 N 9.356166 11.816060 12.316205 11.745322 12.724535 11 C 6.831180 6.639121 4.507388 3.997969 3.126256 12 C 6.899177 6.813433 2.996535 4.225684 3.718793 13 C 4.677324 6.147726 2.759939 2.414290 2.473309 14 C 3.359555 4.914060 2.964556 1.380167 1.915521 15 C 3.709552 3.696590 2.424018 2.484159 2.966558 16 C 3.605297 2.336933 3.596442 2.816345 3.211613 17 C 4.712558 1.342690 3.982215 4.138886 4.430652 18 C 5.632643 2.404962 3.561913 5.053049 5.374799 19 C 5.817943 3.570117 2.343114 4.847424 5.134541 20 C 5.124871 4.060547 1.354811 3.793059 4.076942 21 C 2.870447 4.867534 3.270145 2.402118 3.218929 22 C 1.744284 5.041843 4.697392 2.907094 3.875388 23 C 1.715803 6.063104 7.088759 4.511958 5.438603 24 C 2.544649 6.214482 6.694394 4.943122 5.918672 25 C 3.990984 7.241583 7.747578 6.396775 7.375027 26 C 4.709918 8.107093 9.081857 7.369671 8.334121 27 C 6.083627 9.195774 10.124788 8.699619 9.670740 28 C 6.771235 9.509453 10.016680 9.166800 10.146222 29 C 6.299687 8.789881 8.829622 8.412446 9.382632 30 C 4.983839 7.644731 7.617790 7.029086 7.998682 31 C 8.201455 10.769957 11.273575 10.593139 11.572498 32 H 7.344890 6.952108 5.484230 4.581055 3.628877 33 H 7.405176 7.244626 2.704375 4.915674 4.562572 34 H 3.021832 2.588136 4.470174 2.446274 2.848756 35 H 6.253578 2.678357 4.492657 6.023045 6.396028 36 H 3.736230 5.610200 3.080659 3.329115 4.064904 37 H 2.446172 6.671715 8.122816 5.281424 6.152209 38 H 4.436254 8.101909 9.417598 7.231707 8.163579 39 H 6.781618 9.949155 11.138491 9.495732 10.454182 40 H 7.123347 9.274498 8.971212 9.024815 9.977325 41 H 4.914167 7.233028 6.693545 6.572353 7.514839 42 H 5.277910 6.488180 2.223448 3.351337 3.508536 43 H 4.675464 6.978534 3.801547 2.605865 2.691615 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206067 6.633504 6.149438 0.000000 10 N 15.709120 14.235902 13.659408 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838407 15.439637 12 C 1.319465 2.198255 1.341084 7.206123 14.606443 13 C 3.609266 2.432315 1.453140 4.883710 12.305941 14 C 4.483619 2.897371 2.443699 3.775357 11.366890 15 C 4.979079 3.820498 3.322884 3.616132 10.990122 16 C 5.603384 4.325776 4.244945 4.047948 11.164800 17 C 6.213370 5.297444 5.185933 4.847223 11.416474 18 C 6.500141 5.970727 5.560315 5.113771 11.274132 19 C 5.738682 5.446299 4.776178 5.062177 11.470764 20 C 4.827289 4.349550 3.566893 4.539903 11.489755 21 C 5.803849 4.365336 3.776257 2.407746 9.942120 22 C 7.095663 5.406098 5.046495 1.298624 8.870133 23 C 9.185048 7.243854 7.167198 2.301982 7.770076 24 C 9.314517 7.569935 7.250278 1.377212 6.861946 25 C 10.647164 8.982332 8.575872 2.457462 5.387563 26 C 11.821599 10.041539 9.746347 3.742173 4.826969 27 C 13.057438 11.341235 10.977086 4.877122 3.506035 28 C 13.241716 11.693391 11.178238 5.071625 2.591407 29 C 12.212084 10.805472 10.180863 4.217514 3.507908 30 C 10.884261 9.434234 8.843484 2.833378 4.829400 31 C 14.601936 13.098174 12.545900 6.472142 1.157126 32 H 2.148866 2.100115 3.132334 8.599359 16.209127 33 H 2.146849 3.227252 2.130206 7.348902 14.522738 34 H 5.891910 4.292572 4.494130 4.143750 11.261359 35 H 7.545121 7.054315 6.641072 5.534019 11.012315 36 H 6.065602 4.910970 4.057116 2.556411 9.688565 37 H 10.036434 8.012959 8.054080 3.344586 7.738185 38 H 11.858610 9.955050 9.802329 4.101967 5.627791 39 H 13.965188 12.178634 11.883581 5.842833 3.485909 40 H 12.534156 11.280850 10.550603 4.846630 3.489212 41 H 10.109401 8.807090 8.109440 2.452049 5.647628 42 H 3.933078 3.308094 2.067046 4.951137 12.111019 43 H 4.152175 2.771941 2.082400 5.052858 12.335093 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075171 3.610767 1.516144 0.000000 15 C 4.745265 4.148136 2.689213 1.559070 0.000000 16 C 5.149727 5.060926 3.900202 2.590421 1.483215 17 C 5.901234 5.761759 4.990846 3.821351 2.454760 18 C 6.482950 5.909495 5.304302 4.364450 2.818431 19 C 5.934532 4.986799 4.492690 3.866264 2.424450 20 C 4.979170 3.930327 3.169306 2.667261 1.473139 21 C 5.513110 4.808520 2.595699 1.470994 1.576550 22 C 6.628349 6.181032 3.869449 2.619281 2.688814 23 C 8.499573 8.397459 6.063952 4.791382 4.901579 24 C 8.811910 8.385904 6.018205 4.834594 4.749602 25 C 10.215438 9.658276 7.290330 6.184935 5.985363 26 C 11.294865 10.883302 8.485621 7.339865 7.199692 27 C 12.588260 12.073451 9.681040 8.584641 8.373845 28 C 12.909645 12.179287 9.843996 8.843322 8.524138 29 C 11.984769 11.104888 8.840762 7.917757 7.532714 30 C 10.620404 9.802197 7.516780 6.550383 6.205279 31 C 14.307133 13.514994 11.199314 10.235783 9.880930 32 H 1.080485 3.134299 4.463471 4.898271 5.531662 33 H 3.148315 1.079842 2.883102 4.049059 4.420964 34 H 5.199399 5.468761 4.173128 2.767749 2.221614 35 H 7.550210 6.961032 6.335666 5.358984 3.802495 36 H 5.990905 4.920177 2.755599 2.180561 2.208129 37 H 9.262751 9.314581 7.004137 5.731685 5.879487 38 H 11.217452 11.002298 8.604381 7.405411 7.370711 39 H 13.435943 13.014317 10.604721 9.483073 9.309746 40 H 12.417724 11.380689 9.210552 8.390057 7.932033 41 H 9.948839 8.986741 6.786724 5.913594 5.501491 42 H 4.146602 2.668468 1.085590 2.172690 2.892512 43 H 3.888874 3.185802 1.093172 2.118526 3.548948 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412704 1.450716 0.000000 19 C 2.755342 2.366039 1.343558 0.000000 20 C 2.439522 2.729367 2.352193 1.328370 0.000000 21 C 2.641399 3.734865 4.061703 3.635583 2.647831 22 C 3.126717 4.172565 4.688129 4.609447 3.885939 23 C 4.788988 5.656720 6.388815 6.668657 6.161772 24 C 4.881484 5.633264 6.062121 6.221288 5.788940 25 C 6.133628 6.713262 6.954202 7.133630 6.847703 26 C 7.192551 7.748883 8.099891 8.398767 8.144052 27 C 8.398797 8.854477 9.072073 9.367150 9.201470 28 C 8.691120 9.058905 9.053537 9.246704 9.154651 29 C 7.844230 8.196876 8.049537 8.119125 8.028239 30 C 6.538551 6.990627 6.940253 6.985904 6.796417 31 C 10.052788 10.349786 10.260889 10.456547 10.431930 32 H 5.707277 6.396410 7.105466 6.703217 5.843644 33 H 5.499232 6.099078 5.993725 4.899100 3.900039 34 H 1.081341 2.107253 3.397015 3.836314 3.427509 35 H 3.303204 2.189370 1.088201 2.158217 3.323864 36 H 3.480508 4.387567 4.376981 3.700236 2.720746 37 H 5.620606 6.437075 7.257048 7.639049 7.172958 38 H 7.233032 7.853279 8.387036 8.761737 8.454731 39 H 9.252384 9.702946 9.991475 10.350739 10.192314 40 H 8.343321 8.615897 8.290984 8.269752 8.245820 41 H 5.998777 6.436771 6.242782 6.143861 5.941574 42 H 4.295640 5.226573 5.241833 4.225636 2.928678 43 H 4.685112 5.877653 6.282936 5.519407 4.196129 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101418 4.727601 3.027536 2.508233 1.398955 27 C 7.280592 5.975323 4.409817 3.777440 2.419830 28 C 7.444233 6.306778 5.214921 4.270555 2.796157 29 C 6.472917 5.509851 4.953685 3.761356 2.419431 30 C 5.114797 4.125741 3.772323 2.483433 1.398198 31 C 8.819983 7.723162 6.625724 5.704825 4.230438 32 H 6.346461 7.349425 9.047314 9.483743 10.918714 33 H 5.014454 6.460413 8.787079 8.611530 9.788017 34 H 2.965856 3.099615 4.347829 4.738488 6.080102 35 H 4.882083 5.318219 6.780157 6.366892 7.077225 36 H 1.084846 2.122315 4.471730 3.899892 4.927744 37 H 4.931526 3.482425 1.079472 2.207470 2.944401 38 H 6.306630 4.853567 2.728395 2.737251 2.159562 39 H 8.227488 6.870787 5.070039 4.651817 3.402507 40 H 6.926186 6.141513 5.894712 4.628747 3.402129 41 H 4.449038 3.719562 4.034853 2.670156 2.141784 42 H 2.762321 4.151345 6.480839 6.206924 7.346641 43 H 3.051543 4.062912 6.029333 6.066420 7.330813 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717997 2.453081 1.434282 2.453907 3.719632 32 H 11.931967 13.254923 13.654638 12.787382 11.411854 33 H 11.073922 12.193838 12.177023 11.026343 9.779119 34 H 6.997242 8.275403 8.737784 8.029863 6.705397 35 H 8.162154 9.020716 8.931240 7.955703 6.972091 36 H 6.257553 7.314511 7.289804 6.190108 4.902522 37 H 2.915358 4.251229 5.292355 5.314223 4.314688 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146225 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624313 9.729926 9.737930 8.632011 7.368903 43 H 8.451762 9.652893 9.877484 8.943584 7.634893 31 32 33 34 35 31 C 0.000000 32 H 15.066858 0.000000 33 H 13.464034 4.163096 0.000000 34 H 10.130210 5.620918 6.059270 0.000000 35 H 10.053543 8.144735 6.989084 4.186853 0.000000 36 H 8.603528 6.919801 4.897441 3.974541 5.127170 37 H 6.632544 9.730291 9.760053 5.053157 7.592945 38 H 4.580538 11.775567 11.293614 6.878060 8.504326 39 H 2.671744 14.059966 13.175698 9.049524 9.917699 40 H 2.673082 13.269095 11.201523 8.647727 8.139589 41 H 4.596756 10.792073 8.889422 6.311464 6.321980 42 H 11.039123 5.196736 2.577366 4.781786 6.217935 43 H 11.230226 4.791360 3.556577 4.774091 7.295316 36 37 38 39 40 36 H 0.000000 37 H 5.543325 0.000000 38 H 6.621708 2.248056 0.000000 39 H 8.318559 4.700134 2.453234 0.000000 40 H 6.499458 6.335957 4.949131 4.294179 0.000000 41 H 4.083163 4.785241 4.287364 4.948671 2.478735 42 H 2.504247 7.485123 8.874376 10.706395 8.879238 43 H 3.185305 6.905721 8.515463 10.536015 9.359310 41 42 43 41 H 0.000000 42 H 6.531357 0.000000 43 H 6.982163 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185754 0.0636834 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3582710090 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000035 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 86. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1688 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 86. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2838 106. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000759 0.000000119 -0.000000308 2 9 0.000000390 0.000001419 -0.000000205 3 9 0.000001006 -0.000000293 0.000000248 4 8 -0.000000469 -0.000000154 -0.000000070 5 1 -0.000000512 -0.000000127 -0.000000142 6 7 0.000000485 -0.000000545 0.000000309 7 7 -0.000000267 -0.000000353 0.000000028 8 7 0.000000293 -0.000000562 0.000000224 9 7 -0.000000172 -0.000000093 0.000000011 10 7 -0.000000007 -0.000000086 -0.000000176 11 6 0.000000001 -0.000000368 -0.000000019 12 6 0.000000395 -0.000000572 0.000000248 13 6 0.000000011 -0.000000612 0.000000177 14 6 -0.000000108 -0.000000238 0.000000160 15 6 0.000000402 0.000000028 0.000000078 16 6 -0.000000012 0.000000667 -0.000000193 17 6 0.000000579 0.000000891 -0.000000105 18 6 0.000001051 0.000001054 0.000000085 19 6 0.000000853 0.000000326 0.000000236 20 6 0.000000856 0.000000195 0.000000283 21 6 0.000000113 -0.000000211 0.000000100 22 6 -0.000000350 -0.000000089 -0.000000054 23 6 -0.000000899 0.000000242 -0.000000303 24 6 -0.000000429 0.000000064 -0.000000149 25 6 -0.000000438 0.000000030 -0.000000143 26 6 -0.000000707 0.000000177 -0.000000346 27 6 -0.000000719 -0.000000080 -0.000000333 28 6 -0.000000221 -0.000000023 -0.000000127 29 6 0.000000232 0.000000033 -0.000000163 30 6 0.000000018 -0.000000118 -0.000000051 31 6 -0.000000367 0.000000301 0.000000454 32 1 -0.000000176 -0.000000181 -0.000000023 33 1 0.000000822 -0.000000851 0.000000434 34 1 -0.000000162 0.000000643 -0.000000241 35 1 0.000001167 0.000001118 0.000000057 36 1 0.000000312 -0.000000453 0.000000215 37 1 -0.000001142 0.000000303 -0.000000402 38 1 -0.000001062 0.000000285 -0.000000373 39 1 -0.000000949 0.000000253 -0.000000285 40 1 0.000000442 -0.000000159 0.000000212 41 1 0.000000279 -0.000000210 0.000000157 42 1 0.000000421 -0.000000807 0.000000337 43 1 -0.000000199 -0.000000964 0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001419 RMS 0.000000464 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 0.000000065 Search for a local minimum. Step number 139 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= 5.41D-11 DEPred=-1.57D-11 R=-3.44D+00 Trust test=-3.44D+00 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21065 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-5.29469324D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520822D-03 Skip linear search -- no minimum in search direction. 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 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 -0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R17 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R20 2.06580 -0.00000 0.00000 -0.00000 -0.00000 2.06580 R21 2.94622 0.00000 0.00000 -0.00000 -0.00000 2.94621 R22 2.77978 -0.00000 0.00000 0.00000 0.00000 2.77978 R23 2.80287 0.00000 0.00000 0.00000 0.00000 2.80287 R24 2.78383 0.00000 0.00000 0.00000 0.00000 2.78383 R25 2.97925 0.00000 0.00000 0.00000 0.00000 2.97925 R26 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74146 0.00000 0.00000 0.00000 0.00000 2.74146 R29 2.53896 -0.00000 0.00000 -0.00000 -0.00000 2.53895 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51026 0.00000 0.00000 -0.00000 -0.00000 2.51026 R32 2.79126 -0.00000 0.00000 -0.00000 -0.00000 2.79126 R33 2.05006 0.00000 0.00000 -0.00000 -0.00000 2.05006 R34 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78647 -0.00000 0.00000 -0.00000 -0.00000 2.78647 R37 2.64364 -0.00000 0.00000 -0.00000 -0.00000 2.64364 R38 2.64221 0.00000 0.00000 -0.00000 -0.00000 2.64221 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R41 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R44 2.71040 0.00000 0.00000 0.00000 0.00000 2.71040 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R47 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A1 1.55224 -0.00000 0.00000 -0.00000 -0.00000 1.55224 A2 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A3 1.79634 0.00000 0.00000 0.00000 0.00000 1.79634 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.90655 -0.00000 0.00000 -0.00000 -0.00000 1.90655 A6 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A7 2.28238 0.00000 0.00000 -0.00000 -0.00000 2.28238 A8 1.95571 -0.00000 0.00000 -0.00000 -0.00000 1.95571 A9 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A10 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A11 2.12562 0.00000 0.00000 0.00000 0.00000 2.12562 A12 1.92730 -0.00000 0.00000 0.00000 0.00000 1.92730 A13 2.21085 0.00000 0.00000 0.00000 0.00000 2.21085 A14 2.14501 -0.00000 0.00000 -0.00000 -0.00000 2.14501 A15 1.93301 0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 -0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A18 1.95813 -0.00000 0.00000 -0.00000 -0.00000 1.95813 A19 1.87549 -0.00000 0.00000 0.00000 0.00000 1.87549 A20 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A22 2.01142 -0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 -0.00000 0.00000 -0.00000 -0.00000 2.00318 A24 2.12862 0.00000 0.00000 -0.00000 -0.00000 2.12862 A25 2.10606 -0.00000 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0.00000 -0.00092 D96 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D97 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13838 -0.00000 0.00000 0.00000 0.00000 3.13838 D100 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00201 D101 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D102 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D103 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D104 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D105 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D106 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 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 0.000026 0.000004 NO Predicted change in Energy=-1.386255D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681368 5.296131 7.291138 2 9 0 -1.137525 7.905075 3.756155 3 9 0 3.818392 9.714331 3.895166 4 8 0 3.133379 5.687217 4.876686 5 1 0 3.391126 5.429054 3.965705 6 7 0 5.358890 7.366247 0.981247 7 7 0 4.540786 5.973079 2.545035 8 7 0 5.011678 7.104842 3.122676 9 7 0 2.004549 7.550149 8.468183 10 7 0 -0.402269 9.353918 15.460022 11 6 0 4.769126 6.181530 1.262306 12 6 0 5.489062 7.920775 2.171433 13 6 0 4.924412 7.275512 4.563118 14 6 0 3.515674 7.001718 5.052186 15 6 0 2.372625 8.051838 4.905980 16 6 0 1.032758 7.532463 4.538644 17 6 0 0.076657 8.366397 4.096391 18 6 0 0.271865 9.799032 4.214839 19 6 0 1.548687 10.216430 4.189312 20 6 0 2.586013 9.405637 4.365762 21 6 0 3.013403 7.630601 6.283468 22 6 0 2.262695 6.939586 7.351493 23 6 0 1.047638 5.495999 8.873042 24 6 0 1.313247 6.747714 9.348474 25 6 0 0.937734 7.291090 10.666801 26 6 0 0.270547 6.511164 11.617406 27 6 0 -0.076321 7.036742 12.849133 28 6 0 0.242471 8.363437 13.153802 29 6 0 0.909654 9.151806 12.212956 30 6 0 1.251750 8.616361 10.983043 31 6 0 -0.114409 8.912075 14.430046 32 1 0 4.500550 5.453283 0.510661 33 1 0 5.907945 8.892217 2.387986 34 1 0 0.829454 6.475505 4.642597 35 1 0 -0.577615 10.416279 4.500445 36 1 0 3.614128 8.436785 6.691008 37 1 0 0.524764 4.685889 9.358414 38 1 0 0.018049 5.479792 11.399663 39 1 0 -0.592941 6.424945 13.579511 40 1 0 1.156478 10.180352 12.449720 41 1 0 1.768430 9.220269 10.247928 42 1 0 5.254265 8.281090 4.805017 43 1 0 5.585831 6.551641 5.046398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220044 0.000000 3 F 5.968248 5.277674 0.000000 4 O 2.844444 4.941164 4.201222 0.000000 5 H 3.741583 5.165585 4.307102 0.981309 0.000000 6 N 7.591065 7.084762 4.046919 4.790249 4.065931 7 N 5.582117 6.119039 4.042484 2.738450 1.906826 8 N 5.633691 6.233327 2.971549 2.934999 2.478941 9 N 2.563294 5.674664 5.374588 4.200432 5.166619 10 N 9.356166 11.816101 12.316240 11.745318 12.724532 11 C 6.831178 6.639157 4.507385 3.997969 3.126255 12 C 6.899179 6.813460 2.996537 4.225685 3.718793 13 C 4.677325 6.147732 2.759942 2.414291 2.473312 14 C 3.359555 4.914063 2.964558 1.380167 1.915522 15 C 3.709547 3.696591 2.424019 2.484158 2.966556 16 C 3.605288 2.336933 3.596438 2.816348 3.211617 17 C 4.712541 1.342690 3.982210 4.138891 4.430662 18 C 5.632623 2.404963 3.561912 5.053051 5.374808 19 C 5.817927 3.570115 2.343115 4.847423 5.134545 20 C 5.124865 4.060546 1.354810 3.793059 4.076942 21 C 2.870447 4.867530 3.270156 2.402118 3.218930 22 C 1.744284 5.041837 4.697404 2.907093 3.875387 23 C 1.715803 6.063095 7.088769 4.511955 5.438600 24 C 2.544649 6.214483 6.694411 4.943119 5.918670 25 C 3.990983 7.241595 7.747601 6.396772 7.375025 26 C 4.709917 8.107091 9.081876 7.369668 8.334117 27 C 6.083626 9.195782 10.124811 8.699615 9.670737 28 C 6.771235 9.509483 10.016710 9.166796 10.146219 29 C 6.299688 8.789924 8.829656 8.412442 9.382629 30 C 4.983840 7.644768 7.617821 7.029083 7.998680 31 C 8.201455 10.769994 11.273608 10.593136 11.572495 32 H 7.344887 6.952151 5.484226 4.581054 3.628876 33 H 7.405180 7.244652 2.704384 4.915676 4.562573 34 H 3.021829 2.588137 4.470167 2.446276 2.848755 35 H 6.253550 2.678360 4.492657 6.023044 6.396035 36 H 3.736231 5.610194 3.080679 3.329115 4.064905 37 H 2.446172 6.671707 8.122825 5.281422 6.152206 38 H 4.436253 8.101887 9.417611 7.231704 8.163575 39 H 6.781617 9.949155 11.138512 9.495729 10.454179 40 H 7.123348 9.274557 8.971251 9.024812 9.977323 41 H 4.914167 7.233078 6.693581 6.572350 7.514837 42 H 5.277913 6.488179 2.223452 3.351338 3.508537 43 H 4.675468 6.978541 3.801550 2.605869 2.691622 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633501 6.149437 0.000000 10 N 15.709129 14.235897 13.659403 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439641 12 C 1.319465 2.198255 1.341084 7.206127 14.606447 13 C 3.609266 2.432315 1.453140 4.883704 12.305926 14 C 4.483623 2.897371 2.443701 3.775356 11.366889 15 C 4.979091 3.820501 3.322887 3.616140 10.990143 16 C 5.603402 4.325785 4.244953 4.047959 11.164833 17 C 6.213405 5.297464 5.185950 4.847226 11.416509 18 C 6.500183 5.970750 5.560334 5.113766 11.274162 19 C 5.738718 5.446315 4.776192 5.062174 11.470791 20 C 4.827308 4.349557 3.566900 4.539911 11.489783 21 C 5.803856 4.365337 3.776259 2.407746 9.942121 22 C 7.095668 5.406096 5.046495 1.298624 8.870134 23 C 9.185050 7.243850 7.167196 2.301982 7.770076 24 C 9.314521 7.569931 7.250276 1.377211 6.861947 25 C 10.647169 8.982328 8.575869 2.457462 5.387563 26 C 11.821602 10.041534 9.746344 3.742173 4.826969 27 C 13.057443 11.341230 10.977083 4.877123 3.506036 28 C 13.241723 11.693386 11.178233 5.071625 2.591407 29 C 12.212093 10.805467 10.180857 4.217514 3.507910 30 C 10.884269 9.434229 8.843479 2.833378 4.829401 31 C 14.601944 13.098169 12.545895 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599362 16.209133 33 H 2.146849 3.227252 2.130205 7.348908 14.522744 34 H 5.891917 4.292573 4.494132 4.143769 11.261398 35 H 7.545167 7.054338 6.641089 5.534006 11.012342 36 H 6.065610 4.910971 4.057119 2.556408 9.688559 37 H 10.036434 8.012953 8.054077 3.344586 7.738185 38 H 11.858612 9.955045 9.802328 4.101967 5.627791 39 H 13.965192 12.178629 11.883577 5.842834 3.485909 40 H 12.534166 11.280845 10.550596 4.846630 3.489213 41 H 10.109410 8.807086 8.109433 2.452049 5.647630 42 H 3.933078 3.308094 2.067046 4.951133 12.111006 43 H 4.152172 2.771943 2.082400 5.052843 12.335059 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540739 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745274 4.148145 2.689211 1.559068 0.000000 16 C 5.149743 5.060940 3.900204 2.590422 1.483216 17 C 5.901266 5.761785 4.990851 3.821352 2.454761 18 C 6.482987 5.909526 5.304304 4.364449 2.818431 19 C 5.934561 4.986826 4.492689 3.866261 2.424448 20 C 4.979185 3.930342 3.169305 2.667260 1.473139 21 C 5.513115 4.808526 2.595698 1.470995 1.576550 22 C 6.628351 6.181036 3.869447 2.619280 2.688815 23 C 8.499572 8.397461 6.063950 4.791381 4.901580 24 C 8.811911 8.385907 6.018199 4.834593 4.749608 25 C 10.215439 9.658279 7.290321 6.184934 5.985374 26 C 11.294865 10.883305 8.485616 7.339864 7.199698 27 C 12.588261 12.073454 9.681032 8.584640 8.373855 28 C 12.909648 12.179290 9.843984 8.843321 8.524155 29 C 11.984773 11.104891 8.840746 7.917755 7.532736 30 C 10.620408 9.802200 7.516765 6.550381 6.205300 31 C 14.307137 13.514998 11.199300 10.235781 9.880950 32 H 1.080485 3.134299 4.463472 4.898274 5.531671 33 H 3.148315 1.079842 2.883101 4.049063 4.420975 34 H 5.199404 5.468766 4.173129 2.767750 2.221615 35 H 7.550250 6.961064 6.335664 5.358980 3.802493 36 H 5.990910 4.920184 2.755598 2.180562 2.208130 37 H 9.262749 9.314582 7.004135 5.731684 5.879487 38 H 11.217450 11.002301 8.604380 7.405410 7.370710 39 H 13.435942 13.014320 10.604715 9.483072 9.309753 40 H 12.417730 11.380692 9.210532 8.390055 7.932061 41 H 9.948845 8.986744 6.786705 5.913591 5.501517 42 H 4.146602 2.668468 1.085590 2.172690 2.892507 43 H 3.888874 3.185799 1.093172 2.118526 3.548944 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734860 4.061692 3.635573 2.647831 22 C 3.126718 4.172558 4.688116 4.609437 3.885940 23 C 4.788989 5.656712 6.388801 6.668647 6.161772 24 C 4.881493 5.633265 6.062114 6.221284 5.788947 25 C 6.133644 6.713272 6.954205 7.133634 6.847716 26 C 7.192558 7.748881 8.099881 8.398763 8.144059 27 C 8.398811 8.854484 9.072073 9.367153 9.201482 28 C 8.691147 9.058930 9.053555 9.246722 9.154672 29 C 7.844265 8.196913 8.049568 8.119153 8.028266 30 C 6.538584 6.990659 6.940279 6.985927 6.796442 31 C 10.052818 10.349816 10.260914 10.456570 10.431955 32 H 5.707295 6.396446 7.105508 6.703249 5.843660 33 H 5.499246 6.099102 5.993755 4.899127 3.900055 34 H 1.081341 2.107253 3.397016 3.836311 3.427507 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387561 4.376968 3.700225 2.720747 37 H 5.620607 6.437067 7.257035 7.639039 7.172959 38 H 7.233027 7.853261 8.387011 8.761721 8.454730 39 H 9.252393 9.702946 9.991468 10.350737 10.192322 40 H 8.343365 8.615947 8.291031 8.269792 8.245855 41 H 5.998819 6.436816 6.242823 6.143895 5.941606 42 H 4.295639 5.226571 5.241828 4.225630 2.928672 43 H 4.685115 5.877657 6.282935 5.519404 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101418 4.727601 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214921 4.270555 2.796157 29 C 6.472917 5.509851 4.953685 3.761356 2.419432 30 C 5.114797 4.125741 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625724 5.704825 4.230439 32 H 6.346465 7.349427 9.047312 9.483744 10.918716 33 H 5.014462 6.460420 8.787083 8.611535 9.788022 34 H 2.965862 3.099624 4.347839 4.738506 6.080126 35 H 4.882067 5.318198 6.780133 6.366877 7.077219 36 H 1.084846 2.122314 4.471729 3.899890 4.927740 37 H 4.931525 3.482425 1.079472 2.207470 2.944400 38 H 6.306630 4.853567 2.728393 2.737250 2.159562 39 H 8.227488 6.870787 5.070038 4.651817 3.402507 40 H 6.926186 6.141514 5.894712 4.628747 3.402129 41 H 4.449038 3.719563 4.034853 2.670156 2.141784 42 H 2.762321 4.151345 6.480838 6.206921 7.346635 43 H 3.051539 4.062906 6.029327 6.066406 7.330793 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931967 13.254923 13.654643 12.787389 11.411860 33 H 11.073928 12.193844 12.177028 11.026347 9.779124 34 H 6.997257 8.275425 8.737817 8.029904 6.705435 35 H 8.162134 9.020707 8.931254 7.955733 6.972113 36 H 6.257551 7.314508 7.289798 6.190100 4.902514 37 H 2.915356 4.251227 5.292355 5.314223 4.314688 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624310 9.729920 9.737920 8.631996 7.368890 43 H 8.451748 9.652874 9.877455 8.943548 7.634860 31 32 33 34 35 31 C 0.000000 32 H 15.066863 0.000000 33 H 13.464039 4.163097 0.000000 34 H 10.130247 5.620923 6.059277 0.000000 35 H 10.053565 8.144781 6.989115 4.186854 0.000000 36 H 8.603522 6.919806 4.897450 3.974546 5.127150 37 H 6.632544 9.730288 9.760056 5.053166 7.592922 38 H 4.580539 11.775563 11.293620 6.878064 8.504289 39 H 2.671745 14.059965 13.175704 9.049541 9.917682 40 H 2.673083 13.269104 11.201527 8.647774 8.139638 41 H 4.596757 10.792082 8.889426 6.311508 6.322019 42 H 11.039112 5.196736 2.577366 4.781785 6.217927 43 H 11.230194 4.791360 3.556573 4.774094 7.295311 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621708 2.248052 0.000000 39 H 8.318557 4.700132 2.453234 0.000000 40 H 6.499448 6.335957 4.949131 4.294179 0.000000 41 H 4.083151 4.785241 4.287364 4.948672 2.478736 42 H 2.504247 7.485123 8.874378 10.706392 8.879219 43 H 3.185299 6.905716 8.515459 10.536000 9.359268 41 42 43 41 H 0.000000 42 H 6.531339 0.000000 43 H 6.982124 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185741 0.0636833 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3574583309 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2666. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1777 1281. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2238 2146. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000826 0.000000191 -0.000000226 2 9 0.000000328 0.000001405 -0.000000262 3 9 0.000000706 -0.000000233 0.000000480 4 8 -0.000000501 -0.000000147 -0.000000010 5 1 -0.000000441 -0.000000085 -0.000000110 6 7 0.000000345 -0.000000329 0.000000047 7 7 -0.000000047 -0.000000221 0.000000194 8 7 0.000000037 -0.000000714 -0.000000097 9 7 -0.000000117 -0.000000038 -0.000000049 10 7 -0.000000141 0.000000055 -0.000000124 11 6 -0.000000030 -0.000000295 0.000000222 12 6 0.000000527 -0.000000818 0.000000609 13 6 0.000000256 -0.000000740 0.000000092 14 6 0.000000067 -0.000000459 -0.000000092 15 6 0.000000212 0.000000469 -0.000000013 16 6 0.000000348 0.000000491 0.000000020 17 6 0.000000304 0.000001011 -0.000000065 18 6 0.000000864 0.000000751 -0.000000030 19 6 0.000001607 0.000000446 0.000000253 20 6 0.000000783 0.000000154 0.000000035 21 6 0.000000008 -0.000000190 0.000000130 22 6 -0.000000189 -0.000000171 -0.000000062 23 6 -0.000000810 0.000000099 -0.000000265 24 6 -0.000000533 -0.000000026 -0.000000192 25 6 -0.000000372 0.000000044 -0.000000113 26 6 -0.000000775 0.000000152 -0.000000128 27 6 -0.000000602 0.000000229 -0.000000232 28 6 -0.000000237 0.000000006 -0.000000202 29 6 0.000000006 -0.000000155 0.000000103 30 6 0.000000015 -0.000000021 0.000000056 31 6 -0.000000133 -0.000000014 0.000000044 32 1 -0.000000234 -0.000000145 -0.000000063 33 1 0.000000799 -0.000000818 0.000000367 34 1 -0.000000215 0.000000654 -0.000000174 35 1 0.000001029 0.000001235 0.000000061 36 1 0.000000303 -0.000000476 0.000000176 37 1 -0.000001175 0.000000325 -0.000000438 38 1 -0.000001043 0.000000268 -0.000000372 39 1 -0.000000910 0.000000274 -0.000000343 40 1 0.000000376 -0.000000177 0.000000148 41 1 0.000000252 -0.000000164 0.000000096 42 1 0.000000384 -0.000000884 0.000000310 43 1 -0.000000226 -0.000000940 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001607 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000081 Search for a local minimum. Step number 140 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -6.50D-11 DEPred=-1.39D-11 R= 4.69D+00 Trust test= 4.69D+00 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.18043139D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25716 0.74284 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 0.00000 -0.00000 2.60814 R7 2.55663 0.00000 -0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 0.00000 0.00000 2.74604 R13 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0.00000 0.00000 0.00000 0.00000 D110 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.722630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681375 5.296126 7.291141 2 9 0 -1.137520 7.905091 3.756163 3 9 0 3.818406 9.714328 3.895178 4 8 0 3.133375 5.687214 4.876684 5 1 0 3.391116 5.429054 3.965701 6 7 0 5.358880 7.366250 0.981243 7 7 0 4.540772 5.973080 2.545027 8 7 0 5.011674 7.104836 3.122672 9 7 0 2.004554 7.550145 8.468185 10 7 0 -0.402291 9.353925 15.460012 11 6 0 4.769108 6.181537 1.262298 12 6 0 5.489061 7.920771 2.171431 13 6 0 4.924414 7.275500 4.563115 14 6 0 3.515676 7.001712 5.052187 15 6 0 2.372631 8.051840 4.905986 16 6 0 1.032762 7.532470 4.538652 17 6 0 0.076664 8.366408 4.096398 18 6 0 0.271879 9.799043 4.214844 19 6 0 1.548702 10.216436 4.189319 20 6 0 2.586024 9.405638 4.365770 21 6 0 3.013411 7.630596 6.283471 22 6 0 2.262701 6.939581 7.351496 23 6 0 1.047644 5.495995 8.873045 24 6 0 1.313252 6.747711 9.348476 25 6 0 0.937736 7.291088 10.666801 26 6 0 0.270573 6.511154 11.617417 27 6 0 -0.076301 7.036734 12.849142 28 6 0 0.242461 8.363439 13.153798 29 6 0 0.909620 9.151816 12.212941 30 6 0 1.251722 8.616369 10.983031 31 6 0 -0.114426 8.912080 14.430038 32 1 0 4.500524 5.453296 0.510650 33 1 0 5.907952 8.892209 2.387988 34 1 0 0.829452 6.475514 4.642607 35 1 0 -0.577599 10.416293 4.500448 36 1 0 3.614141 8.436775 6.691011 37 1 0 0.524767 4.685887 9.358416 38 1 0 0.018100 5.479773 11.399685 39 1 0 -0.592901 6.424931 13.579528 40 1 0 1.156421 10.180370 12.449694 41 1 0 1.768383 9.220283 10.247907 42 1 0 5.254274 8.281075 4.805017 43 1 0 5.585831 6.551623 5.046389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220051 0.000000 3 F 5.968247 5.277676 0.000000 4 O 2.844443 4.941162 4.201223 0.000000 5 H 3.741582 5.165580 4.307102 0.981309 0.000000 6 N 7.591065 7.084754 4.046919 4.790250 4.065933 7 N 5.582116 6.119029 4.042482 2.738450 1.906826 8 N 5.633690 6.233322 2.971549 2.934999 2.478942 9 N 2.563294 5.674660 5.374583 4.200432 5.166619 10 N 9.356166 11.816081 12.316231 11.745319 12.724533 11 C 6.831178 6.639145 4.507384 3.997970 3.126256 12 C 6.899179 6.813457 2.996538 4.225687 3.718794 13 C 4.677323 6.147731 2.759941 2.414291 2.473311 14 C 3.359554 4.914062 2.964557 1.380167 1.915521 15 C 3.709549 3.696591 2.424019 2.484158 2.966556 16 C 3.605292 2.336933 3.596439 2.816347 3.211615 17 C 4.712549 1.342690 3.982211 4.138889 4.430658 18 C 5.632632 2.404963 3.561912 5.053051 5.374804 19 C 5.817934 3.570116 2.343115 4.847423 5.134543 20 C 5.124868 4.060547 1.354810 3.793059 4.076941 21 C 2.870447 4.867531 3.270153 2.402118 3.218929 22 C 1.744284 5.041838 4.697400 2.907093 3.875386 23 C 1.715803 6.063098 7.088767 4.511955 5.438600 24 C 2.544649 6.214481 6.694406 4.943119 5.918669 25 C 3.990983 7.241588 7.747595 6.396772 7.375025 26 C 4.709917 8.107102 9.081873 7.369667 8.334116 27 C 6.083626 9.195786 10.124807 8.699615 9.670736 28 C 6.771235 9.509467 10.016702 9.166797 10.146219 29 C 6.299687 8.789892 8.829645 8.412444 9.382630 30 C 4.983840 7.644737 7.617810 7.029085 7.998681 31 C 8.201455 10.769975 11.273600 10.593137 11.572496 32 H 7.344887 6.952136 5.484224 4.581055 3.628877 33 H 7.405179 7.244652 2.704387 4.915677 4.562575 34 H 3.021831 2.588137 4.470169 2.446276 2.848755 35 H 6.253562 2.678359 4.492657 6.023045 6.396031 36 H 3.736230 5.610196 3.080674 3.329115 4.064904 37 H 2.446172 6.671710 8.122823 5.281421 6.152205 38 H 4.436253 8.101916 9.417611 7.231701 8.163573 39 H 6.781617 9.949170 11.138509 9.495728 10.454178 40 H 7.123348 9.274510 8.971238 9.024815 9.977325 41 H 4.914167 7.233032 6.693567 6.572353 7.514839 42 H 5.277910 6.488180 2.223452 3.351337 3.508537 43 H 4.675463 6.978539 3.801550 2.605867 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633501 6.149438 0.000000 10 N 15.709128 14.235899 13.659406 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838409 15.439640 12 C 1.319465 2.198255 1.341084 7.206127 14.606449 13 C 3.609266 2.432315 1.453140 4.883706 12.305933 14 C 4.483623 2.897370 2.443701 3.775356 11.366890 15 C 4.979089 3.820498 3.322887 3.616136 10.990135 16 C 5.603399 4.325780 4.244952 4.047953 11.164819 17 C 6.213397 5.297455 5.185945 4.847223 11.416493 18 C 6.500172 5.970739 5.560328 5.113767 11.274149 19 C 5.738708 5.446306 4.776188 5.062174 11.470781 20 C 4.827303 4.349551 3.566898 4.539909 11.489774 21 C 5.803854 4.365335 3.776259 2.407746 9.942122 22 C 7.095667 5.406096 5.046495 1.298624 8.870134 23 C 9.185050 7.243850 7.167196 2.301982 7.770076 24 C 9.314520 7.569931 7.250276 1.377211 6.861947 25 C 10.647169 8.982329 8.575870 2.457462 5.387563 26 C 11.821601 10.041533 9.746343 3.742172 4.826969 27 C 13.057442 11.341230 10.977083 4.877123 3.506036 28 C 13.241723 11.693387 11.178236 5.071625 2.591407 29 C 12.212092 10.805470 10.180863 4.217514 3.507909 30 C 10.884269 9.434232 8.843484 2.833379 4.829400 31 C 14.601944 13.098171 12.545898 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599361 16.209131 33 H 2.146849 3.227252 2.130206 7.348909 14.522747 34 H 5.891919 4.292572 4.494133 4.143760 11.261381 35 H 7.545155 7.054328 6.641084 5.534009 11.012329 36 H 6.065608 4.910970 4.057118 2.556410 9.688563 37 H 10.036434 8.012954 8.054077 3.344586 7.738185 38 H 11.858611 9.955043 9.802324 4.101966 5.627792 39 H 13.965191 12.178628 11.883576 5.842833 3.485909 40 H 12.534166 11.280849 10.550604 4.846631 3.489213 41 H 10.109410 8.807090 8.109441 2.452050 5.647629 42 H 3.933077 3.308094 2.067046 4.951135 12.111013 43 H 4.152173 2.771944 2.082400 5.052848 12.335073 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075173 3.610771 1.516144 0.000000 15 C 4.745271 4.148145 2.689212 1.559069 0.000000 16 C 5.149738 5.060940 3.900204 2.590422 1.483215 17 C 5.901255 5.761782 4.990850 3.821352 2.454761 18 C 6.482974 5.909521 5.304304 4.364450 2.818431 19 C 5.934549 4.986821 4.492689 3.866262 2.424448 20 C 4.979179 3.930341 3.169305 2.667261 1.473139 21 C 5.513113 4.808525 2.595698 1.470995 1.576550 22 C 6.628351 6.181036 3.869447 2.619280 2.688814 23 C 8.499572 8.397461 6.063949 4.791380 4.901580 24 C 8.811911 8.385907 6.018200 4.834593 4.749606 25 C 10.215439 9.658280 7.290324 6.184934 5.985370 26 C 11.294864 10.883303 8.485614 7.339863 7.199699 27 C 12.588260 12.073453 9.681033 8.584639 8.373854 28 C 12.909647 12.179292 9.843989 8.843322 8.524149 29 C 11.984773 11.104894 8.840756 7.917757 7.532724 30 C 10.620407 9.802203 7.516775 6.550383 6.205288 31 C 14.307136 13.514999 11.199307 10.235783 9.880943 32 H 1.080485 3.134299 4.463472 4.898272 5.531667 33 H 3.148315 1.079842 2.883101 4.049064 4.420977 34 H 5.199404 5.468769 4.173129 2.767750 2.221615 35 H 7.550236 6.961058 6.335665 5.358982 3.802494 36 H 5.990908 4.920182 2.755598 2.180561 2.208130 37 H 9.262749 9.314582 7.004134 5.731683 5.879487 38 H 11.217448 11.002297 8.604373 7.405408 7.370716 39 H 13.435941 13.014318 10.604713 9.483071 9.309755 40 H 12.417730 11.380697 9.210547 8.390058 7.932045 41 H 9.948844 8.986748 6.786721 5.913595 5.501500 42 H 4.146602 2.668468 1.085590 2.172690 2.892509 43 H 3.888875 3.185799 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061696 3.635576 2.647831 22 C 3.126717 4.172560 4.688121 4.609440 3.885940 23 C 4.788989 5.656715 6.388807 6.668652 6.161773 24 C 4.881489 5.633264 6.062117 6.221286 5.788945 25 C 6.133637 6.713267 6.954203 7.133633 6.847712 26 C 7.192561 7.748890 8.099895 8.398772 8.144061 27 C 8.398810 8.854488 9.072082 9.367159 9.201482 28 C 8.691135 9.058918 9.053547 9.246715 9.154665 29 C 7.844244 8.196887 8.049544 8.119135 8.028253 30 C 6.538562 6.990633 6.940256 6.985910 6.796429 31 C 10.052805 10.349802 10.260903 10.456561 10.431947 32 H 5.707288 6.396432 7.105491 6.703235 5.843652 33 H 5.499248 6.099102 5.993753 4.899126 3.900056 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376973 3.700229 2.720747 37 H 5.620607 6.437070 7.257041 7.639043 7.172959 38 H 7.233041 7.853286 8.387039 8.761740 8.454738 39 H 9.252397 9.702959 9.991485 10.350749 10.192326 40 H 8.343336 8.615909 8.290994 8.269764 8.245836 41 H 5.998787 6.436776 6.242783 6.143865 5.941585 42 H 4.295640 5.226573 5.241831 4.225632 2.928674 43 H 4.685114 5.877656 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101417 4.727601 3.027535 2.508233 1.398955 27 C 7.280592 5.975322 4.409816 3.777440 2.419830 28 C 7.444234 6.306778 5.214921 4.270555 2.796157 29 C 6.472918 5.509851 4.953684 3.761356 2.419432 30 C 5.114798 4.125741 3.772323 2.483433 1.398198 31 C 8.819984 7.723163 6.625724 5.704825 4.230439 32 H 6.346463 7.349426 9.047311 9.483743 10.918715 33 H 5.014462 6.460420 8.787083 8.611536 9.788023 34 H 2.965859 3.099619 4.347835 4.738497 6.080115 35 H 4.882073 5.318205 6.780144 6.366882 7.077220 36 H 1.084846 2.122314 4.471730 3.899891 4.927742 37 H 4.931526 3.482425 1.079472 2.207470 2.944400 38 H 6.306629 4.853566 2.728394 2.737250 2.159562 39 H 8.227488 6.870787 5.070039 4.651817 3.402507 40 H 6.926188 6.141514 5.894712 4.628747 3.402129 41 H 4.449040 3.719564 4.034853 2.670157 2.141784 42 H 2.762321 4.151345 6.480837 6.206922 7.346637 43 H 3.051540 4.062907 6.029327 6.066410 7.330799 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931966 13.254922 13.654641 12.787386 11.411858 33 H 11.073926 12.193843 12.177030 11.026352 9.779128 34 H 6.997256 8.275419 8.737802 8.029880 6.705412 35 H 8.162154 9.020720 8.931247 7.955707 6.972089 36 H 6.257551 7.314509 7.289802 6.190107 4.902520 37 H 2.915357 4.251228 5.292354 5.314222 4.314687 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624308 9.729920 9.737925 8.632006 7.368900 43 H 8.451746 9.652875 9.877467 8.943568 7.634879 31 32 33 34 35 31 C 0.000000 32 H 15.066861 0.000000 33 H 13.464042 4.163097 0.000000 34 H 10.130231 5.620922 6.059281 0.000000 35 H 10.053554 8.144763 6.989113 4.186854 0.000000 36 H 8.603526 6.919804 4.897449 3.974544 5.127157 37 H 6.632544 9.730288 9.760056 5.053162 7.592932 38 H 4.580539 11.775563 11.293616 6.878073 8.504325 39 H 2.671745 14.059965 13.175702 9.049541 9.917706 40 H 2.673083 13.269101 11.201534 8.647744 8.139594 41 H 4.596757 10.792079 8.889432 6.311477 6.321975 42 H 11.039118 5.196736 2.577366 4.781785 6.217930 43 H 11.230207 4.791361 3.556572 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621705 2.248054 0.000000 39 H 8.318556 4.700132 2.453235 0.000000 40 H 6.499457 6.335956 4.949131 4.294179 0.000000 41 H 4.083162 4.785241 4.287364 4.948672 2.478736 42 H 2.504247 7.485122 8.874370 10.706389 8.879234 43 H 3.185301 6.905716 8.515447 10.535997 9.359295 41 42 43 41 H 0.000000 42 H 6.531355 0.000000 43 H 6.982152 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185746 0.0636833 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3577246216 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000008 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3198. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1223 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1189 250. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000821 0.000000093 -0.000000268 2 9 0.000000398 0.000001417 -0.000000246 3 9 0.000001031 -0.000000226 0.000000317 4 8 -0.000000480 -0.000000134 -0.000000076 5 1 -0.000000444 -0.000000108 -0.000000134 6 7 0.000000389 -0.000000544 0.000000370 7 7 -0.000000223 -0.000000561 -0.000000023 8 7 0.000000108 -0.000000504 0.000000280 9 7 -0.000000158 -0.000000175 -0.000000014 10 7 -0.000000082 0.000000014 -0.000000013 11 6 0.000000096 -0.000000202 0.000000056 12 6 0.000000490 -0.000000622 0.000000028 13 6 0.000000051 -0.000000749 0.000000251 14 6 -0.000000034 -0.000000230 0.000000020 15 6 0.000000309 0.000000030 0.000000077 16 6 0.000000134 0.000000639 -0.000000125 17 6 0.000000475 0.000001025 -0.000000075 18 6 0.000000905 0.000000832 0.000000088 19 6 0.000001026 0.000000530 0.000000189 20 6 0.000000815 0.000000085 0.000000223 21 6 0.000000047 -0.000000217 0.000000071 22 6 -0.000000226 -0.000000017 -0.000000016 23 6 -0.000000846 0.000000189 -0.000000263 24 6 -0.000000480 0.000000113 -0.000000149 25 6 -0.000000407 0.000000048 -0.000000131 26 6 -0.000000773 0.000000224 -0.000000341 27 6 -0.000000736 0.000000104 -0.000000273 28 6 -0.000000210 0.000000014 -0.000000142 29 6 0.000000213 -0.000000088 0.000000011 30 6 0.000000044 -0.000000180 0.000000034 31 6 -0.000000208 0.000000084 0.000000039 32 1 -0.000000173 -0.000000150 0.000000026 33 1 0.000000782 -0.000000792 0.000000452 34 1 -0.000000181 0.000000653 -0.000000216 35 1 0.000001173 0.000001131 0.000000051 36 1 0.000000301 -0.000000458 0.000000191 37 1 -0.000001175 0.000000305 -0.000000417 38 1 -0.000001149 0.000000316 -0.000000395 39 1 -0.000001004 0.000000295 -0.000000341 40 1 0.000000481 -0.000000214 0.000000220 41 1 0.000000322 -0.000000210 0.000000166 42 1 0.000000404 -0.000000790 0.000000312 43 1 -0.000000185 -0.000000972 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001417 RMS 0.000000463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000452 RMS 0.000000099 Search for a local minimum. Step number 141 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 2.00D-11 DEPred=-2.72D-11 R=-7.35D-01 Trust test=-7.35D-01 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.91145848D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31657 0.68343 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 -0.00000 0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 0.00000 -0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 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0.00000 0.00000 -0.00087 D109 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.419354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681388 5.296122 7.291147 2 9 0 -1.137517 7.905079 3.756167 3 9 0 3.818405 9.714331 3.895187 4 8 0 3.133381 5.687213 4.876685 5 1 0 3.391124 5.429053 3.965702 6 7 0 5.358863 7.366260 0.981238 7 7 0 4.540775 5.973081 2.545025 8 7 0 5.011672 7.104840 3.122669 9 7 0 2.004560 7.550143 8.468187 10 7 0 -0.402301 9.353932 15.460006 11 6 0 4.769101 6.181542 1.262295 12 6 0 5.489047 7.920780 2.171426 13 6 0 4.924417 7.275502 4.563112 14 6 0 3.515681 7.001712 5.052188 15 6 0 2.372633 8.051838 4.905990 16 6 0 1.032765 7.532465 4.538658 17 6 0 0.076665 8.366400 4.096401 18 6 0 0.271877 9.799034 4.214843 19 6 0 1.548699 10.216432 4.189318 20 6 0 2.586023 9.405636 4.365773 21 6 0 3.013416 7.630594 6.283473 22 6 0 2.262710 6.939578 7.351499 23 6 0 1.047654 5.495991 8.873049 24 6 0 1.313258 6.747709 9.348478 25 6 0 0.937738 7.291088 10.666801 26 6 0 0.270551 6.511162 11.617408 27 6 0 -0.076325 7.036744 12.849131 28 6 0 0.242457 8.363442 13.153795 29 6 0 0.909639 9.151811 12.212948 30 6 0 1.251744 8.616362 10.983039 31 6 0 -0.114433 8.912085 14.430034 32 1 0 4.500518 5.453300 0.510648 33 1 0 5.907932 8.892221 2.387981 34 1 0 0.829457 6.475508 4.642617 35 1 0 -0.577603 10.416284 4.500443 36 1 0 3.614146 8.436775 6.691012 37 1 0 0.524780 4.685882 9.358421 38 1 0 0.018061 5.479788 11.399669 39 1 0 -0.592944 6.424947 13.579509 40 1 0 1.156455 10.180360 12.449707 41 1 0 1.768422 9.220270 10.247923 42 1 0 5.254276 8.281077 4.805015 43 1 0 5.585836 6.551625 5.046384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220054 0.000000 3 F 5.968246 5.277679 0.000000 4 O 2.844444 4.941160 4.201223 0.000000 5 H 3.741583 5.165578 4.307105 0.981309 0.000000 6 N 7.591063 7.084738 4.046918 4.790248 4.065931 7 N 5.582117 6.119026 4.042487 2.738451 1.906827 8 N 5.633690 6.233317 2.971551 2.934999 2.478941 9 N 2.563294 5.674660 5.374577 4.200432 5.166619 10 N 9.356166 11.816072 12.316220 11.745320 12.724534 11 C 6.831178 6.639135 4.507387 3.997969 3.126255 12 C 6.899176 6.813443 2.996535 4.225684 3.718792 13 C 4.677324 6.147729 2.759940 2.414290 2.473310 14 C 3.359554 4.914061 2.964557 1.380167 1.915521 15 C 3.709550 3.696591 2.424018 2.484159 2.966558 16 C 3.605293 2.336933 3.596441 2.816346 3.211616 17 C 4.712551 1.342690 3.982213 4.138888 4.430657 18 C 5.632636 2.404962 3.561912 5.053050 5.374803 19 C 5.817937 3.570117 2.343114 4.847424 5.134543 20 C 5.124869 4.060547 1.354810 3.793059 4.076942 21 C 2.870447 4.867532 3.270149 2.402118 3.218929 22 C 1.744284 5.041840 4.697396 2.907093 3.875387 23 C 1.715803 6.063098 7.088763 4.511956 5.438601 24 C 2.544649 6.214479 6.694400 4.943120 5.918670 25 C 3.990984 7.241584 7.747587 6.396773 7.375026 26 C 4.709917 8.107081 9.081864 7.369670 8.334118 27 C 6.083626 9.195767 10.124797 8.699617 9.670738 28 C 6.771235 9.509461 10.016693 9.166798 10.146220 29 C 6.299687 8.789900 8.829637 8.412444 9.382630 30 C 4.983840 7.644748 7.617804 7.029084 7.998681 31 C 8.201455 10.769968 11.273589 10.593138 11.572496 32 H 7.344887 6.952126 5.484229 4.581054 3.628876 33 H 7.405176 7.244635 2.704377 4.915674 4.562572 34 H 3.021829 2.588137 4.470172 2.446276 2.848757 35 H 6.253569 2.678358 4.492657 6.023045 6.396031 36 H 3.736230 5.610198 3.080667 3.329115 4.064904 37 H 2.446172 6.671710 8.122819 5.281422 6.152206 38 H 4.436253 8.101883 9.417602 7.231705 8.163576 39 H 6.781618 9.949141 11.138498 9.495731 10.454180 40 H 7.123348 9.274528 8.971231 9.024814 9.977324 41 H 4.914167 7.233057 6.693562 6.572351 7.514838 42 H 5.277910 6.488180 2.223450 3.351337 3.508536 43 H 4.675464 6.978537 3.801549 2.605866 2.691617 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206069 6.633503 6.149438 0.000000 10 N 15.709124 14.235901 13.659408 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838408 15.439639 12 C 1.319465 2.198255 1.341084 7.206124 14.606446 13 C 3.609266 2.432315 1.453140 4.883708 12.305937 14 C 4.483620 2.897372 2.443700 3.775357 11.366891 15 C 4.979083 3.820500 3.322885 3.616134 10.990131 16 C 5.603390 4.325781 4.244949 4.047950 11.164811 17 C 6.213383 5.297453 5.185940 4.847223 11.416486 18 C 6.500155 5.970737 5.560323 5.113770 11.274144 19 C 5.738694 5.446305 4.776183 5.062176 11.470777 20 C 4.827295 4.349553 3.566896 4.539907 11.489767 21 C 5.803851 4.365336 3.776258 2.407746 9.942122 22 C 7.095664 5.406097 5.046495 1.298624 8.870134 23 C 9.185048 7.243852 7.167197 2.301982 7.770076 24 C 9.314518 7.569933 7.250277 1.377212 6.861947 25 C 10.647166 8.982331 8.575871 2.457463 5.387563 26 C 11.821600 10.041537 9.746347 3.742173 4.826969 27 C 13.057440 11.341234 10.977086 4.877123 3.506036 28 C 13.241719 11.693390 11.178237 5.071625 2.591407 29 C 12.212088 10.805471 10.180862 4.217514 3.507909 30 C 10.884264 9.434232 8.843483 2.833379 4.829400 31 C 14.601940 13.098173 12.545900 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599360 16.209129 33 H 2.146849 3.227252 2.130205 7.348904 14.522742 34 H 5.891914 4.292575 4.494132 4.143754 11.261370 35 H 7.545136 7.054325 6.641079 5.534015 11.012327 36 H 6.065605 4.910971 4.057118 2.556411 9.688564 37 H 10.036432 8.012955 8.054078 3.344586 7.738185 38 H 11.858610 9.955048 9.802330 4.101967 5.627792 39 H 13.965189 12.178633 11.883581 5.842834 3.485909 40 H 12.534161 11.280848 10.550600 4.846630 3.489212 41 H 10.109405 8.807089 8.109437 2.452049 5.647629 42 H 3.933078 3.308093 2.067046 4.951136 12.111016 43 H 4.152175 2.771942 2.082400 5.052853 12.335082 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075172 3.610768 1.516144 0.000000 15 C 4.745269 4.148138 2.689213 1.559069 0.000000 16 C 5.149733 5.060931 3.900203 2.590422 1.483215 17 C 5.901247 5.761769 4.990849 3.821352 2.454760 18 C 6.482964 5.909506 5.304303 4.364450 2.818431 19 C 5.934542 4.986808 4.492690 3.866263 2.424449 20 C 4.979176 3.930332 3.169306 2.667261 1.473139 21 C 5.513112 4.808522 2.595699 1.470995 1.576550 22 C 6.628350 6.181033 3.869448 2.619280 2.688814 23 C 8.499572 8.397459 6.063951 4.791381 4.901579 24 C 8.811910 8.385904 6.018203 4.834594 4.749604 25 C 10.215438 9.658278 7.290327 6.184935 5.985367 26 C 11.294864 10.883303 8.485621 7.339865 7.199692 27 C 12.588260 12.073453 9.681040 8.584641 8.373846 28 C 12.909646 12.179289 9.843993 8.843322 8.524145 29 C 11.984771 11.104890 8.840756 7.917756 7.532724 30 C 10.620405 9.802199 7.516774 6.550382 6.205289 31 C 14.307135 13.514997 11.199311 10.235783 9.880938 32 H 1.080485 3.134299 4.463471 4.898272 5.531665 33 H 3.148315 1.079842 2.883102 4.049060 4.420967 34 H 5.199402 5.468763 4.173129 2.767750 2.221615 35 H 7.550225 6.961042 6.335666 5.358983 3.802495 36 H 5.990907 4.920179 2.755598 2.180561 2.208130 37 H 9.262748 9.314580 7.004136 5.731684 5.879486 38 H 11.217450 11.002300 8.604384 7.405411 7.370707 39 H 13.435942 13.014319 10.604722 9.483073 9.309746 40 H 12.417727 11.380691 9.210544 8.390056 7.932047 41 H 9.948842 8.986742 6.786715 5.913593 5.501505 42 H 4.146602 2.668468 1.085590 2.172690 2.892510 43 H 3.888874 3.185802 1.093172 2.118526 3.548947 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450716 0.000000 19 C 2.755342 2.366038 1.343558 0.000000 20 C 2.439522 2.729367 2.352193 1.328370 0.000000 21 C 2.641399 3.734863 4.061699 3.635580 2.647831 22 C 3.126717 4.172562 4.688125 4.609444 3.885940 23 C 4.788987 5.656715 6.388810 6.668654 6.161772 24 C 4.881485 5.633262 6.062118 6.221287 5.788943 25 C 6.133632 6.713264 6.954203 7.133632 6.847709 26 C 7.192547 7.748874 8.099881 8.398762 8.144053 27 C 8.398797 8.854472 9.072068 9.367149 9.201473 28 C 8.691128 9.058912 9.053544 9.246712 9.154660 29 C 7.844245 8.196893 8.049554 8.119141 8.028253 30 C 6.538565 6.990642 6.940269 6.985918 6.796430 31 C 10.052798 10.349796 10.260899 10.456558 10.431941 32 H 5.707285 6.396424 7.105482 6.703229 5.843650 33 H 5.499236 6.099086 5.993734 4.899108 3.900043 34 H 1.081341 2.107254 3.397015 3.836313 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323864 36 H 3.480508 4.387565 4.376977 3.700232 2.720747 37 H 5.620605 6.437070 7.257044 7.639046 7.172958 38 H 7.233020 7.853260 8.387016 8.761724 8.454726 39 H 9.252379 9.702936 9.991464 10.350734 10.192314 40 H 8.343342 8.615923 8.291012 8.269776 8.245839 41 H 5.998799 6.436797 6.242810 6.143884 5.941592 42 H 4.295640 5.226573 5.241832 4.225634 2.928676 43 H 4.685114 5.877655 6.282936 5.519406 4.196128 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727601 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444234 6.306778 5.214921 4.270555 2.796157 29 C 6.472917 5.509851 4.953685 3.761356 2.419432 30 C 5.114797 4.125741 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704825 4.230439 32 H 6.346462 7.349425 9.047311 9.483742 10.918714 33 H 5.014457 6.460415 8.787080 8.611532 9.788019 34 H 2.965858 3.099616 4.347829 4.738490 6.080107 35 H 4.882078 5.318212 6.780149 6.366887 7.077223 36 H 1.084846 2.122315 4.471731 3.899892 4.927744 37 H 4.931526 3.482425 1.079472 2.207470 2.944400 38 H 6.306630 4.853567 2.728394 2.737251 2.159562 39 H 8.227489 6.870787 5.070039 4.651817 3.402507 40 H 6.926187 6.141514 5.894712 4.628747 3.402129 41 H 4.449039 3.719563 4.034853 2.670157 2.141784 42 H 2.762321 4.151345 6.480839 6.206924 7.346640 43 H 3.051541 4.062909 6.029330 6.066415 7.330806 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931966 13.254922 13.654639 12.787385 11.411856 33 H 11.073925 12.193842 12.177026 11.026345 9.779121 34 H 6.997240 8.275404 8.737793 8.029878 6.705411 35 H 8.162140 9.020707 8.931246 7.955722 6.972108 36 H 6.257554 7.314512 7.289803 6.190106 4.902519 37 H 2.915357 4.251228 5.292355 5.314223 4.314688 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624315 9.729927 9.737928 8.632005 7.368898 43 H 8.451760 9.652889 9.877474 8.943569 7.634878 31 32 33 34 35 31 C 0.000000 32 H 15.066860 0.000000 33 H 13.464038 4.163096 0.000000 34 H 10.130221 5.620922 6.059273 0.000000 35 H 10.053553 8.144752 6.989094 4.186854 0.000000 36 H 8.603527 6.919803 4.897444 3.974542 5.127164 37 H 6.632544 9.730288 9.760053 5.053157 7.592938 38 H 4.580538 11.775563 11.293617 6.878050 8.504300 39 H 2.671745 14.059964 13.175702 9.049521 9.917684 40 H 2.673083 13.269099 11.201525 8.647746 8.139620 41 H 4.596757 10.792077 8.889423 6.311484 6.322010 42 H 11.039121 5.196736 2.577366 4.781786 6.217933 43 H 11.230215 4.791360 3.556576 4.774093 7.295315 36 37 38 39 40 36 H 0.000000 37 H 5.543325 0.000000 38 H 6.621711 2.248053 0.000000 39 H 8.318561 4.700132 2.453234 0.000000 40 H 6.499454 6.335957 4.949131 4.294179 0.000000 41 H 4.083158 4.785242 4.287364 4.948672 2.478736 42 H 2.504247 7.485123 8.874381 10.706398 8.879230 43 H 3.185303 6.905719 8.515468 10.536015 9.359291 41 42 43 41 H 0.000000 42 H 6.531348 0.000000 43 H 6.982143 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185750 0.0636833 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3579812329 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000022 -0.000014 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2460. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2765 1324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2460. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1952 63. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 3 cycles NFock= 3 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 -0.000000783 0.000000128 -0.000000274 2 9 0.000000348 0.000001411 -0.000000222 3 9 0.000000985 -0.000000300 0.000000265 4 8 -0.000000458 -0.000000085 -0.000000097 5 1 -0.000000496 -0.000000158 -0.000000143 6 7 0.000000510 -0.000000560 0.000000270 7 7 -0.000000286 -0.000000299 -0.000000013 8 7 0.000000191 -0.000000598 0.000000195 9 7 -0.000000140 -0.000000093 -0.000000010 10 7 -0.000000079 0.000000015 0.000000018 11 6 -0.000000054 -0.000000425 0.000000036 12 6 0.000000491 -0.000000544 0.000000352 13 6 0.000000003 -0.000000654 0.000000194 14 6 -0.000000112 -0.000000207 0.000000122 15 6 0.000000315 -0.000000003 0.000000094 16 6 0.000000130 0.000000644 -0.000000156 17 6 0.000000624 0.000000925 -0.000000119 18 6 0.000000957 0.000000985 0.000000101 19 6 0.000000825 0.000000461 0.000000189 20 6 0.000000960 0.000000095 0.000000316 21 6 0.000000113 -0.000000225 0.000000075 22 6 -0.000000310 -0.000000070 -0.000000100 23 6 -0.000000884 0.000000206 -0.000000314 24 6 -0.000000448 0.000000042 -0.000000114 25 6 -0.000000428 0.000000051 -0.000000134 26 6 -0.000000691 0.000000161 -0.000000243 27 6 -0.000000621 0.000000181 -0.000000222 28 6 -0.000000246 0.000000061 -0.000000031 29 6 0.000000048 -0.000000110 0.000000047 30 6 -0.000000045 -0.000000061 0.000000015 31 6 -0.000000166 0.000000009 -0.000000184 32 1 -0.000000170 -0.000000163 -0.000000016 33 1 0.000000821 -0.000000826 0.000000425 34 1 -0.000000173 0.000000694 -0.000000245 35 1 0.000001187 0.000001116 0.000000064 36 1 0.000000305 -0.000000473 0.000000212 37 1 -0.000001161 0.000000306 -0.000000407 38 1 -0.000001028 0.000000268 -0.000000366 39 1 -0.000000882 0.000000254 -0.000000324 40 1 0.000000393 -0.000000205 0.000000154 41 1 0.000000243 -0.000000188 0.000000119 42 1 0.000000417 -0.000000812 0.000000320 43 1 -0.000000201 -0.000000952 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001411 RMS 0.000000456 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 0.000000070 Search for a local minimum. Step number 142 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -8.64D-12 DEPred=-3.42D-11 R= 2.53D-01 Trust test= 2.53D-01 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.26705971D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64838 0.35162 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 -0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 -0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 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-0.00087 D109 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.553567D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681360 5.296134 7.291135 2 9 0 -1.137527 7.905081 3.756153 3 9 0 3.818391 9.714330 3.895162 4 8 0 3.133375 5.687218 4.876685 5 1 0 3.391123 5.429055 3.965704 6 7 0 5.358902 7.366242 0.981251 7 7 0 4.540786 5.973078 2.545036 8 7 0 5.011680 7.104839 3.122678 9 7 0 2.004545 7.550149 8.468182 10 7 0 -0.402260 9.353915 15.460026 11 6 0 4.769132 6.181528 1.262308 12 6 0 5.489071 7.920770 2.171437 13 6 0 4.924410 7.275510 4.563120 14 6 0 3.515671 7.001718 5.052185 15 6 0 2.372623 8.051840 4.905978 16 6 0 1.032756 7.532466 4.538641 17 6 0 0.076655 8.366401 4.096389 18 6 0 0.271865 9.799036 4.214839 19 6 0 1.548687 10.216433 4.189312 20 6 0 2.586012 9.405638 4.365760 21 6 0 3.013399 7.630602 6.283467 22 6 0 2.262689 6.939587 7.351491 23 6 0 1.047631 5.496001 8.873039 24 6 0 1.313243 6.747715 9.348473 25 6 0 0.937733 7.291090 10.666800 26 6 0 0.270558 6.511160 11.617411 27 6 0 -0.076307 7.036737 12.849139 28 6 0 0.242474 8.363435 13.153804 29 6 0 0.909645 9.151809 12.212953 30 6 0 1.251739 8.616364 10.983039 31 6 0 -0.114403 8.912073 14.430049 32 1 0 4.500557 5.453281 0.510662 33 1 0 5.907958 8.892211 2.387991 34 1 0 0.829451 6.475508 4.642593 35 1 0 -0.577614 10.416284 4.500446 36 1 0 3.614124 8.436785 6.691007 37 1 0 0.524755 4.685892 9.358411 38 1 0 0.018069 5.479785 11.399672 39 1 0 -0.592917 6.424937 13.579521 40 1 0 1.156462 10.180357 12.449713 41 1 0 1.768409 9.220276 10.247919 42 1 0 5.254263 8.281089 4.805019 43 1 0 5.585828 6.551640 5.046402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220041 0.000000 3 F 5.968249 5.277673 0.000000 4 O 2.844444 4.941166 4.201222 0.000000 5 H 3.741584 5.165587 4.307101 0.981309 0.000000 6 N 7.591068 7.084774 4.046921 4.790251 4.065933 7 N 5.582117 6.119043 4.042482 2.738450 1.906826 8 N 5.633692 6.233332 2.971550 2.934999 2.478942 9 N 2.563294 5.674664 5.374591 4.200431 5.166618 10 N 9.356166 11.816107 12.316245 11.745318 12.724532 11 C 6.831180 6.639166 4.507385 3.997970 3.126256 12 C 6.899181 6.813470 2.996541 4.225687 3.718794 13 C 4.677325 6.147734 2.759943 2.414291 2.473312 14 C 3.359555 4.914063 2.964559 1.380167 1.915521 15 C 3.709547 3.696591 2.424019 2.484158 2.966556 16 C 3.605287 2.336933 3.596437 2.816348 3.211618 17 C 4.712539 1.342690 3.982209 4.138892 4.430664 18 C 5.632620 2.404963 3.561912 5.053052 5.374810 19 C 5.817925 3.570115 2.343115 4.847423 5.134546 20 C 5.124865 4.060546 1.354810 3.793059 4.076942 21 C 2.870447 4.867529 3.270158 2.402118 3.218930 22 C 1.744284 5.041836 4.697405 2.907093 3.875387 23 C 1.715803 6.063094 7.088771 4.511955 5.438600 24 C 2.544649 6.214484 6.694414 4.943119 5.918669 25 C 3.990983 7.241598 7.747604 6.396771 7.375024 26 C 4.709917 8.107102 9.081881 7.369667 8.334116 27 C 6.083626 9.195793 10.124816 8.699614 9.670736 28 C 6.771235 9.509487 10.016714 9.166796 10.146219 29 C 6.299687 8.789921 8.829659 8.412442 9.382629 30 C 4.983840 7.644763 7.617823 7.029083 7.998680 31 C 8.201455 10.769999 11.273612 10.593135 11.572495 32 H 7.344888 6.952160 5.484225 4.581056 3.628877 33 H 7.405182 7.244663 2.704392 4.915678 4.562574 34 H 3.021829 2.588138 4.470166 2.446277 2.848756 35 H 6.253547 2.678360 4.492657 6.023045 6.396036 36 H 3.736231 5.610193 3.080682 3.329115 4.064904 37 H 2.446172 6.671706 8.122827 5.281422 6.152206 38 H 4.436253 8.101904 9.417616 7.231702 8.163574 39 H 6.781617 9.949171 11.138517 9.495727 10.454178 40 H 7.123348 9.274549 8.971254 9.024812 9.977323 41 H 4.914167 7.233066 6.693583 6.572350 7.514837 42 H 5.277913 6.488180 2.223454 3.351338 3.508537 43 H 4.675467 6.978542 3.801552 2.605869 2.691622 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206076 6.633501 6.149437 0.000000 10 N 15.709130 14.235896 13.659401 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439642 12 C 1.319465 2.198255 1.341084 7.206129 14.606447 13 C 3.609266 2.432316 1.453140 4.883702 12.305923 14 C 4.483625 2.897371 2.443701 3.775356 11.366889 15 C 4.979095 3.820501 3.322889 3.616141 10.990146 16 C 5.603410 4.325787 4.244956 4.047960 11.164838 17 C 6.213416 5.297467 5.185954 4.847226 11.416514 18 C 6.500195 5.970753 5.560338 5.113766 11.274166 19 C 5.738727 5.446316 4.776195 5.062174 11.470795 20 C 4.827314 4.349557 3.566902 4.539913 11.489786 21 C 5.803858 4.365337 3.776260 2.407746 9.942121 22 C 7.095670 5.406096 5.046496 1.298624 8.870134 23 C 9.185053 7.243850 7.167196 2.301982 7.770076 24 C 9.314523 7.569931 7.250276 1.377211 6.861947 25 C 10.647171 8.982327 8.575868 2.457462 5.387563 26 C 11.821604 10.041533 9.746342 3.742172 4.826969 27 C 13.057445 11.341229 10.977081 4.877123 3.506036 28 C 13.241725 11.693385 11.178232 5.071625 2.591407 29 C 12.212095 10.805467 10.180858 4.217514 3.507909 30 C 10.884271 9.434229 8.843480 2.833379 4.829400 31 C 14.601946 13.098168 12.545894 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130206 7.348911 14.522745 34 H 5.891924 4.292574 4.494134 4.143771 11.261403 35 H 7.545179 7.054341 6.641093 5.534004 11.012347 36 H 6.065611 4.910971 4.057119 2.556407 9.688558 37 H 10.036437 8.012954 8.054077 3.344586 7.738185 38 H 11.858614 9.955043 9.802325 4.101966 5.627791 39 H 13.965194 12.178627 11.883575 5.842833 3.485909 40 H 12.534168 11.280845 10.550597 4.846630 3.489213 41 H 10.109413 8.807087 8.109435 2.452049 5.647629 42 H 3.933077 3.308094 2.067046 4.951132 12.111003 43 H 4.152171 2.771945 2.082400 5.052839 12.335052 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075175 3.610773 1.516144 0.000000 15 C 4.745277 4.148150 2.689211 1.559067 0.000000 16 C 5.149748 5.060947 3.900205 2.590423 1.483216 17 C 5.901273 5.761795 4.990852 3.821353 2.454761 18 C 6.482995 5.909536 5.304305 4.364449 2.818431 19 C 5.934566 4.986834 4.492690 3.866260 2.424447 20 C 4.979188 3.930348 3.169305 2.667260 1.473139 21 C 5.513116 4.808528 2.595698 1.470995 1.576550 22 C 6.628353 6.181038 3.869446 2.619280 2.688815 23 C 8.499574 8.397463 6.063949 4.791381 4.901581 24 C 8.811912 8.385908 6.018197 4.834593 4.749610 25 C 10.215440 9.658281 7.290319 6.184933 5.985376 26 C 11.294866 10.883305 8.485611 7.339863 7.199702 27 C 12.588261 12.073454 9.681028 8.584639 8.373859 28 C 12.909649 12.179291 9.843981 8.843320 8.524158 29 C 11.984775 11.104893 8.840745 7.917755 7.532736 30 C 10.620409 9.802202 7.516765 6.550381 6.205299 31 C 14.307138 13.514998 11.199297 10.235781 9.880953 32 H 1.080485 3.134299 4.463472 4.898274 5.531673 33 H 3.148315 1.079842 2.883101 4.049066 4.420981 34 H 5.199408 5.468772 4.173130 2.767751 2.221615 35 H 7.550258 6.961074 6.335665 5.358980 3.802493 36 H 5.990910 4.920185 2.755597 2.180562 2.208130 37 H 9.262750 9.314584 7.004134 5.731684 5.879488 38 H 11.217450 11.002300 8.604374 7.405409 7.370716 39 H 13.435943 13.014319 10.604710 9.483071 9.309758 40 H 12.417731 11.380694 9.210533 8.390055 7.932060 41 H 9.948846 8.986747 6.786708 5.913592 5.501514 42 H 4.146602 2.668468 1.085590 2.172690 2.892507 43 H 3.888874 3.185798 1.093172 2.118526 3.548944 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755339 2.366036 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734859 4.061691 3.635572 2.647831 22 C 3.126718 4.172557 4.688115 4.609435 3.885940 23 C 4.788990 5.656711 6.388800 6.668646 6.161773 24 C 4.881495 5.633266 6.062114 6.221284 5.788948 25 C 6.133647 6.713275 6.954206 7.133635 6.847718 26 C 7.192566 7.748890 8.099890 8.398769 8.144064 27 C 8.398819 8.854493 9.072082 9.367160 9.201487 28 C 8.691150 9.058934 9.053559 9.246725 9.154675 29 C 7.844265 8.196911 8.049565 8.119151 8.028267 30 C 6.538582 6.990654 6.940274 6.985923 6.796442 31 C 10.052823 10.349821 10.260918 10.456573 10.431959 32 H 5.707300 6.396453 7.105515 6.703254 5.843662 33 H 5.499254 6.099114 5.993767 4.899139 3.900064 34 H 1.081341 2.107254 3.397016 3.836311 3.427507 35 H 3.303204 2.189372 1.088201 2.158217 3.323865 36 H 3.480508 4.387560 4.376967 3.700224 2.720747 37 H 5.620607 6.437066 7.257033 7.639038 7.172959 38 H 7.233038 7.853275 8.387024 8.761730 8.454737 39 H 9.252402 9.702959 9.991480 10.350746 10.192329 40 H 8.343362 8.615941 8.291024 8.269786 8.245854 41 H 5.998812 6.436805 6.242810 6.143886 5.941602 42 H 4.295639 5.226572 5.241828 4.225629 2.928672 43 H 4.685115 5.877658 6.282936 5.519404 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101417 4.727601 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214921 4.270555 2.796157 29 C 6.472917 5.509851 4.953685 3.761356 2.419432 30 C 5.114797 4.125741 3.772323 2.483433 1.398198 31 C 8.819984 7.723163 6.625724 5.704825 4.230439 32 H 6.346467 7.349428 9.047313 9.483746 10.918718 33 H 5.014465 6.460422 8.787086 8.611537 9.788024 34 H 2.965862 3.099625 4.347840 4.738508 6.080130 35 H 4.882065 5.318195 6.780132 6.366876 7.077220 36 H 1.084846 2.122314 4.471729 3.899889 4.927739 37 H 4.931526 3.482425 1.079472 2.207470 2.944400 38 H 6.306629 4.853567 2.728394 2.737250 2.159562 39 H 8.227488 6.870787 5.070039 4.651817 3.402507 40 H 6.926186 6.141514 5.894712 4.628747 3.402129 41 H 4.449039 3.719563 4.034853 2.670157 2.141784 42 H 2.762320 4.151344 6.480838 6.206919 7.346633 43 H 3.051537 4.062904 6.029325 6.066403 7.330788 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654644 12.787391 11.411862 33 H 11.073928 12.193844 12.177029 11.026350 9.779127 34 H 6.997266 8.275432 8.737822 8.029904 6.705434 35 H 8.162143 9.020717 8.931257 7.955728 6.972106 36 H 6.257549 7.314507 7.289797 6.190100 4.902514 37 H 2.915356 4.251228 5.292355 5.314223 4.314688 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624306 9.729916 9.737917 8.631995 7.368890 43 H 8.451739 9.652865 9.877449 8.943546 7.634859 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464040 4.163097 0.000000 34 H 10.130252 5.620927 6.059284 0.000000 35 H 10.053568 8.144789 6.989128 4.186855 0.000000 36 H 8.603521 6.919807 4.897452 3.974546 5.127148 37 H 6.632544 9.730290 9.760058 5.053168 7.592920 38 H 4.580539 11.775565 11.293619 6.878076 8.504304 39 H 2.671745 14.059967 13.175704 9.049551 9.917696 40 H 2.673083 13.269105 11.201531 8.647772 8.139627 41 H 4.596757 10.792083 8.889430 6.311504 6.322003 42 H 11.039109 5.196736 2.577365 4.781785 6.217927 43 H 11.230187 4.791361 3.556570 4.774095 7.295311 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621705 2.248053 0.000000 39 H 8.318555 4.700132 2.453234 0.000000 40 H 6.499449 6.335957 4.949131 4.294179 0.000000 41 H 4.083154 4.785241 4.287364 4.948672 2.478736 42 H 2.504246 7.485122 8.874372 10.706386 8.879220 43 H 3.185297 6.905714 8.515448 10.535989 9.359267 41 42 43 41 H 0.000000 42 H 6.531341 0.000000 43 H 6.982126 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571869624 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000027 0.000012 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3062 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2344 1510. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000813 0.000000126 -0.000000271 2 9 0.000000377 0.000001403 -0.000000245 3 9 0.000000943 -0.000000210 0.000000383 4 8 -0.000000486 -0.000000136 -0.000000097 5 1 -0.000000461 -0.000000124 -0.000000112 6 7 0.000000331 -0.000000474 0.000000200 7 7 -0.000000127 -0.000000406 0.000000084 8 7 0.000000016 -0.000000573 0.000000213 9 7 -0.000000134 -0.000000112 -0.000000018 10 7 -0.000000129 0.000000049 -0.000000038 11 6 0.000000053 -0.000000198 0.000000088 12 6 0.000000546 -0.000000763 0.000000248 13 6 0.000000166 -0.000000738 0.000000205 14 6 0.000000023 -0.000000361 -0.000000024 15 6 0.000000271 0.000000227 0.000000081 16 6 0.000000248 0.000000564 -0.000000041 17 6 0.000000378 0.000001072 -0.000000079 18 6 0.000000936 0.000000765 0.000000044 19 6 0.000001264 0.000000526 0.000000196 20 6 0.000000711 0.000000105 0.000000136 21 6 0.000000007 -0.000000225 0.000000029 22 6 -0.000000184 -0.000000080 -0.000000002 23 6 -0.000000822 0.000000157 -0.000000262 24 6 -0.000000507 0.000000064 -0.000000184 25 6 -0.000000380 0.000000039 -0.000000121 26 6 -0.000000766 0.000000181 -0.000000272 27 6 -0.000000680 0.000000156 -0.000000231 28 6 -0.000000254 0.000000044 -0.000000097 29 6 0.000000105 -0.000000088 0.000000056 30 6 0.000000050 -0.000000117 0.000000029 31 6 -0.000000140 0.000000004 -0.000000027 32 1 -0.000000216 -0.000000143 -0.000000009 33 1 0.000000783 -0.000000781 0.000000432 34 1 -0.000000207 0.000000642 -0.000000184 35 1 0.000001123 0.000001168 0.000000039 36 1 0.000000295 -0.000000446 0.000000192 37 1 -0.000001180 0.000000311 -0.000000425 38 1 -0.000001083 0.000000286 -0.000000384 39 1 -0.000000944 0.000000280 -0.000000339 40 1 0.000000414 -0.000000201 0.000000172 41 1 0.000000273 -0.000000190 0.000000124 42 1 0.000000385 -0.000000836 0.000000306 43 1 -0.000000184 -0.000000966 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001403 RMS 0.000000458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000035 Search for a local minimum. Step number 143 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -5.46D-12 DEPred=-1.55D-11 R= 3.51D-01 Trust test= 3.51D-01 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.42541987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75462 0.24538 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 -0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 -0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 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-0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 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 0.000008 0.000004 NO Predicted change in Energy=-3.218773D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681372 5.296129 7.291140 2 9 0 -1.137523 7.905082 3.756159 3 9 0 3.818399 9.714330 3.895174 4 8 0 3.133377 5.687216 4.876685 5 1 0 3.391122 5.429054 3.965703 6 7 0 5.358885 7.366249 0.981245 7 7 0 4.540780 5.973079 2.545031 8 7 0 5.011676 7.104839 3.122674 9 7 0 2.004552 7.550147 8.468184 10 7 0 -0.402279 9.353922 15.460017 11 6 0 4.769118 6.181534 1.262302 12 6 0 5.489062 7.920773 2.171432 13 6 0 4.924413 7.275506 4.563116 14 6 0 3.515675 7.001715 5.052186 15 6 0 2.372627 8.051839 4.905983 16 6 0 1.032759 7.532467 4.538649 17 6 0 0.076660 8.366402 4.096394 18 6 0 0.271871 9.799037 4.214840 19 6 0 1.548694 10.216433 4.189314 20 6 0 2.586018 9.405637 4.365766 21 6 0 3.013407 7.630598 6.283469 22 6 0 2.262699 6.939583 7.351495 23 6 0 1.047641 5.495997 8.873043 24 6 0 1.313249 6.747712 9.348475 25 6 0 0.937735 7.291089 10.666801 26 6 0 0.270558 6.511160 11.617411 27 6 0 -0.076312 7.036739 12.849137 28 6 0 0.242466 8.363438 13.153800 29 6 0 0.909639 9.151811 12.212949 30 6 0 1.251737 8.616364 10.983037 31 6 0 -0.114416 8.912077 14.430042 32 1 0 4.500539 5.453290 0.510655 33 1 0 5.907948 8.892214 2.387987 34 1 0 0.829452 6.475509 4.642605 35 1 0 -0.577608 10.416286 4.500443 36 1 0 3.614134 8.436780 6.691009 37 1 0 0.524766 4.685888 9.358415 38 1 0 0.018072 5.479784 11.399673 39 1 0 -0.592923 6.424939 13.579519 40 1 0 1.156452 10.180360 12.449708 41 1 0 1.768408 9.220275 10.247918 42 1 0 5.254269 8.281082 4.805017 43 1 0 5.585831 6.551632 5.046394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220047 0.000000 3 F 5.968247 5.277676 0.000000 4 O 2.844444 4.941163 4.201223 0.000000 5 H 3.741583 5.165583 4.307103 0.981309 0.000000 6 N 7.591066 7.084759 4.046921 4.790250 4.065932 7 N 5.582117 6.119035 4.042485 2.738451 1.906826 8 N 5.633691 6.233325 2.971551 2.934999 2.478941 9 N 2.563294 5.674662 5.374584 4.200432 5.166619 10 N 9.356166 11.816091 12.316234 11.745319 12.724533 11 C 6.831179 6.639153 4.507386 3.997970 3.126256 12 C 6.899179 6.813459 2.996539 4.225686 3.718793 13 C 4.677324 6.147732 2.759942 2.414291 2.473311 14 C 3.359554 4.914062 2.964558 1.380167 1.915521 15 C 3.709548 3.696591 2.424019 2.484158 2.966557 16 C 3.605289 2.336933 3.596439 2.816347 3.211617 17 C 4.712545 1.342690 3.982211 4.138890 4.430661 18 C 5.632628 2.404963 3.561912 5.053051 5.374806 19 C 5.817932 3.570116 2.343115 4.847423 5.134544 20 C 5.124867 4.060547 1.354810 3.793059 4.076942 21 C 2.870447 4.867530 3.270154 2.402118 3.218929 22 C 1.744284 5.041838 4.697401 2.907093 3.875387 23 C 1.715803 6.063096 7.088767 4.511955 5.438600 24 C 2.544649 6.214482 6.694407 4.943119 5.918670 25 C 3.990983 7.241591 7.747596 6.396772 7.375025 26 C 4.709917 8.107095 9.081873 7.369668 8.334117 27 C 6.083626 9.195783 10.124807 8.699615 9.670737 28 C 6.771235 9.509475 10.016704 9.166797 10.146219 29 C 6.299687 8.789909 8.829649 8.412443 9.382630 30 C 4.983840 7.644753 7.617814 7.029084 7.998681 31 C 8.201455 10.769985 11.273602 10.593136 11.572495 32 H 7.344888 6.952145 5.484227 4.581055 3.628877 33 H 7.405179 7.244652 2.704386 4.915676 4.562573 34 H 3.021828 2.588137 4.470169 2.446277 2.848757 35 H 6.253558 2.678359 4.492657 6.023045 6.396034 36 H 3.736231 5.610195 3.080674 3.329115 4.064904 37 H 2.446172 6.671707 8.122823 5.281421 6.152206 38 H 4.436253 8.101899 9.417610 7.231703 8.163574 39 H 6.781617 9.949161 11.138509 9.495728 10.454178 40 H 7.123348 9.274535 8.971243 9.024813 9.977324 41 H 4.914167 7.233056 6.693572 6.572351 7.514838 42 H 5.277911 6.488180 2.223452 3.351337 3.508537 43 H 4.675465 6.978540 3.801550 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633502 6.149437 0.000000 10 N 15.709128 14.235898 13.659404 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439641 12 C 1.319465 2.198255 1.341084 7.206127 14.606447 13 C 3.609266 2.432315 1.453140 4.883705 12.305930 14 C 4.483623 2.897371 2.443701 3.775356 11.366890 15 C 4.979090 3.820501 3.322888 3.616138 10.990139 16 C 5.603402 4.325784 4.244954 4.047955 11.164825 17 C 6.213402 5.297461 5.185948 4.847225 11.416502 18 C 6.500177 5.970745 5.560331 5.113769 11.274157 19 C 5.738712 5.446311 4.776190 5.062176 11.470788 20 C 4.827306 4.349555 3.566899 4.539910 11.489778 21 C 5.803855 4.365336 3.776259 2.407746 9.942122 22 C 7.095667 5.406096 5.046495 1.298624 8.870134 23 C 9.185051 7.243851 7.167196 2.301982 7.770076 24 C 9.314521 7.569932 7.250276 1.377212 6.861947 25 C 10.647169 8.982329 8.575869 2.457462 5.387563 26 C 11.821602 10.041534 9.746344 3.742173 4.826969 27 C 13.057442 11.341231 10.977083 4.877123 3.506036 28 C 13.241723 11.693387 11.178235 5.071625 2.591407 29 C 12.212092 10.805469 10.180860 4.217514 3.507909 30 C 10.884269 9.434231 8.843481 2.833379 4.829400 31 C 14.601944 13.098170 12.545897 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599362 16.209132 33 H 2.146849 3.227252 2.130206 7.348908 14.522744 34 H 5.891921 4.292576 4.494134 4.143762 11.261387 35 H 7.545160 7.054333 6.641086 5.534011 11.012340 36 H 6.065608 4.910971 4.057118 2.556409 9.688561 37 H 10.036435 8.012954 8.054077 3.344586 7.738185 38 H 11.858612 9.955045 9.802326 4.101967 5.627792 39 H 13.965192 12.178629 11.883577 5.842833 3.485909 40 H 12.534166 11.280847 10.550599 4.846630 3.489213 41 H 10.109410 8.807088 8.109437 2.452050 5.647629 42 H 3.933077 3.308094 2.067046 4.951134 12.111009 43 H 4.152173 2.771943 2.082400 5.052845 12.335065 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075173 3.610771 1.516144 0.000000 15 C 4.745274 4.148146 2.689212 1.559069 0.000000 16 C 5.149742 5.060941 3.900204 2.590422 1.483215 17 C 5.901262 5.761784 4.990851 3.821352 2.454760 18 C 6.482980 5.909523 5.304305 4.364450 2.818431 19 C 5.934555 4.986823 4.492690 3.866262 2.424448 20 C 4.979182 3.930342 3.169306 2.667261 1.473139 21 C 5.513114 4.808526 2.595698 1.470995 1.576550 22 C 6.628351 6.181035 3.869447 2.619280 2.688815 23 C 8.499573 8.397461 6.063949 4.791381 4.901580 24 C 8.811911 8.385906 6.018200 4.834593 4.749607 25 C 10.215439 9.658279 7.290323 6.184934 5.985372 26 C 11.294865 10.883304 8.485615 7.339864 7.199698 27 C 12.588261 12.073453 9.681033 8.584639 8.373854 28 C 12.909648 12.179291 9.843986 8.843321 8.524152 29 C 11.984773 11.104892 8.840751 7.917756 7.532730 30 C 10.620408 9.802201 7.516770 6.550382 6.205294 31 C 14.307137 13.514998 11.199303 10.235782 9.880946 32 H 1.080485 3.134299 4.463472 4.898273 5.531670 33 H 3.148315 1.079842 2.883101 4.049063 4.420976 34 H 5.199407 5.468770 4.173130 2.767750 2.221615 35 H 7.550242 6.961060 6.335666 5.358982 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262749 9.314582 7.004135 5.731684 5.879487 38 H 11.217450 11.002299 8.604377 7.405409 7.370713 39 H 13.435942 13.014319 10.604714 9.483071 9.309753 40 H 12.417730 11.380694 9.210539 8.390056 7.932053 41 H 9.948845 8.986746 6.786713 5.913593 5.501508 42 H 4.146601 2.668468 1.085590 2.172690 2.892509 43 H 3.888874 3.185799 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641399 3.734861 4.061695 3.635576 2.647831 22 C 3.126717 4.172560 4.688120 4.609440 3.885941 23 C 4.788988 5.656714 6.388806 6.668650 6.161773 24 C 4.881490 5.633264 6.062117 6.221287 5.788946 25 C 6.133640 6.713270 6.954206 7.133635 6.847714 26 C 7.192558 7.748885 8.099889 8.398768 8.144060 27 C 8.398809 8.854485 9.072079 9.367157 9.201482 28 C 8.691140 9.058924 9.053553 9.246720 9.154669 29 C 7.844254 8.196901 8.049559 8.119146 8.028260 30 C 6.538572 6.990647 6.940271 6.985920 6.796436 31 C 10.052811 10.349810 10.260911 10.456567 10.431951 32 H 5.707294 6.396440 7.105499 6.703242 5.843656 33 H 5.499248 6.099103 5.993753 4.899126 3.900056 34 H 1.081341 2.107254 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387562 4.376972 3.700228 2.720747 37 H 5.620606 6.437068 7.257039 7.639042 7.172959 38 H 7.233032 7.853272 8.387025 8.761731 8.454734 39 H 9.252393 9.702952 9.991477 10.350744 10.192324 40 H 8.343350 8.615930 8.291016 8.269780 8.245846 41 H 5.998803 6.436797 6.242806 6.143883 5.941596 42 H 4.295640 5.226573 5.241830 4.225632 2.928674 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727601 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214921 4.270555 2.796157 29 C 6.472917 5.509851 4.953685 3.761356 2.419432 30 C 5.114798 4.125741 3.772323 2.483433 1.398198 31 C 8.819984 7.723163 6.625724 5.704825 4.230439 32 H 6.346465 7.349427 9.047312 9.483744 10.918716 33 H 5.014461 6.460419 8.787083 8.611535 9.788022 34 H 2.965860 3.099620 4.347834 4.738499 6.080118 35 H 4.882072 5.318205 6.780141 6.366883 7.077223 36 H 1.084846 2.122314 4.471730 3.899891 4.927742 37 H 4.931526 3.482425 1.079472 2.207470 2.944400 38 H 6.306629 4.853567 2.728394 2.737250 2.159562 39 H 8.227488 6.870787 5.070039 4.651817 3.402507 40 H 6.926187 6.141514 5.894712 4.628747 3.402129 41 H 4.449039 3.719563 4.034853 2.670157 2.141784 42 H 2.762320 4.151344 6.480838 6.206921 7.346636 43 H 3.051539 4.062906 6.029327 6.066408 7.330796 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931967 13.254924 13.654642 12.787388 11.411859 33 H 11.073927 12.193843 12.177028 11.026349 9.779125 34 H 6.997253 8.275419 8.737807 8.029890 6.705421 35 H 8.162147 9.020717 8.931254 7.955725 6.972106 36 H 6.257551 7.314509 7.289800 6.190104 4.902517 37 H 2.915356 4.251228 5.292355 5.314223 4.314688 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624309 9.729920 9.737922 8.632001 7.368895 43 H 8.451747 9.652875 9.877460 8.943557 7.634869 31 32 33 34 35 31 C 0.000000 32 H 15.066863 0.000000 33 H 13.464040 4.163096 0.000000 34 H 10.130236 5.620927 6.059281 0.000000 35 H 10.053564 8.144772 6.989113 4.186854 0.000000 36 H 8.603524 6.919805 4.897448 3.974544 5.127156 37 H 6.632544 9.730289 9.760056 5.053161 7.592930 38 H 4.580539 11.775564 11.293618 6.878065 8.504309 39 H 2.671745 14.059966 13.175703 9.049538 9.917697 40 H 2.673083 13.269103 11.201529 8.647757 8.139622 41 H 4.596757 10.792081 8.889428 6.311491 6.322002 42 H 11.039114 5.196736 2.577365 4.781786 6.217930 43 H 11.230200 4.791361 3.556573 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621707 2.248053 0.000000 39 H 8.318557 4.700132 2.453234 0.000000 40 H 6.499452 6.335957 4.949131 4.294179 0.000000 41 H 4.083157 4.785241 4.287364 4.948672 2.478736 42 H 2.504246 7.485122 8.874374 10.706390 8.879226 43 H 3.185299 6.905715 8.515454 10.535999 9.359280 41 42 43 41 H 0.000000 42 H 6.531346 0.000000 43 H 6.982137 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185743 0.0636833 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3575218628 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000010 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2087 267. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2459. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2886 914. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000826 0.000000098 -0.000000268 2 9 0.000000452 0.000001444 -0.000000215 3 9 0.000000870 -0.000000321 0.000000330 4 8 -0.000000487 -0.000000202 -0.000000127 5 1 -0.000000481 -0.000000112 -0.000000089 6 7 0.000000490 -0.000000566 0.000000313 7 7 -0.000000238 -0.000000332 0.000000056 8 7 0.000000091 -0.000000548 0.000000199 9 7 -0.000000109 -0.000000115 -0.000000006 10 7 -0.000000057 0.000000002 -0.000000004 11 6 0.000000037 -0.000000317 0.000000015 12 6 0.000000460 -0.000000639 0.000000274 13 6 0.000000139 -0.000000676 0.000000108 14 6 -0.000000028 -0.000000318 0.000000013 15 6 0.000000374 0.000000212 0.000000146 16 6 0.000000125 0.000000612 -0.000000157 17 6 0.000000335 0.000000849 -0.000000151 18 6 0.000000995 0.000001001 0.000000055 19 6 0.000001183 0.000000283 0.000000251 20 6 0.000000850 0.000000309 0.000000139 21 6 0.000000025 -0.000000174 0.000000157 22 6 -0.000000299 -0.000000047 -0.000000028 23 6 -0.000000875 0.000000195 -0.000000302 24 6 -0.000000457 0.000000042 -0.000000182 25 6 -0.000000422 0.000000044 -0.000000141 26 6 -0.000000765 0.000000178 -0.000000243 27 6 -0.000000663 0.000000206 -0.000000223 28 6 -0.000000243 0.000000024 -0.000000055 29 6 0.000000103 -0.000000119 0.000000089 30 6 0.000000012 -0.000000077 0.000000027 31 6 -0.000000184 0.000000029 -0.000000130 32 1 -0.000000173 -0.000000184 -0.000000016 33 1 0.000000797 -0.000000803 0.000000437 34 1 -0.000000185 0.000000611 -0.000000238 35 1 0.000001104 0.000001164 0.000000105 36 1 0.000000312 -0.000000457 0.000000203 37 1 -0.000001162 0.000000312 -0.000000417 38 1 -0.000001084 0.000000283 -0.000000389 39 1 -0.000000925 0.000000276 -0.000000348 40 1 0.000000439 -0.000000214 0.000000175 41 1 0.000000282 -0.000000196 0.000000126 42 1 0.000000394 -0.000000802 0.000000327 43 1 -0.000000209 -0.000000956 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001444 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000058 Search for a local minimum. Step number 144 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= 0.00D+00 DEPred=-3.22D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-7.06793427D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 -0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 -0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 -0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R20 2.06580 -0.00000 0.00000 -0.00000 -0.00000 2.06580 R21 2.94621 0.00000 0.00000 -0.00001 -0.00001 2.94621 R22 2.77978 0.00000 0.00000 0.00000 0.00000 2.77978 R23 2.80287 0.00000 0.00000 0.00000 0.00000 2.80287 R24 2.78383 0.00000 0.00000 0.00000 0.00000 2.78383 R25 2.97925 0.00000 0.00000 0.00000 0.00000 2.97925 R26 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74146 0.00000 0.00000 0.00000 0.00000 2.74146 R29 2.53896 0.00000 0.00000 -0.00000 -0.00000 2.53895 R30 2.05640 0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51026 -0.00000 0.00000 -0.00000 -0.00000 2.51025 R32 2.79126 0.00000 0.00000 -0.00000 -0.00000 2.79126 R33 2.05006 0.00000 0.00000 -0.00000 -0.00000 2.05006 R34 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78647 0.00000 0.00000 0.00000 0.00000 2.78647 R37 2.64364 0.00000 0.00000 0.00000 0.00000 2.64364 R38 2.64221 0.00000 0.00000 0.00000 0.00000 2.64221 R39 2.61418 -0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R41 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R44 2.71040 -0.00000 0.00000 -0.00000 -0.00000 2.71040 R45 2.61604 0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R47 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A1 1.55224 -0.00000 0.00000 0.00000 0.00000 1.55224 A2 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A3 1.79634 0.00000 0.00000 0.00000 0.00000 1.79634 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.90655 -0.00000 0.00000 -0.00000 -0.00000 1.90655 A6 2.09413 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00092 D96 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D97 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13838 -0.00000 0.00000 0.00000 0.00000 3.13839 D100 -0.00201 -0.00000 0.00000 0.00000 0.00000 -0.00201 D101 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D102 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D103 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D104 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00037 D105 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.490695D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681338 5.296147 7.291125 2 9 0 -1.137540 7.905053 3.756135 3 9 0 3.818362 9.714334 3.895132 4 8 0 3.133382 5.687224 4.876689 5 1 0 3.391142 5.429057 3.965713 6 7 0 5.358931 7.366230 0.981262 7 7 0 4.540818 5.973073 2.545054 8 7 0 5.011689 7.104848 3.122689 9 7 0 2.004532 7.550158 8.468178 10 7 0 -0.402208 9.353895 15.460051 11 6 0 4.769175 6.181511 1.262327 12 6 0 5.489079 7.920775 2.171443 13 6 0 4.924404 7.275533 4.563127 14 6 0 3.515664 7.001729 5.052184 15 6 0 2.372608 8.051839 4.905963 16 6 0 1.032746 7.532453 4.538623 17 6 0 0.076638 8.366382 4.096373 18 6 0 0.271837 9.799019 4.214825 19 6 0 1.548656 10.216423 4.189296 20 6 0 2.585988 9.405637 4.365740 21 6 0 3.013379 7.630616 6.283460 22 6 0 2.262671 6.939599 7.351484 23 6 0 1.047613 5.496011 8.873032 24 6 0 1.313230 6.747723 9.348468 25 6 0 0.937729 7.291094 10.666800 26 6 0 0.270513 6.511177 11.617393 27 6 0 -0.076338 7.036749 12.849127 28 6 0 0.242498 8.363428 13.153816 29 6 0 0.909708 9.151789 12.212982 30 6 0 1.251787 8.616350 10.983062 31 6 0 -0.114364 8.912059 14.430068 32 1 0 4.500619 5.453252 0.510686 33 1 0 5.907949 8.892224 2.387991 34 1 0 0.829450 6.475493 4.642572 35 1 0 -0.577645 10.416260 4.500437 36 1 0 3.614095 8.436806 6.691000 37 1 0 0.524741 4.685901 9.358404 38 1 0 0.017979 5.479817 11.399634 39 1 0 -0.592980 6.424959 13.579495 40 1 0 1.156566 10.180323 12.449761 41 1 0 1.768487 9.220252 10.247955 42 1 0 5.254243 8.281117 4.805019 43 1 0 5.585826 6.551675 5.046423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220021 0.000000 3 F 5.968251 5.277668 0.000000 4 O 2.844446 4.941172 4.201222 0.000000 5 H 3.741585 5.165602 4.307098 0.981309 0.000000 6 N 7.591068 7.084800 4.046923 4.790249 4.065930 7 N 5.582118 6.119070 4.042485 2.738450 1.906825 8 N 5.633694 6.233346 2.971551 2.934998 2.478940 9 N 2.563294 5.674673 5.374605 4.200430 5.166618 10 N 9.356166 11.816155 12.316269 11.745315 12.724530 11 C 6.831180 6.639199 4.507388 3.997969 3.126254 12 C 6.899182 6.813485 2.996540 4.225686 3.718791 13 C 4.677330 6.147739 2.759945 2.414292 2.473311 14 C 3.359557 4.914066 2.964560 1.380167 1.915522 15 C 3.709541 3.696592 2.424020 2.484157 2.966558 16 C 3.605275 2.336933 3.596434 2.816351 3.211625 17 C 4.712520 1.342690 3.982206 4.138896 4.430675 18 C 5.632599 2.404964 3.561911 5.053054 5.374820 19 C 5.817909 3.570113 2.343115 4.847422 5.134551 20 C 5.124859 4.060546 1.354810 3.793059 4.076945 21 C 2.870447 4.867526 3.270166 2.402119 3.218931 22 C 1.744284 5.041832 4.697414 2.907093 3.875387 23 C 1.715803 6.063085 7.088778 4.511956 5.438601 24 C 2.544649 6.214489 6.694426 4.943118 5.918669 25 C 3.990983 7.241614 7.747620 6.396770 7.375024 26 C 4.709917 8.107088 9.081892 7.369668 8.334117 27 C 6.083626 9.195793 10.124830 8.699614 9.670736 28 C 6.771235 9.509523 10.016735 9.166794 10.146217 29 C 6.299688 8.789984 8.829686 8.412439 9.382627 30 C 4.983840 7.644821 7.617849 7.029080 7.998678 31 C 8.201455 10.770041 11.273635 10.593132 11.572493 32 H 7.344888 6.952202 5.484229 4.581055 3.628876 33 H 7.405184 7.244671 2.704388 4.915676 4.562571 34 H 3.021822 2.588139 4.470161 2.446279 2.848759 35 H 6.253520 2.678363 4.492658 6.023045 6.396045 36 H 3.736233 5.610189 3.080695 3.329115 4.064905 37 H 2.446172 6.671696 8.122833 5.281422 6.152206 38 H 4.436253 8.101855 9.417621 7.231705 8.163576 39 H 6.781617 9.949152 11.138528 9.495728 10.454178 40 H 7.123348 9.274637 8.971286 9.024808 9.977320 41 H 4.914167 7.233151 6.693614 6.572345 7.514834 42 H 5.277918 6.488179 2.223456 3.351339 3.508537 43 H 4.675475 6.978548 3.801554 2.605872 2.691625 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206079 6.633501 6.149435 0.000000 10 N 15.709134 14.235892 13.659393 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838414 15.439644 12 C 1.319465 2.198255 1.341084 7.206129 14.606444 13 C 3.609266 2.432315 1.453140 4.883696 12.305906 14 C 4.483626 2.897374 2.443702 3.775355 11.366886 15 C 4.979103 3.820509 3.322891 3.616149 10.990165 16 C 5.603422 4.325801 4.244963 4.047972 11.164871 17 C 6.213441 5.297492 5.185968 4.847233 11.416552 18 C 6.500225 5.970778 5.560352 5.113767 11.274200 19 C 5.738752 5.446336 4.776206 5.062175 11.470822 20 C 4.827327 4.349569 3.566908 4.539921 11.489810 21 C 5.803862 4.365340 3.776261 2.407746 9.942121 22 C 7.095673 5.406097 5.046496 1.298624 8.870134 23 C 9.185054 7.243850 7.167196 2.301982 7.770076 24 C 9.314526 7.569930 7.250274 1.377212 6.861947 25 C 10.647174 8.982326 8.575865 2.457462 5.387563 26 C 11.821607 10.041533 9.746343 3.742173 4.826968 27 C 13.057448 11.341228 10.977079 4.877123 3.506035 28 C 13.241729 11.693382 11.178226 5.071625 2.591407 29 C 12.212098 10.805462 10.180847 4.217513 3.507910 30 C 10.884275 9.434225 8.843470 2.833378 4.829401 31 C 14.601950 13.098164 12.545886 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599369 16.209141 33 H 2.146849 3.227252 2.130205 7.348910 14.522741 34 H 5.891927 4.292581 4.494136 4.143789 11.261441 35 H 7.545212 7.054367 6.641107 5.533999 11.012381 36 H 6.065616 4.910974 4.057121 2.556403 9.688550 37 H 10.036437 8.012953 8.054077 3.344586 7.738185 38 H 11.858617 9.955047 9.802331 4.101968 5.627791 39 H 13.965197 12.178627 11.883576 5.842834 3.485908 40 H 12.534172 11.280839 10.550583 4.846629 3.489213 41 H 10.109416 8.807081 8.109422 2.452048 5.647630 42 H 3.933078 3.308094 2.067046 4.951126 12.110986 43 H 4.152170 2.771943 2.082399 5.052825 12.335017 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075177 3.610773 1.516144 0.000000 15 C 4.745287 4.148153 2.689209 1.559066 0.000000 16 C 5.149764 5.060953 3.900206 2.590424 1.483217 17 C 5.901304 5.761809 4.990856 3.821354 2.454761 18 C 6.483029 5.909554 5.304307 4.364448 2.818431 19 C 5.934593 4.986849 4.492689 3.866258 2.424445 20 C 4.979203 3.930355 3.169304 2.667259 1.473140 21 C 5.513121 4.808531 2.595697 1.470995 1.576550 22 C 6.628356 6.181039 3.869445 2.619281 2.688817 23 C 8.499574 8.397463 6.063949 4.791381 4.901581 24 C 8.811915 8.385908 6.018193 4.834593 4.749616 25 C 10.215443 9.658280 7.290311 6.184933 5.985386 26 C 11.294868 10.883307 8.485611 7.339865 7.199704 27 C 12.588264 12.073455 9.681024 8.584639 8.373864 28 C 12.909651 12.179289 9.843967 8.843319 8.524174 29 C 11.984778 11.104889 8.840724 7.917752 7.532761 30 C 10.620412 9.802199 7.516745 6.550378 6.205323 31 C 14.307140 13.514996 11.199282 10.235779 9.880970 32 H 1.080485 3.134299 4.463472 4.898277 5.531685 33 H 3.148315 1.079842 2.883101 4.049065 4.420981 34 H 5.199415 5.468771 4.173130 2.767752 2.221616 35 H 7.550294 6.961092 6.335664 5.358976 3.802491 36 H 5.990915 4.920189 2.755596 2.180562 2.208131 37 H 9.262750 9.314584 7.004135 5.731685 5.879488 38 H 11.217453 11.002305 8.604384 7.405413 7.370708 39 H 13.435945 13.014322 10.604711 9.483072 9.309759 40 H 12.417734 11.380688 9.210504 8.390050 7.932092 41 H 9.948849 8.986740 6.786679 5.913587 5.501548 42 H 4.146602 2.668468 1.085590 2.172690 2.892503 43 H 3.888872 3.185798 1.093172 2.118526 3.548942 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450718 0.000000 19 C 2.755337 2.366035 1.343556 0.000000 20 C 2.439522 2.729368 2.352195 1.328369 0.000000 21 C 2.641401 3.734855 4.061683 3.635565 2.647831 22 C 3.126720 4.172553 4.688105 4.609428 3.885941 23 C 4.788989 5.656702 6.388786 6.668636 6.161773 24 C 4.881504 5.633268 6.062111 6.221283 5.788954 25 C 6.133664 6.713287 6.954213 7.133641 6.847729 26 C 7.192565 7.748878 8.099871 8.398757 8.144064 27 C 8.398825 8.854492 9.072074 9.367156 9.201492 28 C 8.691177 9.058962 9.053582 9.246744 9.154694 29 C 7.844308 8.196963 8.049614 8.119189 8.028297 30 C 6.538623 6.990703 6.940319 6.985959 6.796470 31 C 10.052853 10.349854 10.260947 10.456597 10.431980 32 H 5.707320 6.396490 7.105557 6.703286 5.843680 33 H 5.499255 6.099121 5.993777 4.899147 3.900066 34 H 1.081341 2.107254 3.397017 3.836309 3.427507 35 H 3.303204 2.189373 1.088201 2.158217 3.323865 36 H 3.480509 4.387556 4.376957 3.700216 2.720748 37 H 5.620606 6.437056 7.257020 7.639028 7.172958 38 H 7.233017 7.853236 8.386979 8.761700 8.454726 39 H 9.252399 9.702944 9.991458 10.350732 10.192328 40 H 8.343419 8.616014 8.291097 8.269844 8.245894 41 H 5.998871 6.436879 6.242883 6.143943 5.941644 42 H 4.295637 5.226570 5.241824 4.225623 2.928667 43 H 4.685118 5.877662 6.282935 5.519400 4.196123 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270555 2.796157 29 C 6.472916 5.509851 4.953685 3.761356 2.419432 30 C 5.114796 4.125741 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346472 7.349432 9.047314 9.483749 10.918722 33 H 5.014466 6.460423 8.787086 8.611537 9.788023 34 H 2.965866 3.099633 4.347847 4.738524 6.080152 35 H 4.882053 5.318180 6.780110 6.366865 7.077220 36 H 1.084846 2.122313 4.471729 3.899886 4.927735 37 H 4.931526 3.482425 1.079472 2.207470 2.944400 38 H 6.306631 4.853568 2.728393 2.737251 2.159563 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141514 5.894713 4.628747 3.402129 41 H 4.449037 3.719562 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206916 7.346626 43 H 3.051534 4.062899 6.029323 6.066391 7.330770 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717997 2.453081 1.434282 2.453908 3.719632 32 H 11.931971 13.254929 13.654650 12.787398 11.411869 33 H 11.073931 12.193845 12.177026 11.026343 9.779121 34 H 6.997272 8.275447 8.737854 8.029951 6.705479 35 H 8.162114 9.020700 8.931278 7.955781 6.972153 36 H 6.257550 7.314505 7.289790 6.190088 4.902502 37 H 2.915356 4.251228 5.292355 5.314224 4.314689 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624308 9.729914 9.737904 8.631973 7.368870 43 H 8.451736 9.652854 9.877420 8.943503 7.634819 31 32 33 34 35 31 C 0.000000 32 H 15.066871 0.000000 33 H 13.464036 4.163097 0.000000 34 H 10.130287 5.620937 6.059280 0.000000 35 H 10.053597 8.144834 6.989139 4.186856 0.000000 36 H 8.603513 6.919812 4.897455 3.974550 5.127133 37 H 6.632545 9.730290 9.760059 5.053173 7.592898 38 H 4.580538 11.775566 11.293626 6.878063 8.504243 39 H 2.671744 14.059969 13.175707 9.049556 9.917662 40 H 2.673083 13.269114 11.201521 8.647830 8.139711 41 H 4.596757 10.792092 8.889421 6.311562 6.322083 42 H 11.039093 5.196736 2.577365 4.781784 6.217919 43 H 11.230154 4.791358 3.556571 4.774098 7.295306 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621711 2.248051 0.000000 39 H 8.318556 4.700132 2.453234 0.000000 40 H 6.499433 6.335958 4.949131 4.294179 0.000000 41 H 4.083134 4.785243 4.287364 4.948671 2.478736 42 H 2.504246 7.485124 8.874383 10.706389 8.879190 43 H 3.185291 6.905713 8.515462 10.535987 9.359212 41 42 43 41 H 0.000000 42 H 6.531311 0.000000 43 H 6.982071 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185725 0.0636831 0.0615257 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3563971196 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000004 -0.000010 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2082 300. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3292 2677. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000806 0.000000219 -0.000000330 2 9 0.000000202 0.000001332 -0.000000282 3 9 0.000000953 -0.000000099 0.000000394 4 8 -0.000000484 0.000000066 0.000000133 5 1 -0.000000410 -0.000000206 -0.000000253 6 7 0.000000284 -0.000000428 0.000000101 7 7 -0.000000122 -0.000000419 0.000000122 8 7 -0.000000070 -0.000000679 -0.000000014 9 7 -0.000000169 -0.000000110 0.000000023 10 7 -0.000000123 0.000000044 -0.000000160 11 6 0.000000067 -0.000000156 0.000000135 12 6 0.000000697 -0.000000739 0.000000420 13 6 0.000000092 -0.000000759 0.000000409 14 6 0.000000077 -0.000000500 -0.000000051 15 6 0.000000052 0.000000210 0.000000126 16 6 0.000000340 0.000000503 0.000000006 17 6 0.000000742 0.000001375 -0.000000017 18 6 0.000000787 0.000000524 0.000000057 19 6 0.000001005 0.000000778 0.000000113 20 6 0.000000861 -0.000000133 0.000000243 21 6 0.000000021 -0.000000292 -0.000000150 22 6 -0.000000129 -0.000000161 -0.000000070 23 6 -0.000000795 0.000000155 -0.000000171 24 6 -0.000000538 0.000000082 -0.000000168 25 6 -0.000000374 0.000000052 -0.000000106 26 6 -0.000000749 0.000000181 -0.000000259 27 6 -0.000000660 0.000000051 -0.000000322 28 6 -0.000000234 0.000000099 -0.000000156 29 6 0.000000115 -0.000000105 -0.000000034 30 6 0.000000044 -0.000000113 0.000000017 31 6 -0.000000180 0.000000038 0.000000232 32 1 -0.000000225 -0.000000117 -0.000000008 33 1 0.000000768 -0.000000823 0.000000368 34 1 -0.000000215 0.000000762 -0.000000160 35 1 0.000001206 0.000001162 -0.000000011 36 1 0.000000289 -0.000000453 0.000000178 37 1 -0.000001184 0.000000303 -0.000000444 38 1 -0.000001065 0.000000290 -0.000000374 39 1 -0.000000950 0.000000262 -0.000000310 40 1 0.000000399 -0.000000170 0.000000170 41 1 0.000000249 -0.000000186 0.000000137 42 1 0.000000396 -0.000000888 0.000000278 43 1 -0.000000164 -0.000000952 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001375 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000068 Search for a local minimum. Step number 145 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 3.09D-11 DEPred=-2.49D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01913 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-6.64541699D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R20 2.06580 0.00000 0.00000 0.00000 0.00000 2.06580 R21 2.94621 0.00000 0.00000 0.00001 0.00001 2.94621 R22 2.77978 -0.00000 0.00000 -0.00000 -0.00000 2.77978 R23 2.80287 -0.00000 0.00000 -0.00000 -0.00000 2.80287 R24 2.78383 0.00000 0.00000 -0.00000 -0.00000 2.78383 R25 2.97925 -0.00000 0.00000 -0.00000 -0.00000 2.97925 R26 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74146 -0.00000 0.00000 -0.00000 -0.00000 2.74146 R29 2.53895 0.00000 0.00000 0.00000 0.00000 2.53896 R30 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51025 0.00000 0.00000 0.00000 0.00000 2.51026 R32 2.79126 -0.00000 0.00000 0.00000 0.00000 2.79126 R33 2.05006 -0.00000 0.00000 0.00000 0.00000 2.05006 R34 2.57958 -0.00000 0.00000 0.00000 0.00000 2.57958 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78647 -0.00000 0.00000 -0.00000 -0.00000 2.78647 R37 2.64364 -0.00000 0.00000 0.00000 0.00000 2.64364 R38 2.64221 -0.00000 0.00000 -0.00000 -0.00000 2.64221 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R41 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R44 2.71040 0.00000 0.00000 0.00000 0.00000 2.71040 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R47 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A1 1.55224 0.00000 0.00000 0.00000 0.00000 1.55224 A2 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A3 1.79634 -0.00000 0.00000 -0.00000 -0.00000 1.79634 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.90655 0.00000 0.00000 0.00000 0.00000 1.90655 A6 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A7 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28238 A8 1.95571 0.00000 0.00000 0.00000 0.00000 1.95571 A9 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A11 2.12562 -0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 0.00000 0.00000 0.00000 0.00000 1.92730 A13 2.21085 -0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 -0.00000 0.00000 -0.00000 -0.00000 1.93301 A16 1.88749 -0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 0.00000 0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A21 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A22 2.01142 -0.00000 0.00000 -0.00000 -0.00000 2.01142 A23 2.00318 -0.00000 0.00000 0.00000 0.00000 2.00318 A24 2.12862 0.00000 0.00000 0.00000 0.00000 2.12862 A25 2.10605 0.00000 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0.00000 0.00000 0.00000 0.00000 3.14116 D97 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D100 -0.00201 0.00000 0.00000 -0.00000 -0.00000 -0.00201 D101 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D103 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D104 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D105 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D106 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D108 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.884805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681366 5.296132 7.291138 2 9 0 -1.137525 7.905064 3.756148 3 9 0 3.818389 9.714335 3.895175 4 8 0 3.133380 5.687217 4.876687 5 1 0 3.391129 5.429054 3.965707 6 7 0 5.358893 7.366251 0.981249 7 7 0 4.540789 5.973081 2.545035 8 7 0 5.011679 7.104844 3.122677 9 7 0 2.004548 7.550149 8.468184 10 7 0 -0.402260 9.353918 15.460026 11 6 0 4.769130 6.181534 1.262307 12 6 0 5.489063 7.920778 2.171436 13 6 0 4.924411 7.275513 4.563119 14 6 0 3.515673 7.001718 5.052187 15 6 0 2.372621 8.051838 4.905980 16 6 0 1.032756 7.532460 4.538644 17 6 0 0.076655 8.366391 4.096385 18 6 0 0.271860 9.799026 4.214827 19 6 0 1.548681 10.216428 4.189304 20 6 0 2.586007 9.405636 4.365761 21 6 0 3.013400 7.630602 6.283468 22 6 0 2.262694 6.939586 7.351494 23 6 0 1.047637 5.495999 8.873043 24 6 0 1.313246 6.747715 9.348475 25 6 0 0.937734 7.291091 10.666801 26 6 0 0.270536 6.511168 11.617403 27 6 0 -0.076328 7.036746 12.849131 28 6 0 0.242475 8.363436 13.153805 29 6 0 0.909668 9.151802 12.212962 30 6 0 1.251761 8.616357 10.983049 31 6 0 -0.114402 8.912074 14.430050 32 1 0 4.500556 5.453288 0.510661 33 1 0 5.907945 8.892221 2.387990 34 1 0 0.829453 6.475502 4.642603 35 1 0 -0.577623 10.416273 4.500425 36 1 0 3.614125 8.436787 6.691007 37 1 0 0.524763 4.685890 9.358414 38 1 0 0.018028 5.479800 11.399656 39 1 0 -0.592956 6.424952 13.579505 40 1 0 1.156500 10.180345 12.449729 41 1 0 1.768447 9.220263 10.247936 42 1 0 5.254263 8.281091 4.805019 43 1 0 5.585830 6.551642 5.046400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220042 0.000000 3 F 5.968245 5.277677 0.000000 4 O 2.844444 4.941162 4.201224 0.000000 5 H 3.741584 5.165584 4.307105 0.981309 0.000000 6 N 7.591067 7.084761 4.046926 4.790251 4.065934 7 N 5.582119 6.119037 4.042489 2.738452 1.906828 8 N 5.633692 6.233325 2.971554 2.935000 2.478942 9 N 2.563294 5.674669 5.374582 4.200431 5.166619 10 N 9.356166 11.816114 12.316232 11.745318 12.724532 11 C 6.831181 6.639155 4.507392 3.997972 3.126258 12 C 6.899180 6.813460 2.996544 4.225687 3.718794 13 C 4.677325 6.147732 2.759943 2.414291 2.473310 14 C 3.359555 4.914062 2.964558 1.380167 1.915521 15 C 3.709546 3.696591 2.424019 2.484159 2.966559 16 C 3.605285 2.336933 3.596440 2.816347 3.211619 17 C 4.712540 1.342690 3.982212 4.138890 4.430662 18 C 5.632624 2.404962 3.561912 5.053051 5.374808 19 C 5.817929 3.570116 2.343114 4.847424 5.134546 20 C 5.124864 4.060547 1.354810 3.793060 4.076944 21 C 2.870447 4.867531 3.270152 2.402118 3.218929 22 C 1.744284 5.041840 4.697399 2.907092 3.875387 23 C 1.715803 6.063096 7.088765 4.511955 5.438601 24 C 2.544649 6.214488 6.694405 4.943119 5.918670 25 C 3.990983 7.241602 7.747594 6.396772 7.375025 26 C 4.709917 8.107090 9.081869 7.369668 8.334118 27 C 6.083626 9.195784 10.124803 8.699615 9.670737 28 C 6.771235 9.509493 10.016702 9.166796 10.146219 29 C 6.299687 8.789941 8.829648 8.412441 9.382629 30 C 4.983840 7.644784 7.617814 7.029082 7.998680 31 C 8.201456 10.770006 11.273600 10.593135 11.572495 32 H 7.344890 6.952148 5.484233 4.581057 3.628879 33 H 7.405180 7.244652 2.704389 4.915677 4.562574 34 H 3.021823 2.588137 4.470170 2.446276 2.848759 35 H 6.253555 2.678359 4.492657 6.023046 6.396035 36 H 3.736232 5.610196 3.080670 3.329114 4.064904 37 H 2.446172 6.671707 8.122821 5.281421 6.152206 38 H 4.436253 8.101878 9.417604 7.231705 8.163576 39 H 6.781617 9.949153 11.138504 9.495729 10.454179 40 H 7.123348 9.274578 8.971244 9.024811 9.977322 41 H 4.914167 7.233100 6.693575 6.572348 7.514836 42 H 5.277912 6.488180 2.223452 3.351337 3.508536 43 H 4.675467 6.978539 3.801551 2.605867 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633502 6.149437 0.000000 10 N 15.709127 14.235897 13.659401 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439641 12 C 1.319465 2.198255 1.341084 7.206126 14.606444 13 C 3.609266 2.432315 1.453140 4.883703 12.305924 14 C 4.483623 2.897372 2.443701 3.775356 11.366889 15 C 4.979093 3.820503 3.322889 3.616140 10.990144 16 C 5.603405 4.325787 4.244955 4.047959 11.164836 17 C 6.213404 5.297463 5.185949 4.847231 11.416519 18 C 6.500179 5.970747 5.560332 5.113776 11.274177 19 C 5.738715 5.446314 4.776192 5.062181 11.470800 20 C 4.827309 4.349558 3.566901 4.539912 11.489783 21 C 5.803856 4.365337 3.776259 2.407746 9.942121 22 C 7.095668 5.406098 5.046495 1.298624 8.870134 23 C 9.185052 7.243852 7.167197 2.301982 7.770076 24 C 9.314522 7.569933 7.250276 1.377211 6.861947 25 C 10.647169 8.982329 8.575868 2.457462 5.387564 26 C 11.821603 10.041536 9.746345 3.742173 4.826969 27 C 13.057443 11.341232 10.977083 4.877123 3.506036 28 C 13.241723 11.693387 11.178232 5.071625 2.591407 29 C 12.212091 10.805467 10.180855 4.217514 3.507909 30 C 10.884268 9.434229 8.843477 2.833378 4.829400 31 C 14.601944 13.098170 12.545894 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130206 7.348906 14.522740 34 H 5.891924 4.292579 4.494136 4.143765 11.261396 35 H 7.545161 7.054335 6.641087 5.534020 11.012366 36 H 6.065608 4.910971 4.057118 2.556408 9.688559 37 H 10.036436 8.012956 8.054077 3.344586 7.738186 38 H 11.858614 9.955049 9.802330 4.101967 5.627792 39 H 13.965193 12.178631 11.883578 5.842834 3.485910 40 H 12.534164 11.280844 10.550592 4.846630 3.489212 41 H 10.109409 8.807085 8.109430 2.452049 5.647629 42 H 3.933077 3.308093 2.067046 4.951131 12.111002 43 H 4.152173 2.771943 2.082400 5.052841 12.335055 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540738 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745276 4.148147 2.689213 1.559069 0.000000 16 C 5.149745 5.060943 3.900204 2.590422 1.483215 17 C 5.901264 5.761785 4.990851 3.821352 2.454760 18 C 6.482983 5.909524 5.304305 4.364450 2.818431 19 C 5.934558 4.986825 4.492691 3.866263 2.424449 20 C 4.979186 3.930344 3.169307 2.667261 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576550 22 C 6.628353 6.181035 3.869446 2.619280 2.688815 23 C 8.499575 8.397461 6.063949 4.791381 4.901580 24 C 8.811913 8.385906 6.018198 4.834593 4.749608 25 C 10.215441 9.658278 7.290320 6.184933 5.985374 26 C 11.294867 10.883305 8.485616 7.339865 7.199696 27 C 12.588262 12.073453 9.681032 8.584640 8.373853 28 C 12.909649 12.179288 9.843982 8.843320 8.524156 29 C 11.984774 11.104888 8.840742 7.917754 7.532738 30 C 10.620408 9.802198 7.516762 6.550380 6.205302 31 C 14.307138 13.514996 11.199298 10.235781 9.880951 32 H 1.080485 3.134299 4.463472 4.898274 5.531673 33 H 3.148314 1.079842 2.883101 4.049063 4.420976 34 H 5.199411 5.468771 4.173130 2.767750 2.221615 35 H 7.550244 6.961061 6.335667 5.358983 3.802494 36 H 5.990909 4.920181 2.755597 2.180561 2.208130 37 H 9.262751 9.314582 7.004135 5.731684 5.879486 38 H 11.217453 11.002302 8.604383 7.405411 7.370706 39 H 13.435944 13.014320 10.604716 9.483072 9.309750 40 H 12.417729 11.380688 9.210527 8.390054 7.932064 41 H 9.948844 8.986740 6.786700 5.913590 5.501521 42 H 4.146601 2.668467 1.085590 2.172690 2.892509 43 H 3.888874 3.185799 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450716 0.000000 19 C 2.755341 2.366038 1.343558 0.000000 20 C 2.439522 2.729367 2.352193 1.328370 0.000000 21 C 2.641400 3.734861 4.061697 3.635577 2.647831 22 C 3.126718 4.172562 4.688123 4.609442 3.885940 23 C 4.788987 5.656714 6.388806 6.668651 6.161772 24 C 4.881492 5.633269 6.062122 6.221290 5.788947 25 C 6.133645 6.713278 6.954215 7.133640 6.847716 26 C 7.192554 7.748881 8.099885 8.398765 8.144056 27 C 8.398809 8.854486 9.072080 9.367157 9.201480 28 C 8.691148 9.058938 9.053569 9.246730 9.154673 29 C 7.844270 8.196927 8.049588 8.119166 8.028269 30 C 6.538589 6.990672 6.940298 6.985939 6.796445 31 C 10.052821 10.349826 10.260928 10.456579 10.431956 32 H 5.707297 6.396443 7.105502 6.703245 5.843660 33 H 5.499248 6.099103 5.993754 4.899127 3.900057 34 H 1.081341 2.107253 3.397015 3.836313 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376973 3.700229 2.720746 37 H 5.620605 6.437068 7.257039 7.639042 7.172958 38 H 7.233019 7.853255 8.387008 8.761719 8.454725 39 H 9.252388 9.702945 9.991471 10.350738 10.192319 40 H 8.343373 8.615965 8.291056 8.269808 8.245859 41 H 5.998828 6.436835 6.242847 6.143912 5.941611 42 H 4.295640 5.226573 5.241831 4.225633 2.928675 43 H 4.685115 5.877657 6.282937 5.519406 4.196128 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727601 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214921 4.270555 2.796157 29 C 6.472916 5.509851 4.953685 3.761356 2.419432 30 C 5.114797 4.125741 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704825 4.230439 32 H 6.346466 7.349429 9.047315 9.483746 10.918719 33 H 5.014461 6.460418 8.787083 8.611534 9.788020 34 H 2.965859 3.099620 4.347833 4.738501 6.080122 35 H 4.882074 5.318208 6.780143 6.366890 7.077236 36 H 1.084846 2.122314 4.471730 3.899890 4.927741 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306630 4.853567 2.728393 2.737250 2.159562 39 H 8.227489 6.870787 5.070038 4.651817 3.402507 40 H 6.926186 6.141514 5.894712 4.628747 3.402129 41 H 4.449038 3.719563 4.034853 2.670157 2.141784 42 H 2.762320 4.151344 6.480838 6.206919 7.346633 43 H 3.051538 4.062904 6.029326 6.066405 7.330791 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931970 13.254926 13.654644 12.787390 11.411862 33 H 11.073927 12.193842 12.177025 11.026343 9.779120 34 H 6.997249 8.275418 8.737814 8.029904 6.705435 35 H 8.162143 9.020720 8.931275 7.955762 6.972141 36 H 6.257553 7.314510 7.289798 6.190099 4.902512 37 H 2.915356 4.251228 5.292355 5.314224 4.314689 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624310 9.729920 9.737917 8.631991 7.368885 43 H 8.451749 9.652874 9.877452 8.943542 7.634854 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464036 4.163096 0.000000 34 H 10.130245 5.620931 6.059281 0.000000 35 H 10.053588 8.144774 6.989114 4.186854 0.000000 36 H 8.603522 6.919805 4.897447 3.974543 5.127159 37 H 6.632545 9.730292 9.760056 5.053160 7.592931 38 H 4.580539 11.775567 11.293620 6.878052 8.504290 39 H 2.671745 14.059968 13.175703 9.049532 9.917690 40 H 2.673083 13.269105 11.201522 8.647777 8.139673 41 H 4.596757 10.792083 8.889421 6.311512 6.322054 42 H 11.039109 5.196735 2.577365 4.781786 6.217932 43 H 11.230190 4.791360 3.556573 4.774094 7.295314 36 37 38 39 40 36 H 0.000000 37 H 5.543325 0.000000 38 H 6.621711 2.248053 0.000000 39 H 8.318559 4.700132 2.453234 0.000000 40 H 6.499446 6.335958 4.949131 4.294179 0.000000 41 H 4.083149 4.785242 4.287364 4.948672 2.478735 42 H 2.504246 7.485122 8.874380 10.706392 8.879213 43 H 3.185298 6.905715 8.515464 10.536002 9.359259 41 42 43 41 H 0.000000 42 H 6.531332 0.000000 43 H 6.982115 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571932499 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000013 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2298 1576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1968 726. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000795 -0.000000002 -0.000000259 2 9 0.000000421 0.000001431 -0.000000206 3 9 0.000001061 -0.000000351 0.000000265 4 8 -0.000000414 -0.000000096 -0.000000250 5 1 -0.000000528 -0.000000134 -0.000000090 6 7 0.000000423 -0.000000686 0.000000375 7 7 -0.000000266 -0.000000468 -0.000000126 8 7 0.000000185 -0.000000525 0.000000530 9 7 -0.000000132 -0.000000131 0.000000034 10 7 -0.000000054 -0.000000029 -0.000000018 11 6 -0.000000009 -0.000000327 -0.000000047 12 6 0.000000466 -0.000000477 0.000000007 13 6 -0.000000064 -0.000000619 0.000000247 14 6 -0.000000126 -0.000000134 0.000000138 15 6 0.000000490 -0.000000109 0.000000253 16 6 0.000000163 0.000000651 -0.000000171 17 6 0.000000383 0.000000799 -0.000000210 18 6 0.000001098 0.000001229 0.000000105 19 6 0.000000814 0.000000305 0.000000213 20 6 0.000000896 0.000000210 0.000000229 21 6 0.000000111 -0.000000182 -0.000000080 22 6 -0.000000347 0.000000031 0.000000030 23 6 -0.000000921 0.000000217 -0.000000345 24 6 -0.000000396 0.000000105 -0.000000169 25 6 -0.000000428 0.000000026 -0.000000164 26 6 -0.000000719 0.000000185 -0.000000342 27 6 -0.000000737 0.000000119 -0.000000219 28 6 -0.000000214 -0.000000005 -0.000000130 29 6 0.000000181 -0.000000042 0.000000019 30 6 0.000000012 -0.000000130 0.000000017 31 6 -0.000000249 0.000000149 0.000000046 32 1 -0.000000151 -0.000000181 0.000000029 33 1 0.000000809 -0.000000739 0.000000509 34 1 -0.000000195 0.000000633 -0.000000262 35 1 0.000001167 0.000001080 0.000000092 36 1 0.000000293 -0.000000470 0.000000246 37 1 -0.000001160 0.000000302 -0.000000392 38 1 -0.000001114 0.000000286 -0.000000391 39 1 -0.000000967 0.000000282 -0.000000324 40 1 0.000000464 -0.000000221 0.000000212 41 1 0.000000321 -0.000000218 0.000000147 42 1 0.000000398 -0.000000786 0.000000316 43 1 -0.000000168 -0.000000977 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001431 RMS 0.000000468 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 0.000000082 Search for a local minimum. Step number 146 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -3.41D-11 DEPred=-1.88D-11 R= 1.81D+00 Trust test= 1.81D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.53458661D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22173 0.77827 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 0.00000 3.29622 R2 3.24240 0.00000 -0.00000 0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 0.00000 -0.00000 2.53732 R4 2.56022 0.00000 -0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 0.00000 2.55663 R8 2.49343 0.00000 -0.00000 0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 0.00000 -0.00000 2.49343 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 0.00000 -0.00000 2.74604 R13 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0.00000 0.00000 -0.00087 D109 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.820740D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681362 5.296136 7.291136 2 9 0 -1.137530 7.905046 3.756141 3 9 0 3.818375 9.714337 3.895163 4 8 0 3.133386 5.687220 4.876690 5 1 0 3.391141 5.429055 3.965712 6 7 0 5.358899 7.366249 0.981252 7 7 0 4.540805 5.973079 2.545043 8 7 0 5.011682 7.104850 3.122681 9 7 0 2.004544 7.550152 8.468183 10 7 0 -0.402240 9.353912 15.460035 11 6 0 4.769147 6.181528 1.262314 12 6 0 5.489061 7.920784 2.171436 13 6 0 4.924409 7.275525 4.563122 14 6 0 3.515672 7.001723 5.052187 15 6 0 2.372616 8.051837 4.905975 16 6 0 1.032753 7.532451 4.538638 17 6 0 0.076648 8.366378 4.096379 18 6 0 0.271846 9.799014 4.214822 19 6 0 1.548665 10.216422 4.189298 20 6 0 2.585996 9.405635 4.365754 21 6 0 3.013394 7.630608 6.283465 22 6 0 2.262689 6.939590 7.351492 23 6 0 1.047633 5.496003 8.873041 24 6 0 1.313243 6.747718 9.348474 25 6 0 0.937734 7.291093 10.666801 26 6 0 0.270506 6.511180 11.617390 27 6 0 -0.076354 7.036756 12.849120 28 6 0 0.242485 8.363434 13.153809 29 6 0 0.909706 9.151791 12.212979 30 6 0 1.251794 8.616348 10.983063 31 6 0 -0.114387 8.912071 14.430056 32 1 0 4.500582 5.453275 0.510671 33 1 0 5.907933 8.892232 2.387986 34 1 0 0.829456 6.475493 4.642594 35 1 0 -0.577639 10.416257 4.500423 36 1 0 3.614113 8.436797 6.691004 37 1 0 0.524762 4.685892 9.358414 38 1 0 0.017969 5.479821 11.399631 39 1 0 -0.593005 6.424969 13.579485 40 1 0 1.156565 10.180325 12.449757 41 1 0 1.768502 9.220246 10.247959 42 1 0 5.254254 8.281106 4.805018 43 1 0 5.585832 6.551660 5.046407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220034 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844446 4.941164 4.201223 0.000000 5 H 3.741585 5.165589 4.307105 0.981309 0.000000 6 N 7.591066 7.084766 4.046926 4.790249 4.065931 7 N 5.582120 6.119047 4.042492 2.738452 1.906827 8 N 5.633693 6.233329 2.971554 2.934999 2.478940 9 N 2.563294 5.674673 5.374587 4.200431 5.166619 10 N 9.356166 11.816132 12.316240 11.745317 12.724532 11 C 6.831181 6.639166 4.507394 3.997970 3.126256 12 C 6.899180 6.813461 2.996541 4.225685 3.718792 13 C 4.677328 6.147733 2.759943 2.414291 2.473310 14 C 3.359556 4.914063 2.964558 1.380167 1.915522 15 C 3.709544 3.696591 2.424019 2.484158 2.966559 16 C 3.605281 2.336933 3.596439 2.816348 3.211621 17 C 4.712533 1.342690 3.982211 4.138891 4.430666 18 C 5.632615 2.404963 3.561912 5.053052 5.374812 19 C 5.817922 3.570116 2.343115 4.847424 5.134549 20 C 5.124862 4.060546 1.354810 3.793060 4.076945 21 C 2.870447 4.867530 3.270155 2.402118 3.218930 22 C 1.744284 5.041839 4.697402 2.907093 3.875387 23 C 1.715803 6.063092 7.088767 4.511956 5.438602 24 C 2.544649 6.214489 6.694409 4.943119 5.918670 25 C 3.990984 7.241608 7.747599 6.396772 7.375025 26 C 4.709917 8.107075 9.081871 7.369670 8.334119 27 C 6.083626 9.195776 10.124806 8.699617 9.670738 28 C 6.771235 9.509507 10.016709 9.166796 10.146219 29 C 6.299688 8.789974 8.829659 8.412440 9.382628 30 C 4.983840 7.644816 7.617824 7.029080 7.998679 31 C 8.201456 10.770022 11.273607 10.593135 11.572495 32 H 7.344889 6.952163 5.484236 4.581056 3.628877 33 H 7.405180 7.244648 2.704384 4.915674 4.562571 34 H 3.021821 2.588137 4.470168 2.446277 2.848760 35 H 6.253543 2.678360 4.492657 6.023045 6.396039 36 H 3.736232 5.610195 3.080675 3.329115 4.064904 37 H 2.446172 6.671703 8.122823 5.281423 6.152207 38 H 4.436253 8.101841 9.417603 7.231708 8.163579 39 H 6.781618 9.949131 11.138505 9.495731 10.454181 40 H 7.123348 9.274628 8.971257 9.024808 9.977321 41 H 4.914167 7.233151 6.693589 6.572345 7.514834 42 H 5.277915 6.488179 2.223452 3.351338 3.508536 43 H 4.675472 6.978541 3.801551 2.605869 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633503 6.149436 0.000000 10 N 15.709127 14.235896 13.659397 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838412 15.439642 12 C 1.319465 2.198255 1.341084 7.206125 14.606442 13 C 3.609266 2.432315 1.453140 4.883701 12.305917 14 C 4.483623 2.897374 2.443701 3.775356 11.366888 15 C 4.979093 3.820507 3.322889 3.616143 10.990151 16 C 5.603406 4.325793 4.244956 4.047964 11.164849 17 C 6.213409 5.297473 5.185952 4.847234 11.416533 18 C 6.500187 5.970758 5.560336 5.113775 11.274188 19 C 5.738722 5.446323 4.776195 5.062180 11.470809 20 C 4.827312 4.349564 3.566903 4.539914 11.489791 21 C 5.803856 4.365339 3.776259 2.407746 9.942121 22 C 7.095668 5.406098 5.046495 1.298624 8.870134 23 C 9.185051 7.243853 7.167197 2.301982 7.770077 24 C 9.314522 7.569933 7.250275 1.377211 6.861947 25 C 10.647170 8.982329 8.575867 2.457462 5.387564 26 C 11.821604 10.041538 9.746347 3.742173 4.826969 27 C 13.057444 11.341233 10.977084 4.877123 3.506036 28 C 13.241723 11.693386 11.178229 5.071625 2.591407 29 C 12.212091 10.805465 10.180849 4.217513 3.507909 30 C 10.884268 9.434227 8.843471 2.833378 4.829400 31 C 14.601944 13.098168 12.545890 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599365 16.209137 33 H 2.146849 3.227252 2.130206 7.348905 14.522737 34 H 5.891921 4.292581 4.494134 4.143773 11.261412 35 H 7.545170 7.054346 6.641091 5.534017 11.012377 36 H 6.065609 4.910972 4.057119 2.556406 9.688555 37 H 10.036435 8.012956 8.054078 3.344586 7.738187 38 H 11.858616 9.955052 9.802336 4.101968 5.627791 39 H 13.965194 12.178633 11.883581 5.842834 3.485909 40 H 12.534163 11.280840 10.550584 4.846629 3.489213 41 H 10.109408 8.807081 8.109421 2.452047 5.647629 42 H 3.933077 3.308094 2.067046 4.951130 12.110996 43 H 4.152173 2.771941 2.082400 5.052837 12.335042 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075175 3.610770 1.516144 0.000000 15 C 4.745279 4.148145 2.689211 1.559068 0.000000 16 C 5.149750 5.060941 3.900204 2.590422 1.483215 17 C 5.901274 5.761786 4.990851 3.821353 2.454760 18 C 6.482995 5.909527 5.304305 4.364450 2.818431 19 C 5.934569 4.986827 4.492690 3.866262 2.424448 20 C 4.979192 3.930344 3.169306 2.667260 1.473139 21 C 5.513117 4.808525 2.595698 1.470995 1.576550 22 C 6.628353 6.181035 3.869446 2.619280 2.688816 23 C 8.499575 8.397461 6.063950 4.791381 4.901579 24 C 8.811913 8.385906 6.018197 4.834594 4.749610 25 C 10.215441 9.658278 7.290317 6.184933 5.985377 26 C 11.294868 10.883306 8.485620 7.339866 7.199694 27 C 12.588263 12.073454 9.681034 8.584640 8.373853 28 C 12.909649 12.179287 9.843977 8.843320 8.524161 29 C 11.984774 11.104884 8.840731 7.917752 7.532750 30 C 10.620408 9.802194 7.516751 6.550378 6.205314 31 C 14.307138 13.514994 11.199292 10.235780 9.880957 32 H 1.080485 3.134299 4.463472 4.898275 5.531677 33 H 3.148315 1.079842 2.883101 4.049061 4.420972 34 H 5.199411 5.468767 4.173130 2.767750 2.221615 35 H 7.550258 6.961064 6.335666 5.358981 3.802493 36 H 5.990911 4.920182 2.755596 2.180561 2.208130 37 H 9.262751 9.314582 7.004135 5.731684 5.879486 38 H 11.217454 11.002306 8.604392 7.405414 7.370698 39 H 13.435945 13.014322 10.604721 9.483074 9.309747 40 H 12.417729 11.380682 9.210512 8.390050 7.932080 41 H 9.948844 8.986734 6.786683 5.913586 5.501540 42 H 4.146602 2.668468 1.085590 2.172690 2.892507 43 H 3.888872 3.185800 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734860 4.061693 3.635574 2.647831 22 C 3.126719 4.172560 4.688119 4.609438 3.885940 23 C 4.788987 5.656710 6.388799 6.668646 6.161771 24 C 4.881496 5.633269 6.062120 6.221288 5.788948 25 C 6.133651 6.713282 6.954216 7.133641 6.847719 26 C 7.192549 7.748868 8.099868 8.398753 8.144052 27 C 8.398807 8.854478 9.072068 9.367149 9.201478 28 C 8.691159 9.058949 9.053576 9.246736 9.154679 29 C 7.844292 8.196954 8.049613 8.119185 8.028283 30 C 6.538611 6.990699 6.940323 6.985958 6.796458 31 C 10.052833 10.349839 10.260938 10.456586 10.431963 32 H 5.707304 6.396457 7.105518 6.703259 5.843668 33 H 5.499243 6.099099 5.993751 4.899124 3.900053 34 H 1.081341 2.107254 3.397016 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387561 4.376969 3.700226 2.720746 37 H 5.620605 6.437064 7.257033 7.639038 7.172957 38 H 7.233001 7.853225 8.386976 8.761696 8.454715 39 H 9.252380 9.702928 9.991449 10.350723 10.192313 40 H 8.343403 8.616005 8.291096 8.269838 8.245879 41 H 5.998861 6.436878 6.242892 6.143946 5.941633 42 H 4.295639 5.226572 5.241829 4.225630 2.928673 43 H 4.685115 5.877658 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472915 5.509851 4.953685 3.761356 2.419432 30 C 5.114796 4.125740 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346468 7.349430 9.047315 9.483747 10.918720 33 H 5.014460 6.460417 8.787082 8.611533 9.788018 34 H 2.965861 3.099624 4.347836 4.738508 6.080131 35 H 4.882069 5.318201 6.780133 6.366884 7.077233 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853568 2.728393 2.737251 2.159563 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719562 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206919 7.346631 43 H 3.051537 4.062903 6.029327 6.066402 7.330785 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931970 13.254927 13.654646 12.787393 11.411864 33 H 11.073928 12.193843 12.177022 11.026338 9.779114 34 H 6.997248 8.275420 8.737828 8.029927 6.705458 35 H 8.162120 9.020702 8.931281 7.955790 6.972168 36 H 6.257554 7.314510 7.289795 6.190092 4.902505 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624315 9.729922 9.737912 8.631980 7.368875 43 H 8.451754 9.652875 9.877442 8.943522 7.634835 31 32 33 34 35 31 C 0.000000 32 H 15.066867 0.000000 33 H 13.464033 4.163096 0.000000 34 H 10.130260 5.620933 6.059275 0.000000 35 H 10.053597 8.144792 6.989112 4.186854 0.000000 36 H 8.603518 6.919808 4.897447 3.974545 5.127152 37 H 6.632546 9.730291 9.760055 5.053163 7.592921 38 H 4.580538 11.775567 11.293625 6.878039 8.504247 39 H 2.671745 14.059968 13.175705 9.049528 9.917660 40 H 2.673083 13.269108 11.201514 8.647807 8.139720 41 H 4.596757 10.792086 8.889413 6.311545 6.322104 42 H 11.039103 5.196736 2.577365 4.781785 6.217928 43 H 11.230178 4.791358 3.556575 4.774095 7.295312 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621716 2.248051 0.000000 39 H 8.318561 4.700132 2.453234 0.000000 40 H 6.499436 6.335959 4.949131 4.294179 0.000000 41 H 4.083137 4.785243 4.287364 4.948672 2.478736 42 H 2.504246 7.485123 8.874390 10.706398 8.879196 43 H 3.185297 6.905716 8.515480 10.536009 9.359231 41 42 43 41 H 0.000000 42 H 6.531314 0.000000 43 H 6.982085 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185734 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3569765743 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000013 -0.000013 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2113 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2228 166. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000771 0.000000136 -0.000000265 2 9 0.000000372 0.000001414 -0.000000216 3 9 0.000000930 -0.000000288 0.000000340 4 8 -0.000000462 -0.000000163 -0.000000118 5 1 -0.000000508 -0.000000105 -0.000000099 6 7 0.000000416 -0.000000442 0.000000300 7 7 -0.000000190 -0.000000329 0.000000076 8 7 0.000000181 -0.000000564 0.000000078 9 7 -0.000000132 -0.000000077 -0.000000038 10 7 -0.000000097 0.000000013 -0.000000081 11 6 -0.000000069 -0.000000370 0.000000029 12 6 0.000000504 -0.000000646 0.000000382 13 6 0.000000175 -0.000000640 0.000000139 14 6 -0.000000045 -0.000000431 0.000000062 15 6 0.000000308 0.000000301 0.000000149 16 6 0.000000136 0.000000613 -0.000000149 17 6 0.000000509 0.000000893 -0.000000110 18 6 0.000000963 0.000000918 0.000000037 19 6 0.000001243 0.000000341 0.000000220 20 6 0.000000727 0.000000191 0.000000192 21 6 0.000000023 -0.000000166 0.000000086 22 6 -0.000000292 -0.000000105 -0.000000046 23 6 -0.000000875 0.000000201 -0.000000301 24 6 -0.000000466 0.000000016 -0.000000142 25 6 -0.000000415 0.000000040 -0.000000124 26 6 -0.000000704 0.000000184 -0.000000257 27 6 -0.000000678 0.000000076 -0.000000275 28 6 -0.000000248 0.000000013 -0.000000110 29 6 0.000000122 -0.000000050 -0.000000022 30 6 -0.000000001 -0.000000103 -0.000000003 31 6 -0.000000209 0.000000086 0.000000095 32 1 -0.000000205 -0.000000183 -0.000000041 33 1 0.000000796 -0.000000841 0.000000421 34 1 -0.000000199 0.000000658 -0.000000215 35 1 0.000001100 0.000001170 0.000000068 36 1 0.000000309 -0.000000473 0.000000217 37 1 -0.000001152 0.000000316 -0.000000415 38 1 -0.000001053 0.000000279 -0.000000369 39 1 -0.000000924 0.000000275 -0.000000318 40 1 0.000000410 -0.000000181 0.000000184 41 1 0.000000275 -0.000000193 0.000000136 42 1 0.000000400 -0.000000827 0.000000326 43 1 -0.000000206 -0.000000958 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001414 RMS 0.000000457 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 0.000000030 Search for a local minimum. Step number 147 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -1.77D-11 DEPred=-3.82D-11 R= 4.64D-01 Trust test= 4.64D-01 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.45273080D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78611 0.21389 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 0.00000 1.85441 R6 2.60814 0.00000 -0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 -0.00000 0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 0.00000 0.00000 2.74604 R13 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-0.00000 0.00000 -0.00000 D110 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.893237D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681364 5.296135 7.291137 2 9 0 -1.137529 7.905050 3.756142 3 9 0 3.818377 9.714335 3.895161 4 8 0 3.133384 5.687220 4.876689 5 1 0 3.391136 5.429055 3.965710 6 7 0 5.358901 7.366249 0.981252 7 7 0 4.540798 5.973081 2.545041 8 7 0 5.011681 7.104849 3.122680 9 7 0 2.004544 7.550152 8.468183 10 7 0 -0.402245 9.353912 15.460034 11 6 0 4.769142 6.181530 1.262313 12 6 0 5.489065 7.920782 2.171437 13 6 0 4.924409 7.275523 4.563121 14 6 0 3.515672 7.001723 5.052187 15 6 0 2.372617 8.051837 4.905976 16 6 0 1.032754 7.532453 4.538638 17 6 0 0.076649 8.366380 4.096380 18 6 0 0.271849 9.799017 4.214823 19 6 0 1.548668 10.216422 4.189298 20 6 0 2.585998 9.405635 4.365754 21 6 0 3.013394 7.630607 6.283466 22 6 0 2.262689 6.939590 7.351492 23 6 0 1.047635 5.496002 8.873042 24 6 0 1.313243 6.747717 9.348474 25 6 0 0.937734 7.291092 10.666802 26 6 0 0.270513 6.511177 11.617393 27 6 0 -0.076348 7.036753 12.849123 28 6 0 0.242482 8.363435 13.153809 29 6 0 0.909697 9.151794 12.212976 30 6 0 1.251787 8.616350 10.983060 31 6 0 -0.114391 8.912071 14.430055 32 1 0 4.500574 5.453279 0.510669 33 1 0 5.907941 8.892227 2.387988 34 1 0 0.829455 6.475495 4.642595 35 1 0 -0.577635 10.416260 4.500424 36 1 0 3.614115 8.436795 6.691005 37 1 0 0.524765 4.685891 9.358415 38 1 0 0.017982 5.479816 11.399636 39 1 0 -0.592994 6.424965 13.579490 40 1 0 1.156550 10.180329 12.449752 41 1 0 1.768490 9.220250 10.247955 42 1 0 5.254256 8.281103 4.805018 43 1 0 5.585831 6.551657 5.046406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220037 0.000000 3 F 5.968247 5.277674 0.000000 4 O 2.844445 4.941164 4.201223 0.000000 5 H 3.741584 5.165586 4.307103 0.981309 0.000000 6 N 7.591067 7.084767 4.046923 4.790250 4.065932 7 N 5.582119 6.119042 4.042486 2.738451 1.906826 8 N 5.633693 6.233328 2.971551 2.934999 2.478941 9 N 2.563294 5.674672 5.374589 4.200431 5.166619 10 N 9.356166 11.816129 12.316243 11.745318 12.724532 11 C 6.831180 6.639162 4.507389 3.997970 3.126256 12 C 6.899181 6.813464 2.996541 4.225686 3.718793 13 C 4.677327 6.147732 2.759942 2.414291 2.473311 14 C 3.359555 4.914062 2.964558 1.380167 1.915521 15 C 3.709544 3.696591 2.424019 2.484158 2.966558 16 C 3.605283 2.336933 3.596438 2.816348 3.211619 17 C 4.712536 1.342690 3.982210 4.138891 4.430663 18 C 5.632618 2.404963 3.561912 5.053052 5.374809 19 C 5.817924 3.570115 2.343115 4.847423 5.134546 20 C 5.124863 4.060547 1.354810 3.793059 4.076944 21 C 2.870447 4.867530 3.270156 2.402118 3.218930 22 C 1.744284 5.041839 4.697403 2.907093 3.875387 23 C 1.715803 6.063094 7.088769 4.511956 5.438601 24 C 2.544649 6.214489 6.694411 4.943119 5.918670 25 C 3.990983 7.241607 7.747601 6.396772 7.375025 26 C 4.709917 8.107079 9.081874 7.369669 8.334118 27 C 6.083626 9.195778 10.124809 8.699616 9.670737 28 C 6.771235 9.509505 10.016711 9.166796 10.146219 29 C 6.299688 8.789968 8.829661 8.412440 9.382628 30 C 4.983840 7.644810 7.617826 7.029081 7.998679 31 C 8.201456 10.770019 11.273610 10.593135 11.572495 32 H 7.344889 6.952157 5.484230 4.581056 3.628877 33 H 7.405181 7.244655 2.704387 4.915676 4.562573 34 H 3.021823 2.588137 4.470168 2.446276 2.848758 35 H 6.253546 2.678360 4.492657 6.023045 6.396036 36 H 3.736232 5.610195 3.080677 3.329115 4.064904 37 H 2.446172 6.671706 8.122824 5.281422 6.152206 38 H 4.436253 8.101849 9.417606 7.231707 8.163578 39 H 6.781618 9.949137 11.138508 9.495730 10.454180 40 H 7.123348 9.274618 8.971259 9.024809 9.977321 41 H 4.914167 7.233141 6.693590 6.572346 7.514834 42 H 5.277914 6.488179 2.223452 3.351338 3.508537 43 H 4.675470 6.978541 3.801551 2.605869 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206075 6.633502 6.149436 0.000000 10 N 15.709129 14.235896 13.659398 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439642 12 C 1.319465 2.198255 1.341084 7.206127 14.606444 13 C 3.609266 2.432315 1.453140 4.883701 12.305919 14 C 4.483624 2.897372 2.443701 3.775356 11.366888 15 C 4.979094 3.820504 3.322889 3.616142 10.990150 16 C 5.603407 4.325788 4.244955 4.047964 11.164847 17 C 6.213410 5.297467 5.185951 4.847233 11.416532 18 C 6.500187 5.970752 5.560335 5.113775 11.274187 19 C 5.738721 5.446317 4.776193 5.062181 11.470809 20 C 4.827312 4.349559 3.566901 4.539915 11.489792 21 C 5.803857 4.365337 3.776259 2.407746 9.942121 22 C 7.095669 5.406097 5.046495 1.298624 8.870134 23 C 9.185052 7.243851 7.167197 2.301982 7.770076 24 C 9.314522 7.569932 7.250275 1.377211 6.861947 25 C 10.647170 8.982328 8.575867 2.457462 5.387564 26 C 11.821605 10.041536 9.746346 3.742173 4.826969 27 C 13.057445 11.341232 10.977084 4.877123 3.506036 28 C 13.241724 11.693385 11.178230 5.071625 2.591408 29 C 12.212092 10.805464 10.180851 4.217513 3.507910 30 C 10.884269 9.434226 8.843473 2.833378 4.829401 31 C 14.601945 13.098168 12.545891 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599365 16.209136 33 H 2.146849 3.227252 2.130205 7.348907 14.522740 34 H 5.891923 4.292577 4.494134 4.143772 11.261410 35 H 7.545171 7.054341 6.641090 5.534016 11.012375 36 H 6.065610 4.910971 4.057119 2.556406 9.688556 37 H 10.036436 8.012955 8.054077 3.344586 7.738186 38 H 11.858616 9.955050 9.802334 4.101968 5.627791 39 H 13.965195 12.178632 11.883581 5.842834 3.485909 40 H 12.534165 11.280840 10.550586 4.846629 3.489213 41 H 10.109409 8.807081 8.109423 2.452047 5.647630 42 H 3.933077 3.308094 2.067046 4.951130 12.110998 43 H 4.152172 2.771943 2.082400 5.052838 12.335045 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075175 3.610772 1.516144 0.000000 15 C 4.745278 4.148148 2.689211 1.559068 0.000000 16 C 5.149748 5.060944 3.900204 2.590422 1.483216 17 C 5.901271 5.761789 4.990851 3.821352 2.454761 18 C 6.482991 5.909529 5.304305 4.364450 2.818431 19 C 5.934564 4.986828 4.492690 3.866261 2.424448 20 C 4.979188 3.930345 3.169306 2.667260 1.473139 21 C 5.513116 4.808527 2.595698 1.470995 1.576550 22 C 6.628353 6.181036 3.869446 2.619280 2.688815 23 C 8.499574 8.397462 6.063950 4.791381 4.901580 24 C 8.811913 8.385907 6.018197 4.834593 4.749610 25 C 10.215441 9.658279 7.290318 6.184933 5.985377 26 C 11.294867 10.883307 8.485619 7.339865 7.199694 27 C 12.588263 12.073455 9.681033 8.584640 8.373853 28 C 12.909649 12.179288 9.843978 8.843320 8.524161 29 C 11.984774 11.104887 8.840734 7.917752 7.532747 30 C 10.620408 9.802196 7.516754 6.550378 6.205311 31 C 14.307138 13.514995 11.199294 10.235780 9.880956 32 H 1.080485 3.134299 4.463472 4.898275 5.531675 33 H 3.148315 1.079842 2.883101 4.049064 4.420977 34 H 5.199410 5.468770 4.173130 2.767750 2.221615 35 H 7.550254 6.961066 6.335665 5.358980 3.802493 36 H 5.990910 4.920183 2.755596 2.180561 2.208130 37 H 9.262750 9.314583 7.004135 5.731684 5.879487 38 H 11.217453 11.002306 8.604390 7.405413 7.370700 39 H 13.435945 13.014322 10.604720 9.483073 9.309748 40 H 12.417729 11.380685 9.210516 8.390051 7.932077 41 H 9.948844 8.986737 6.786687 5.913587 5.501536 42 H 4.146602 2.668468 1.085590 2.172690 2.892507 43 H 3.888873 3.185799 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734860 4.061694 3.635574 2.647831 22 C 3.126719 4.172560 4.688119 4.609439 3.885941 23 C 4.788988 5.656712 6.388802 6.668647 6.161772 24 C 4.881496 5.633270 6.062121 6.221289 5.788949 25 C 6.133651 6.713282 6.954216 7.133642 6.847720 26 C 7.192551 7.748871 8.099873 8.398757 8.144055 27 C 8.398808 8.854481 9.072072 9.367152 9.201480 28 C 8.691157 9.058948 9.053576 9.246736 9.154679 29 C 7.844288 8.196949 8.049609 8.119182 8.028282 30 C 6.538607 6.990694 6.940318 6.985955 6.796457 31 C 10.052831 10.349837 10.260937 10.456587 10.431964 32 H 5.707301 6.396451 7.105512 6.703253 5.843663 33 H 5.499249 6.099105 5.993757 4.899130 3.900058 34 H 1.081341 2.107253 3.397016 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387562 4.376970 3.700227 2.720747 37 H 5.620606 6.437066 7.257036 7.639039 7.172958 38 H 7.233006 7.853232 8.386983 8.761702 8.454718 39 H 9.252382 9.702932 9.991455 10.350728 10.192316 40 H 8.343398 8.615998 8.291089 8.269834 8.245877 41 H 5.998855 6.436870 6.242883 6.143940 5.941631 42 H 4.295639 5.226572 5.241829 4.225630 2.928672 43 H 4.685115 5.877658 6.282936 5.519404 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796158 29 C 6.472916 5.509851 4.953685 3.761356 2.419432 30 C 5.114796 4.125741 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704826 4.230439 32 H 6.346467 7.349429 9.047314 9.483747 10.918719 33 H 5.014462 6.460420 8.787084 8.611535 9.788021 34 H 2.965861 3.099624 4.347837 4.738507 6.080130 35 H 4.882069 5.318202 6.780135 6.366885 7.077234 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306631 4.853568 2.728393 2.737251 2.159562 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926185 6.141513 5.894713 4.628747 3.402129 41 H 4.449037 3.719562 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480838 6.206919 7.346631 43 H 3.051538 4.062904 6.029326 6.066402 7.330786 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254926 13.654645 12.787392 11.411863 33 H 11.073929 12.193845 12.177025 11.026341 9.779118 34 H 6.997249 8.275421 8.737826 8.029924 6.705455 35 H 8.162125 9.020706 8.931280 7.955783 6.972161 36 H 6.257554 7.314510 7.289796 6.190094 4.902507 37 H 2.915356 4.251228 5.292356 5.314224 4.314689 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624313 9.729921 9.737913 8.631983 7.368877 43 H 8.451753 9.652875 9.877444 8.943526 7.634839 31 32 33 34 35 31 C 0.000000 32 H 15.066866 0.000000 33 H 13.464036 4.163097 0.000000 34 H 10.130258 5.620930 6.059280 0.000000 35 H 10.053594 8.144786 6.989118 4.186854 0.000000 36 H 8.603519 6.919807 4.897449 3.974545 5.127153 37 H 6.632545 9.730291 9.760056 5.053164 7.592924 38 H 4.580539 11.775566 11.293625 6.878042 8.504256 39 H 2.671745 14.059968 13.175707 9.049530 9.917667 40 H 2.673083 13.269107 11.201518 8.647802 8.139710 41 H 4.596757 10.792085 8.889417 6.311539 6.322093 42 H 11.039104 5.196736 2.577365 4.781785 6.217928 43 H 11.230181 4.791360 3.556572 4.774095 7.295312 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621714 2.248051 0.000000 39 H 8.318560 4.700132 2.453234 0.000000 40 H 6.499438 6.335959 4.949131 4.294179 0.000000 41 H 4.083139 4.785243 4.287364 4.948672 2.478736 42 H 2.504246 7.485123 8.874388 10.706397 8.879200 43 H 3.185297 6.905715 8.515476 10.536008 9.359237 41 42 43 41 H 0.000000 42 H 6.531318 0.000000 43 H 6.982091 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185735 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3570223153 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2149. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1757. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3146 484. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 2 cycles NFock= 2 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 -0.000000814 0.000000155 -0.000000257 2 9 0.000000356 0.000001406 -0.000000256 3 9 0.000000920 -0.000000255 0.000000393 4 8 -0.000000460 -0.000000184 -0.000000119 5 1 -0.000000489 -0.000000072 -0.000000050 6 7 0.000000406 -0.000000342 0.000000213 7 7 -0.000000060 -0.000000382 0.000000131 8 7 0.000000156 -0.000000521 0.000000029 9 7 -0.000000126 -0.000000108 -0.000000023 10 7 -0.000000071 -0.000000005 -0.000000111 11 6 -0.000000014 -0.000000404 0.000000100 12 6 0.000000391 -0.000000695 0.000000423 13 6 0.000000179 -0.000000695 0.000000107 14 6 -0.000000036 -0.000000401 0.000000011 15 6 0.000000339 0.000000332 0.000000005 16 6 0.000000148 0.000000587 -0.000000083 17 6 0.000000465 0.000000941 -0.000000052 18 6 0.000001015 0.000000903 0.000000048 19 6 0.000001301 0.000000320 0.000000234 20 6 0.000000627 0.000000181 0.000000144 21 6 0.000000001 -0.000000186 0.000000144 22 6 -0.000000204 -0.000000108 -0.000000076 23 6 -0.000000859 0.000000213 -0.000000282 24 6 -0.000000519 0.000000009 -0.000000115 25 6 -0.000000417 0.000000033 -0.000000110 26 6 -0.000000750 0.000000221 -0.000000341 27 6 -0.000000744 -0.000000032 -0.000000332 28 6 -0.000000217 -0.000000026 -0.000000167 29 6 0.000000244 0.000000005 -0.000000089 30 6 0.000000046 -0.000000177 -0.000000011 31 6 -0.000000275 0.000000181 0.000000305 32 1 -0.000000189 -0.000000175 -0.000000045 33 1 0.000000764 -0.000000841 0.000000401 34 1 -0.000000188 0.000000653 -0.000000213 35 1 0.000001084 0.000001179 0.000000056 36 1 0.000000295 -0.000000462 0.000000191 37 1 -0.000001160 0.000000323 -0.000000424 38 1 -0.000001108 0.000000314 -0.000000378 39 1 -0.000000985 0.000000290 -0.000000313 40 1 0.000000457 -0.000000178 0.000000224 41 1 0.000000307 -0.000000198 0.000000162 42 1 0.000000391 -0.000000835 0.000000330 43 1 -0.000000206 -0.000000963 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001406 RMS 0.000000463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000076 Search for a local minimum. Step number 148 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 1.82D-11 DEPred=-2.89D-12 R=-6.29D+00 Trust test=-6.29D+00 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.47369046D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20057 0.79943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 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-0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D110 3.14110 0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.614776D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681368 5.296134 7.291139 2 9 0 -1.137527 7.905047 3.756142 3 9 0 3.818379 9.714336 3.895167 4 8 0 3.133386 5.687219 4.876690 5 1 0 3.391138 5.429055 3.965711 6 7 0 5.358892 7.366253 0.981250 7 7 0 4.540799 5.973081 2.545041 8 7 0 5.011680 7.104850 3.122679 9 7 0 2.004546 7.550152 8.468184 10 7 0 -0.402249 9.353914 15.460032 11 6 0 4.769139 6.181532 1.262312 12 6 0 5.489058 7.920785 2.171435 13 6 0 4.924410 7.275522 4.563120 14 6 0 3.515673 7.001722 5.052187 15 6 0 2.372618 8.051837 4.905977 16 6 0 1.032755 7.532452 4.538641 17 6 0 0.076651 8.366378 4.096380 18 6 0 0.271850 9.799015 4.214821 19 6 0 1.548669 10.216422 4.189298 20 6 0 2.585999 9.405635 4.365756 21 6 0 3.013397 7.630606 6.283467 22 6 0 2.262692 6.939589 7.351493 23 6 0 1.047638 5.496001 8.873043 24 6 0 1.313246 6.747717 9.348475 25 6 0 0.937735 7.291092 10.666802 26 6 0 0.270507 6.511179 11.617391 27 6 0 -0.076355 7.036756 12.849120 28 6 0 0.242481 8.363435 13.153808 29 6 0 0.909702 9.151792 12.212977 30 6 0 1.251792 8.616348 10.983062 31 6 0 -0.114394 8.912072 14.430054 32 1 0 4.500571 5.453280 0.510668 33 1 0 5.907932 8.892232 2.387986 34 1 0 0.829457 6.475494 4.642599 35 1 0 -0.577636 10.416258 4.500419 36 1 0 3.614117 8.436794 6.691005 37 1 0 0.524769 4.685889 9.358416 38 1 0 0.017972 5.479820 11.399632 39 1 0 -0.593006 6.424969 13.579485 40 1 0 1.156559 10.180327 12.449755 41 1 0 1.768500 9.220247 10.247959 42 1 0 5.254257 8.281103 4.805018 43 1 0 5.585833 6.551656 5.046403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220038 0.000000 3 F 5.968246 5.277676 0.000000 4 O 2.844445 4.941163 4.201223 0.000000 5 H 3.741584 5.165585 4.307104 0.981309 0.000000 6 N 7.591065 7.084758 4.046923 4.790249 4.065931 7 N 5.582119 6.119040 4.042489 2.738452 1.906827 8 N 5.633692 6.233325 2.971552 2.934999 2.478941 9 N 2.563294 5.674673 5.374585 4.200431 5.166619 10 N 9.356166 11.816128 12.316238 11.745318 12.724532 11 C 6.831180 6.639157 4.507391 3.997970 3.126256 12 C 6.899179 6.813456 2.996539 4.225685 3.718792 13 C 4.677327 6.147731 2.759942 2.414291 2.473310 14 C 3.359555 4.914062 2.964558 1.380167 1.915522 15 C 3.709545 3.696591 2.424019 2.484158 2.966559 16 C 3.605283 2.336933 3.596439 2.816347 3.211619 17 C 4.712537 1.342690 3.982211 4.138890 4.430663 18 C 5.632620 2.404963 3.561912 5.053051 5.374809 19 C 5.817926 3.570116 2.343115 4.847423 5.134546 20 C 5.124863 4.060547 1.354810 3.793060 4.076944 21 C 2.870447 4.867531 3.270153 2.402118 3.218930 22 C 1.744284 5.041840 4.697401 2.907093 3.875387 23 C 1.715803 6.063095 7.088766 4.511956 5.438601 24 C 2.544649 6.214490 6.694408 4.943119 5.918670 25 C 3.990983 7.241607 7.747598 6.396772 7.375025 26 C 4.709917 8.107074 9.081869 7.369670 8.334119 27 C 6.083626 9.195774 10.124805 8.699617 9.670738 28 C 6.771235 9.509504 10.016707 9.166796 10.146219 29 C 6.299688 8.789970 8.829657 8.412440 9.382628 30 C 4.983840 7.644813 7.617822 7.029081 7.998679 31 C 8.201456 10.770018 11.273605 10.593135 11.572495 32 H 7.344889 6.952152 5.484233 4.581056 3.628877 33 H 7.405179 7.244645 2.704382 4.915675 4.562572 34 H 3.021822 2.588137 4.470169 2.446276 2.848758 35 H 6.253550 2.678359 4.492657 6.023045 6.396036 36 H 3.736232 5.610196 3.080674 3.329115 4.064904 37 H 2.446172 6.671707 8.122822 5.281422 6.152206 38 H 4.436253 8.101842 9.417602 7.231707 8.163578 39 H 6.781618 9.949130 11.138504 9.495731 10.454181 40 H 7.123348 9.274623 8.971255 9.024809 9.977321 41 H 4.914167 7.233148 6.693586 6.572346 7.514834 42 H 5.277914 6.488179 2.223451 3.351338 3.508536 43 H 4.675470 6.978539 3.801550 2.605868 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633502 6.149436 0.000000 10 N 15.709127 14.235897 13.659399 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439641 12 C 1.319465 2.198255 1.341084 7.206125 14.606443 13 C 3.609266 2.432315 1.453140 4.883702 12.305921 14 C 4.483622 2.897373 2.443701 3.775356 11.366888 15 C 4.979091 3.820505 3.322888 3.616141 10.990148 16 C 5.603402 4.325789 4.244954 4.047963 11.164844 17 C 6.213402 5.297466 5.185948 4.847234 11.416530 18 C 6.500178 5.970751 5.560332 5.113777 11.274187 19 C 5.738714 5.446317 4.776191 5.062182 11.470809 20 C 4.827307 4.349560 3.566901 4.539914 11.489789 21 C 5.803855 4.365338 3.776259 2.407746 9.942121 22 C 7.095667 5.406098 5.046495 1.298624 8.870134 23 C 9.185050 7.243852 7.167197 2.301982 7.770077 24 C 9.314521 7.569933 7.250275 1.377212 6.861947 25 C 10.647169 8.982329 8.575868 2.457462 5.387564 26 C 11.821603 10.041538 9.746347 3.742173 4.826969 27 C 13.057443 11.341233 10.977085 4.877123 3.506036 28 C 13.241722 11.693386 11.178231 5.071625 2.591408 29 C 12.212090 10.805465 10.180851 4.217513 3.507910 30 C 10.884267 9.434227 8.843473 2.833378 4.829401 31 C 14.601943 13.098169 12.545892 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130205 7.348905 14.522738 34 H 5.891919 4.292579 4.494134 4.143769 11.261406 35 H 7.545161 7.054339 6.641087 5.534020 11.012376 36 H 6.065608 4.910972 4.057118 2.556407 9.688557 37 H 10.036434 8.012955 8.054077 3.344586 7.738187 38 H 11.858615 9.955052 9.802336 4.101968 5.627792 39 H 13.965193 12.178633 11.883582 5.842834 3.485909 40 H 12.534162 11.280841 10.550586 4.846629 3.489213 41 H 10.109407 8.807081 8.109423 2.452047 5.647630 42 H 3.933077 3.308094 2.067046 4.951131 12.111000 43 H 4.152173 2.771941 2.082400 5.052840 12.335049 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540738 0.000000 14 C 4.075174 3.610770 1.516144 0.000000 15 C 4.745277 4.148144 2.689212 1.559069 0.000000 16 C 5.149745 5.060939 3.900204 2.590422 1.483215 17 C 5.901266 5.761781 4.990850 3.821352 2.454761 18 C 6.482986 5.909521 5.304304 4.364450 2.818431 19 C 5.934561 4.986821 4.492690 3.866262 2.424448 20 C 4.979187 3.930341 3.169306 2.667261 1.473139 21 C 5.513116 4.808525 2.595698 1.470995 1.576550 22 C 6.628353 6.181034 3.869446 2.619280 2.688815 23 C 8.499574 8.397461 6.063950 4.791381 4.901579 24 C 8.811912 8.385905 6.018198 4.834593 4.749609 25 C 10.215440 9.658277 7.290319 6.184933 5.985376 26 C 11.294867 10.883306 8.485621 7.339866 7.199692 27 C 12.588262 12.073454 9.681036 8.584641 8.373851 28 C 12.909648 12.179287 9.843979 8.843320 8.524159 29 C 11.984773 11.104885 8.840734 7.917752 7.532747 30 C 10.620407 9.802194 7.516754 6.550378 6.205311 31 C 14.307137 13.514994 11.199295 10.235781 9.880955 32 H 1.080485 3.134299 4.463472 4.898275 5.531675 33 H 3.148315 1.079842 2.883101 4.049061 4.420972 34 H 5.199409 5.468766 4.173129 2.767750 2.221615 35 H 7.550248 6.961058 6.335666 5.358981 3.802494 36 H 5.990910 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314581 7.004135 5.731684 5.879486 38 H 11.217453 11.002305 8.604393 7.405414 7.370697 39 H 13.435945 13.014322 10.604723 9.483074 9.309745 40 H 12.417729 11.380683 9.210516 8.390051 7.932077 41 H 9.948843 8.986735 6.786686 5.913587 5.501537 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185800 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061696 3.635576 2.647831 22 C 3.126719 4.172562 4.688122 4.609441 3.885941 23 C 4.788987 5.656713 6.388804 6.668649 6.161772 24 C 4.881495 5.633271 6.062123 6.221290 5.788948 25 C 6.133649 6.713282 6.954218 7.133643 6.847719 26 C 7.192547 7.748868 8.099871 8.398755 8.144052 27 C 8.398804 8.854478 9.072070 9.367150 9.201477 28 C 8.691155 9.058947 9.053576 9.246736 9.154677 29 C 7.844288 8.196951 8.049612 8.119184 8.028281 30 C 6.538607 6.990697 6.940323 6.985958 6.796457 31 C 10.052829 10.349836 10.260938 10.456586 10.431962 32 H 5.707299 6.396447 7.105507 6.703250 5.843663 33 H 5.499242 6.099096 5.993747 4.899120 3.900051 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376972 3.700229 2.720747 37 H 5.620606 6.437067 7.257038 7.639041 7.172958 38 H 7.233000 7.853226 8.386979 8.761698 8.454715 39 H 9.252377 9.702927 9.991451 10.350725 10.192313 40 H 8.343399 8.616002 8.291095 8.269837 8.245877 41 H 5.998857 6.436876 6.242891 6.143946 5.941632 42 H 4.295639 5.226572 5.241829 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796158 29 C 6.472916 5.509851 4.953685 3.761356 2.419432 30 C 5.114796 4.125740 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704826 4.230439 32 H 6.346467 7.349429 9.047314 9.483746 10.918718 33 H 5.014459 6.460417 8.787082 8.611533 9.788018 34 H 2.965860 3.099622 4.347835 4.738505 6.080127 35 H 4.882072 5.318206 6.780139 6.366889 7.077237 36 H 1.084846 2.122314 4.471730 3.899890 4.927739 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306631 4.853568 2.728393 2.737251 2.159562 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926185 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719562 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206920 7.346632 43 H 3.051538 4.062905 6.029328 6.066405 7.330789 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418753 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254925 13.654645 12.787391 11.411863 33 H 11.073928 12.193843 12.177023 11.026338 9.779115 34 H 6.997244 8.275415 8.737823 8.029922 6.705453 35 H 8.162124 9.020705 8.931282 7.955790 6.972169 36 H 6.257555 7.314511 7.289796 6.190094 4.902507 37 H 2.915356 4.251228 5.292356 5.314224 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624316 9.729923 9.737915 8.631983 7.368877 43 H 8.451757 9.652880 9.877447 8.943528 7.634840 31 32 33 34 35 31 C 0.000000 32 H 15.066866 0.000000 33 H 13.464034 4.163097 0.000000 34 H 10.130254 5.620930 6.059275 0.000000 35 H 10.053597 8.144780 6.989107 4.186854 0.000000 36 H 8.603520 6.919807 4.897447 3.974544 5.127157 37 H 6.632546 9.730290 9.760054 5.053162 7.592928 38 H 4.580539 11.775565 11.293624 6.878035 8.504252 39 H 2.671745 14.059967 13.175706 9.049524 9.917664 40 H 2.673083 13.269106 11.201515 8.647801 8.139719 41 H 4.596757 10.792084 8.889413 6.311540 6.322105 42 H 11.039106 5.196736 2.577365 4.781785 6.217929 43 H 11.230185 4.791359 3.556575 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621716 2.248050 0.000000 39 H 8.318562 4.700132 2.453234 0.000000 40 H 6.499438 6.335959 4.949131 4.294179 0.000000 41 H 4.083139 4.785243 4.287364 4.948672 2.478736 42 H 2.504246 7.485123 8.874391 10.706400 8.879200 43 H 3.185298 6.905716 8.515482 10.536013 9.359238 41 42 43 41 H 0.000000 42 H 6.531317 0.000000 43 H 6.982091 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185737 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571411756 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000006 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 78. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1688 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 78. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1764 1325. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000802 0.000000133 -0.000000261 2 9 0.000000352 0.000001415 -0.000000243 3 9 0.000000947 -0.000000273 0.000000329 4 8 -0.000000445 -0.000000111 -0.000000093 5 1 -0.000000491 -0.000000098 -0.000000111 6 7 0.000000453 -0.000000515 0.000000228 7 7 -0.000000249 -0.000000352 0.000000025 8 7 0.000000155 -0.000000601 0.000000200 9 7 -0.000000132 -0.000000090 -0.000000029 10 7 -0.000000109 0.000000039 0.000000016 11 6 -0.000000017 -0.000000311 0.000000066 12 6 0.000000495 -0.000000651 0.000000292 13 6 0.000000062 -0.000000686 0.000000203 14 6 -0.000000040 -0.000000295 0.000000052 15 6 0.000000343 0.000000113 0.000000082 16 6 0.000000157 0.000000608 -0.000000101 17 6 0.000000503 0.000000946 -0.000000094 18 6 0.000000962 0.000000966 0.000000079 19 6 0.000001020 0.000000424 0.000000214 20 6 0.000000870 0.000000119 0.000000205 21 6 0.000000049 -0.000000207 0.000000050 22 6 -0.000000250 -0.000000088 -0.000000064 23 6 -0.000000870 0.000000169 -0.000000301 24 6 -0.000000469 0.000000040 -0.000000147 25 6 -0.000000410 0.000000048 -0.000000129 26 6 -0.000000737 0.000000165 -0.000000207 27 6 -0.000000627 0.000000268 -0.000000198 28 6 -0.000000251 0.000000051 -0.000000038 29 6 0.000000023 -0.000000149 0.000000122 30 6 -0.000000018 -0.000000047 0.000000048 31 6 -0.000000119 -0.000000051 -0.000000266 32 1 -0.000000190 -0.000000150 -0.000000011 33 1 0.000000817 -0.000000814 0.000000430 34 1 -0.000000186 0.000000673 -0.000000225 35 1 0.000001148 0.000001138 0.000000056 36 1 0.000000298 -0.000000467 0.000000200 37 1 -0.000001167 0.000000304 -0.000000409 38 1 -0.000001059 0.000000269 -0.000000380 39 1 -0.000000912 0.000000273 -0.000000355 40 1 0.000000414 -0.000000224 0.000000156 41 1 0.000000275 -0.000000192 0.000000120 42 1 0.000000399 -0.000000827 0.000000321 43 1 -0.000000194 -0.000000963 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001415 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000029 Search for a local minimum. Step number 149 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 3.50D-11 DEPred=-8.61D-12 R=-4.06D+00 Trust test=-4.06D+00 RLast= 1.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.54573903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77968 0.22032 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 -0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.353853D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681362 5.296136 7.291137 2 9 0 -1.137531 7.905046 3.756142 3 9 0 3.818374 9.714335 3.895158 4 8 0 3.133386 5.687220 4.876690 5 1 0 3.391138 5.429055 3.965711 6 7 0 5.358904 7.366249 0.981253 7 7 0 4.540800 5.973082 2.545042 8 7 0 5.011682 7.104850 3.122681 9 7 0 2.004544 7.550153 8.468183 10 7 0 -0.402241 9.353912 15.460035 11 6 0 4.769146 6.181530 1.262314 12 6 0 5.489066 7.920783 2.171437 13 6 0 4.924409 7.275525 4.563122 14 6 0 3.515671 7.001723 5.052187 15 6 0 2.372615 8.051837 4.905975 16 6 0 1.032753 7.532451 4.538638 17 6 0 0.076647 8.366377 4.096379 18 6 0 0.271846 9.799014 4.214822 19 6 0 1.548665 10.216421 4.189297 20 6 0 2.585996 9.405634 4.365752 21 6 0 3.013393 7.630608 6.283465 22 6 0 2.262688 6.939591 7.351492 23 6 0 1.047634 5.496003 8.873041 24 6 0 1.313243 6.747718 9.348474 25 6 0 0.937734 7.291093 10.666802 26 6 0 0.270507 6.511180 11.617391 27 6 0 -0.076353 7.036756 12.849121 28 6 0 0.242484 8.363434 13.153809 29 6 0 0.909705 9.151792 12.212979 30 6 0 1.251793 8.616348 10.983063 31 6 0 -0.114388 8.912071 14.430056 32 1 0 4.500579 5.453279 0.510670 33 1 0 5.907942 8.892229 2.387989 34 1 0 0.829455 6.475492 4.642594 35 1 0 -0.577639 10.416257 4.500424 36 1 0 3.614112 8.436797 6.691004 37 1 0 0.524764 4.685891 9.358414 38 1 0 0.017970 5.479821 11.399632 39 1 0 -0.593004 6.424969 13.579486 40 1 0 1.156563 10.180325 12.449757 41 1 0 1.768501 9.220247 10.247959 42 1 0 5.254254 8.281106 4.805018 43 1 0 5.585832 6.551660 5.046407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220034 0.000000 3 F 5.968247 5.277674 0.000000 4 O 2.844446 4.941165 4.201223 0.000000 5 H 3.741585 5.165587 4.307102 0.981309 0.000000 6 N 7.591068 7.084770 4.046923 4.790251 4.065933 7 N 5.582119 6.119043 4.042485 2.738451 1.906827 8 N 5.633693 6.233330 2.971551 2.934999 2.478941 9 N 2.563294 5.674672 5.374590 4.200431 5.166619 10 N 9.356166 11.816132 12.316244 11.745317 12.724532 11 C 6.831181 6.639165 4.507388 3.997971 3.126257 12 C 6.899181 6.813466 2.996541 4.225686 3.718793 13 C 4.677328 6.147733 2.759943 2.414291 2.473311 14 C 3.359556 4.914063 2.964558 1.380167 1.915521 15 C 3.709544 3.696591 2.424019 2.484158 2.966558 16 C 3.605281 2.336933 3.596438 2.816348 3.211619 17 C 4.712533 1.342690 3.982210 4.138891 4.430664 18 C 5.632616 2.404963 3.561912 5.053052 5.374810 19 C 5.817922 3.570115 2.343115 4.847423 5.134546 20 C 5.124862 4.060547 1.354810 3.793060 4.076943 21 C 2.870447 4.867530 3.270156 2.402118 3.218930 22 C 1.744284 5.041838 4.697404 2.907093 3.875387 23 C 1.715803 6.063092 7.088769 4.511956 5.438601 24 C 2.544649 6.214489 6.694412 4.943119 5.918670 25 C 3.990983 7.241607 7.747602 6.396772 7.375025 26 C 4.709917 8.107075 9.081874 7.369670 8.334119 27 C 6.083626 9.195776 10.124810 8.699616 9.670738 28 C 6.771235 9.509506 10.016713 9.166796 10.146219 29 C 6.299688 8.789973 8.829663 8.412440 9.382628 30 C 4.983840 7.644816 7.617828 7.029081 7.998679 31 C 8.201456 10.770022 11.273612 10.593135 11.572495 32 H 7.344890 6.952160 5.484229 4.581056 3.628878 33 H 7.405182 7.244657 2.704388 4.915677 4.562573 34 H 3.021821 2.588137 4.470167 2.446277 2.848758 35 H 6.253543 2.678360 4.492657 6.023045 6.396037 36 H 3.736232 5.610195 3.080679 3.329115 4.064904 37 H 2.446172 6.671704 8.122825 5.281422 6.152206 38 H 4.436253 8.101841 9.417606 7.231707 8.163578 39 H 6.781618 9.949132 11.138509 9.495731 10.454181 40 H 7.123348 9.274627 8.971262 9.024809 9.977321 41 H 4.914167 7.233150 6.693593 6.572346 7.514834 42 H 5.277915 6.488180 2.223453 3.351338 3.508537 43 H 4.675471 6.978541 3.801551 2.605869 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206075 6.633502 6.149436 0.000000 10 N 15.709129 14.235895 13.659398 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838412 15.439642 12 C 1.319465 2.198255 1.341084 7.206127 14.606444 13 C 3.609266 2.432315 1.453140 4.883701 12.305918 14 C 4.483624 2.897372 2.443701 3.775356 11.366888 15 C 4.979095 3.820504 3.322889 3.616143 10.990151 16 C 5.603409 4.325789 4.244956 4.047964 11.164849 17 C 6.213413 5.297469 5.185953 4.847233 11.416534 18 C 6.500190 5.970753 5.560336 5.113775 11.274188 19 C 5.738723 5.446317 4.776194 5.062180 11.470810 20 C 4.827313 4.349559 3.566902 4.539915 11.489793 21 C 5.803857 4.365338 3.776260 2.407746 9.942121 22 C 7.095670 5.406097 5.046495 1.298624 8.870134 23 C 9.185053 7.243852 7.167197 2.301982 7.770076 24 C 9.314523 7.569932 7.250275 1.377212 6.861947 25 C 10.647171 8.982328 8.575867 2.457462 5.387564 26 C 11.821605 10.041537 9.746347 3.742173 4.826969 27 C 13.057445 11.341232 10.977084 4.877123 3.506036 28 C 13.241724 11.693385 11.178230 5.071625 2.591407 29 C 12.212092 10.805464 10.180850 4.217513 3.507910 30 C 10.884269 9.434226 8.843472 2.833378 4.829401 31 C 14.601945 13.098168 12.545891 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599365 16.209136 33 H 2.146849 3.227252 2.130205 7.348907 14.522739 34 H 5.891924 4.292578 4.494135 4.143773 11.261412 35 H 7.545174 7.054342 6.641091 5.534016 11.012376 36 H 6.065610 4.910971 4.057119 2.556406 9.688555 37 H 10.036437 8.012955 8.054078 3.344586 7.738186 38 H 11.858617 9.955052 9.802336 4.101968 5.627791 39 H 13.965195 12.178633 11.883581 5.842834 3.485909 40 H 12.534164 11.280839 10.550585 4.846629 3.489213 41 H 10.109409 8.807080 8.109422 2.452047 5.647630 42 H 3.933077 3.308094 2.067046 4.951129 12.110996 43 H 4.152172 2.771943 2.082400 5.052837 12.335043 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075175 3.610772 1.516144 0.000000 15 C 4.745279 4.148148 2.689211 1.559068 0.000000 16 C 5.149749 5.060945 3.900205 2.590423 1.483216 17 C 5.901273 5.761791 4.990852 3.821353 2.454761 18 C 6.482993 5.909531 5.304305 4.364450 2.818431 19 C 5.934566 4.986830 4.492690 3.866261 2.424447 20 C 4.979189 3.930346 3.169306 2.667260 1.473139 21 C 5.513117 4.808527 2.595698 1.470995 1.576550 22 C 6.628354 6.181037 3.869446 2.619280 2.688815 23 C 8.499575 8.397462 6.063950 4.791381 4.901579 24 C 8.811913 8.385907 6.018197 4.834593 4.749610 25 C 10.215441 9.658279 7.290317 6.184933 5.985378 26 C 11.294868 10.883307 8.485619 7.339866 7.199694 27 C 12.588263 12.073455 9.681034 8.584640 8.373853 28 C 12.909649 12.179288 9.843977 8.843320 8.524162 29 C 11.984774 11.104886 8.840732 7.917752 7.532750 30 C 10.620408 9.802196 7.516752 6.550378 6.205314 31 C 14.307138 13.514995 11.199292 10.235780 9.880958 32 H 1.080485 3.134299 4.463472 4.898275 5.531676 33 H 3.148315 1.079842 2.883101 4.049064 4.420978 34 H 5.199411 5.468771 4.173130 2.767750 2.221615 35 H 7.550256 6.961069 6.335665 5.358980 3.802493 36 H 5.990910 4.920184 2.755596 2.180561 2.208130 37 H 9.262751 9.314583 7.004135 5.731684 5.879487 38 H 11.217454 11.002307 8.604392 7.405414 7.370699 39 H 13.435946 13.014323 10.604721 9.483074 9.309747 40 H 12.417729 11.380684 9.210513 8.390051 7.932081 41 H 9.948844 8.986736 6.786684 5.913587 5.501540 42 H 4.146602 2.668468 1.085590 2.172690 2.892507 43 H 3.888873 3.185798 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734860 4.061693 3.635574 2.647831 22 C 3.126719 4.172559 4.688118 4.609438 3.885941 23 C 4.788987 5.656710 6.388800 6.668646 6.161772 24 C 4.881496 5.633269 6.062120 6.221288 5.788949 25 C 6.133651 6.713282 6.954216 7.133642 6.847721 26 C 7.192549 7.748868 8.099869 8.398754 8.144054 27 C 8.398807 8.854479 9.072069 9.367150 9.201480 28 C 8.691159 9.058949 9.053576 9.246737 9.154681 29 C 7.844292 8.196954 8.049613 8.119185 8.028284 30 C 6.538611 6.990699 6.940323 6.985959 6.796460 31 C 10.052833 10.349839 10.260938 10.456588 10.431965 32 H 5.707302 6.396454 7.105515 6.703254 5.843664 33 H 5.499250 6.099107 5.993760 4.899132 3.900059 34 H 1.081341 2.107253 3.397016 3.836311 3.427508 35 H 3.303204 2.189372 1.088201 2.158217 3.323865 36 H 3.480508 4.387562 4.376969 3.700226 2.720747 37 H 5.620605 6.437065 7.257033 7.639038 7.172958 38 H 7.233002 7.853225 8.386976 8.761697 8.454716 39 H 9.252380 9.702928 9.991450 10.350724 10.192315 40 H 8.343403 8.616005 8.291096 8.269839 8.245881 41 H 5.998861 6.436878 6.242891 6.143947 5.941635 42 H 4.295639 5.226572 5.241829 4.225630 2.928672 43 H 4.685115 5.877658 6.282936 5.519404 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472915 5.509851 4.953685 3.761356 2.419432 30 C 5.114796 4.125741 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704826 4.230439 32 H 6.346468 7.349430 9.047315 9.483747 10.918720 33 H 5.014463 6.460420 8.787084 8.611535 9.788021 34 H 2.965861 3.099624 4.347837 4.738508 6.080132 35 H 4.882068 5.318200 6.780132 6.366883 7.077233 36 H 1.084846 2.122314 4.471730 3.899889 4.927738 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306631 4.853568 2.728393 2.737251 2.159562 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719562 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480838 6.206918 7.346630 43 H 3.051538 4.062904 6.029327 6.066402 7.330785 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931970 13.254927 13.654646 12.787393 11.411864 33 H 11.073930 12.193845 12.177025 11.026340 9.779117 34 H 6.997248 8.275421 8.737829 8.029928 6.705459 35 H 8.162120 9.020702 8.931280 7.955788 6.972166 36 H 6.257554 7.314510 7.289795 6.190092 4.902505 37 H 2.915356 4.251228 5.292356 5.314224 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624314 9.729921 9.737912 8.631980 7.368875 43 H 8.451754 9.652875 9.877442 8.943523 7.634835 31 32 33 34 35 31 C 0.000000 32 H 15.066867 0.000000 33 H 13.464035 4.163096 0.000000 34 H 10.130260 5.620931 6.059281 0.000000 35 H 10.053596 8.144789 6.989120 4.186855 0.000000 36 H 8.603518 6.919807 4.897450 3.974546 5.127152 37 H 6.632545 9.730291 9.760057 5.053164 7.592921 38 H 4.580538 11.775567 11.293626 6.878039 8.504247 39 H 2.671745 14.059968 13.175707 9.049529 9.917660 40 H 2.673083 13.269108 11.201517 8.647808 8.139719 41 H 4.596757 10.792086 8.889415 6.311545 6.322102 42 H 11.039103 5.196736 2.577365 4.781785 6.217927 43 H 11.230179 4.791360 3.556572 4.774095 7.295312 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621715 2.248050 0.000000 39 H 8.318561 4.700132 2.453234 0.000000 40 H 6.499437 6.335959 4.949131 4.294179 0.000000 41 H 4.083137 4.785243 4.287364 4.948672 2.478736 42 H 2.504246 7.485123 8.874389 10.706397 8.879197 43 H 3.185297 6.905716 8.515479 10.536009 9.359232 41 42 43 41 H 0.000000 42 H 6.531315 0.000000 43 H 6.982085 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185734 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3569801975 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1485. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1769 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1688 177. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 2 cycles NFock= 2 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 -0.000000772 0.000000145 -0.000000257 2 9 0.000000344 0.000001398 -0.000000236 3 9 0.000000993 -0.000000239 0.000000366 4 8 -0.000000466 -0.000000112 -0.000000108 5 1 -0.000000494 -0.000000127 -0.000000102 6 7 0.000000299 -0.000000418 0.000000242 7 7 -0.000000102 -0.000000441 0.000000057 8 7 0.000000192 -0.000000541 0.000000169 9 7 -0.000000137 -0.000000064 -0.000000049 10 7 -0.000000164 0.000000084 0.000000046 11 6 -0.000000034 -0.000000313 0.000000047 12 6 0.000000501 -0.000000671 0.000000309 13 6 0.000000109 -0.000000693 0.000000202 14 6 -0.000000043 -0.000000337 0.000000049 15 6 0.000000295 0.000000211 0.000000047 16 6 0.000000201 0.000000572 -0.000000052 17 6 0.000000503 0.000001038 -0.000000103 18 6 0.000000991 0.000000849 0.000000038 19 6 0.000001122 0.000000467 0.000000181 20 6 0.000000702 0.000000085 0.000000241 21 6 0.000000054 -0.000000229 0.000000053 22 6 -0.000000235 -0.000000104 -0.000000058 23 6 -0.000000848 0.000000154 -0.000000298 24 6 -0.000000497 0.000000026 -0.000000144 25 6 -0.000000389 0.000000042 -0.000000123 26 6 -0.000000765 0.000000161 -0.000000198 27 6 -0.000000634 0.000000329 -0.000000194 28 6 -0.000000283 0.000000078 0.000000005 29 6 0.000000001 -0.000000183 0.000000169 30 6 0.000000029 -0.000000042 0.000000064 31 6 -0.000000048 -0.000000132 -0.000000379 32 1 -0.000000209 -0.000000151 -0.000000018 33 1 0.000000784 -0.000000817 0.000000423 34 1 -0.000000196 0.000000677 -0.000000200 35 1 0.000001137 0.000001149 0.000000033 36 1 0.000000300 -0.000000464 0.000000198 37 1 -0.000001169 0.000000306 -0.000000411 38 1 -0.000001062 0.000000270 -0.000000389 39 1 -0.000000920 0.000000275 -0.000000373 40 1 0.000000414 -0.000000227 0.000000142 41 1 0.000000282 -0.000000195 0.000000114 42 1 0.000000403 -0.000000842 0.000000314 43 1 -0.000000192 -0.000000974 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001398 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000050 Search for a local minimum. Step number 150 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -5.14D-11 DEPred=-1.35D-12 R= 3.80D+01 Trust test= 3.80D+01 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-4.07027116D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 -0.00000 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R35 2.03991 0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78647 0.00000 0.00000 0.00000 0.00000 2.78647 R37 2.64364 0.00000 0.00000 0.00000 0.00000 2.64364 R38 2.64221 0.00000 0.00000 0.00000 0.00000 2.64221 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R41 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R44 2.71040 -0.00000 0.00000 -0.00000 -0.00000 2.71040 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R47 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A1 1.55224 0.00000 0.00000 -0.00000 -0.00000 1.55224 A2 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A3 1.79634 0.00000 0.00000 0.00000 0.00000 1.79634 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.90655 0.00000 0.00000 0.00000 0.00000 1.90655 A6 2.09413 -0.00000 0.00000 -0.00000 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3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D97 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D101 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D103 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D104 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D105 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D106 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D108 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.184789D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681387 5.296125 7.291148 2 9 0 -1.137517 7.905047 3.756146 3 9 0 3.818392 9.714338 3.895190 4 8 0 3.133389 5.687216 4.876690 5 1 0 3.391139 5.429053 3.965710 6 7 0 5.358858 7.366267 0.981241 7 7 0 4.540794 5.973081 2.545034 8 7 0 5.011674 7.104850 3.122673 9 7 0 2.004556 7.550147 8.468188 10 7 0 -0.402279 9.353926 15.460017 11 6 0 4.769116 6.181540 1.262303 12 6 0 5.489035 7.920793 2.171427 13 6 0 4.924416 7.275515 4.563116 14 6 0 3.515681 7.001718 5.052190 15 6 0 2.372625 8.051836 4.905987 16 6 0 1.032763 7.532453 4.538651 17 6 0 0.076660 8.366378 4.096384 18 6 0 0.271861 9.799015 4.214820 19 6 0 1.548680 10.216422 4.189301 20 6 0 2.586008 9.405634 4.365767 21 6 0 3.013410 7.630600 6.283472 22 6 0 2.262707 6.939583 7.351499 23 6 0 1.047654 5.495994 8.873050 24 6 0 1.313256 6.747712 9.348479 25 6 0 0.937738 7.291090 10.666803 26 6 0 0.270505 6.511180 11.617390 27 6 0 -0.076365 7.036760 12.849116 28 6 0 0.242468 8.363440 13.153802 29 6 0 0.909695 9.151794 12.212974 30 6 0 1.251794 8.616347 10.983062 31 6 0 -0.114415 8.912081 14.430043 32 1 0 4.500543 5.453291 0.510659 33 1 0 5.907904 8.892242 2.387978 34 1 0 0.829462 6.475495 4.642615 35 1 0 -0.577626 10.416260 4.500411 36 1 0 3.614133 8.436786 6.691010 37 1 0 0.524786 4.685882 9.358424 38 1 0 0.017971 5.479820 11.399633 39 1 0 -0.593021 6.424975 13.579479 40 1 0 1.156550 10.180330 12.449750 41 1 0 1.768506 9.220244 10.247961 42 1 0 5.254268 8.281093 4.805016 43 1 0 5.585838 6.551644 5.046390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220051 0.000000 3 F 5.968243 5.277680 0.000000 4 O 2.844445 4.941157 4.201223 0.000000 5 H 3.741584 5.165577 4.307109 0.981309 0.000000 6 N 7.591060 7.084721 4.046921 4.790245 4.065928 7 N 5.582120 6.119028 4.042498 2.738453 1.906828 8 N 5.633691 6.233310 2.971554 2.934998 2.478940 9 N 2.563294 5.674673 5.374573 4.200432 5.166619 10 N 9.356166 11.816109 12.316217 11.745319 12.724533 11 C 6.831178 6.639130 4.507397 3.997968 3.126254 12 C 6.899174 6.813426 2.996533 4.225681 3.718789 13 C 4.677326 6.147726 2.759940 2.414290 2.473309 14 C 3.359555 4.914060 2.964556 1.380167 1.915522 15 C 3.709548 3.696591 2.424018 2.484159 2.966561 16 C 3.605289 2.336933 3.596442 2.816345 3.211618 17 C 4.712549 1.342690 3.982214 4.138886 4.430657 18 C 5.632635 2.404962 3.561912 5.053049 5.374804 19 C 5.817937 3.570117 2.343114 4.847423 5.134545 20 C 5.124866 4.060547 1.354811 3.793060 4.076945 21 C 2.870447 4.867534 3.270145 2.402118 3.218930 22 C 1.744284 5.041846 4.697393 2.907093 3.875388 23 C 1.715803 6.063103 7.088759 4.511956 5.438602 24 C 2.544649 6.214492 6.694397 4.943120 5.918671 25 C 3.990984 7.241603 7.747583 6.396773 7.375026 26 C 4.709917 8.107068 9.081856 7.369672 8.334120 27 C 6.083627 9.195763 10.124789 8.699618 9.670739 28 C 6.771235 9.509491 10.016689 9.166797 10.146220 29 C 6.299688 8.789960 8.829638 8.412441 9.382629 30 C 4.983840 7.644807 7.617805 7.029082 7.998680 31 C 8.201455 10.770002 11.273585 10.593136 11.572496 32 H 7.344887 6.952123 5.484241 4.581054 3.628876 33 H 7.405172 7.244612 2.704364 4.915670 4.562568 34 H 3.021824 2.588136 4.470174 2.446274 2.848760 35 H 6.253569 2.678358 4.492657 6.023045 6.396032 36 H 3.736231 5.610201 3.080660 3.329115 4.064904 37 H 2.446172 6.671716 8.122816 5.281422 6.152207 38 H 4.436254 8.101837 9.417590 7.231710 8.163580 39 H 6.781618 9.949118 11.138488 9.495733 10.454183 40 H 7.123348 9.274611 8.971234 9.024810 9.977322 41 H 4.914167 7.233144 6.693568 6.572346 7.514835 42 H 5.277912 6.488179 2.223447 3.351337 3.508535 43 H 4.675468 6.978534 3.801547 2.605866 2.691614 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206066 6.633505 6.149437 0.000000 10 N 15.709120 14.235901 13.659403 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838408 15.439639 12 C 1.319465 2.198256 1.341084 7.206120 14.606440 13 C 3.609266 2.432315 1.453140 4.883706 12.305931 14 C 4.483617 2.897375 2.443700 3.775356 11.366889 15 C 4.979078 3.820507 3.322886 3.616136 10.990136 16 C 5.603382 4.325787 4.244947 4.047957 11.164826 17 C 6.213369 5.297457 5.185936 4.847235 11.416514 18 C 6.500141 5.970741 5.560318 5.113784 11.274176 19 C 5.738684 5.446311 4.776181 5.062186 11.470798 20 C 4.827291 4.349561 3.566896 4.539909 11.489775 21 C 5.803848 4.365339 3.776258 2.407746 9.942121 22 C 7.095661 5.406100 5.046495 1.298624 8.870133 23 C 9.185045 7.243854 7.167197 2.301982 7.770076 24 C 9.314515 7.569935 7.250277 1.377212 6.861946 25 C 10.647163 8.982332 8.575870 2.457462 5.387563 26 C 11.821598 10.041542 9.746351 3.742173 4.826969 27 C 13.057438 11.341237 10.977088 4.877123 3.506036 28 C 13.241716 11.693390 11.178234 5.071625 2.591407 29 C 12.212083 10.805469 10.180854 4.217513 3.507909 30 C 10.884260 9.434230 8.843475 2.833377 4.829400 31 C 14.601936 13.098173 12.545896 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599362 16.209131 33 H 2.146849 3.227252 2.130205 7.348897 14.522733 34 H 5.891907 4.292581 4.494131 4.143758 11.261383 35 H 7.545121 7.054329 6.641075 5.534033 11.012369 36 H 6.065603 4.910973 4.057117 2.556409 9.688561 37 H 10.036429 8.012957 8.054077 3.344586 7.738186 38 H 11.858610 9.955056 9.802339 4.101968 5.627791 39 H 13.965188 12.178638 11.883586 5.842834 3.485909 40 H 12.534155 11.280844 10.550589 4.846629 3.489212 41 H 10.109399 8.807084 8.109424 2.452047 5.647629 42 H 3.933078 3.308094 2.067046 4.951135 12.111009 43 H 4.152176 2.771937 2.082400 5.052850 12.335071 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075172 3.610765 1.516144 0.000000 15 C 4.745272 4.148132 2.689213 1.559070 0.000000 16 C 5.149733 5.060921 3.900202 2.590421 1.483215 17 C 5.901243 5.761753 4.990847 3.821351 2.454760 18 C 6.482961 5.909490 5.304303 4.364450 2.818431 19 C 5.934542 4.986795 4.492690 3.866264 2.424450 20 C 4.979180 3.930324 3.169307 2.667261 1.473139 21 C 5.513113 4.808518 2.595699 1.470995 1.576550 22 C 6.628350 6.181029 3.869448 2.619280 2.688814 23 C 8.499572 8.397456 6.063952 4.791381 4.901578 24 C 8.811910 8.385901 6.018202 4.834594 4.749605 25 C 10.215438 9.658274 7.290325 6.184934 5.985369 26 C 11.294865 10.883303 8.485628 7.339867 7.199685 27 C 12.588261 12.073451 9.681044 8.584642 8.373842 28 C 12.909646 12.179284 9.843988 8.843321 8.524149 29 C 11.984770 11.104881 8.840743 7.917753 7.532737 30 C 10.620405 9.802190 7.516761 6.550379 6.205303 31 C 14.307135 13.514991 11.199305 10.235781 9.880943 32 H 1.080485 3.134299 4.463471 4.898273 5.531671 33 H 3.148315 1.079842 2.883102 4.049054 4.420955 34 H 5.199403 5.468755 4.173128 2.767749 2.221614 35 H 7.550221 6.961027 6.335666 5.358984 3.802495 36 H 5.990907 4.920176 2.755598 2.180561 2.208129 37 H 9.262748 9.314577 7.004136 5.731684 5.879486 38 H 11.217452 11.002303 8.604399 7.405415 7.370692 39 H 13.435943 13.014320 10.604731 9.483075 9.309736 40 H 12.417725 11.380679 9.210524 8.390052 7.932067 41 H 9.948840 8.986729 6.786693 5.913587 5.501529 42 H 4.146602 2.668468 1.085590 2.172690 2.892511 43 H 3.888872 3.185805 1.093172 2.118526 3.548948 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412704 1.450716 0.000000 19 C 2.755342 2.366038 1.343558 0.000000 20 C 2.439522 2.729367 2.352193 1.328370 0.000000 21 C 2.641400 3.734865 4.061703 3.635583 2.647831 22 C 3.126719 4.172568 4.688132 4.609448 3.885940 23 C 4.788987 5.656720 6.388815 6.668657 6.161771 24 C 4.881490 5.633272 6.062130 6.221294 5.788944 25 C 6.133640 6.713279 6.954220 7.133643 6.847711 26 C 7.192536 7.748863 8.099871 8.398754 8.144044 27 C 8.398791 8.854469 9.072066 9.367146 9.201467 28 C 8.691141 9.058936 9.053571 9.246730 9.154666 29 C 7.844274 8.196942 8.049608 8.119179 8.028269 30 C 6.538596 6.990691 6.940323 6.985956 6.796448 31 C 10.052812 10.349822 10.260929 10.456577 10.431948 32 H 5.707288 6.396424 7.105482 6.703232 5.843656 33 H 5.499220 6.099064 5.993711 4.899087 3.900027 34 H 1.081341 2.107253 3.397015 3.836314 3.427509 35 H 3.303204 2.189370 1.088201 2.158217 3.323864 36 H 3.480508 4.387568 4.376982 3.700236 2.720746 37 H 5.620606 6.437075 7.257049 7.639049 7.172958 38 H 7.232992 7.853223 8.386980 8.761698 8.454709 39 H 9.252364 9.702917 9.991446 10.350720 10.192303 40 H 8.343384 8.615991 8.291089 8.269830 8.245864 41 H 5.998847 6.436872 6.242893 6.143945 5.941623 42 H 4.295640 5.226572 5.241832 4.225635 2.928677 43 H 4.685113 5.877654 6.282936 5.519407 4.196128 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472916 5.509851 4.953686 3.761356 2.419432 30 C 5.114796 4.125740 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346464 7.349427 9.047312 9.483744 10.918716 33 H 5.014450 6.460409 8.787075 8.611526 9.788012 34 H 2.965857 3.099617 4.347829 4.738493 6.080112 35 H 4.882083 5.318221 6.780157 6.366902 7.077246 36 H 1.084846 2.122314 4.471731 3.899891 4.927742 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853569 2.728393 2.737251 2.159562 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719562 4.034854 2.670156 2.141784 42 H 2.762321 4.151345 6.480839 6.206923 7.346638 43 H 3.051542 4.062909 6.029332 6.066414 7.330802 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717997 2.453081 1.434282 2.453908 3.719632 32 H 11.931967 13.254923 13.654641 12.787388 11.411859 33 H 11.073923 12.193838 12.177017 11.026332 9.779108 34 H 6.997228 8.275397 8.737803 8.029903 6.705437 35 H 8.162130 9.020707 8.931282 7.955791 6.972175 36 H 6.257558 7.314514 7.289800 6.190098 4.902510 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624322 9.729931 9.737923 8.631991 7.368884 43 H 8.451772 9.652897 9.877466 8.943546 7.634856 31 32 33 34 35 31 C 0.000000 32 H 15.066862 0.000000 33 H 13.464028 4.163096 0.000000 34 H 10.130232 5.620925 6.059260 0.000000 35 H 10.053592 8.144752 6.989070 4.186853 0.000000 36 H 8.603524 6.919805 4.897439 3.974541 5.127171 37 H 6.632545 9.730288 9.760048 5.053157 7.592946 38 H 4.580538 11.775564 11.293620 6.878021 8.504259 39 H 2.671744 14.059965 13.175702 9.049505 9.917664 40 H 2.673083 13.269102 11.201508 8.647782 8.139718 41 H 4.596757 10.792081 8.889405 6.311525 6.322113 42 H 11.039115 5.196736 2.577366 4.781785 6.217935 43 H 11.230205 4.791357 3.556583 4.774092 7.295316 36 37 38 39 40 36 H 0.000000 37 H 5.543325 0.000000 38 H 6.621719 2.248051 0.000000 39 H 8.318565 4.700132 2.453234 0.000000 40 H 6.499442 6.335959 4.949131 4.294179 0.000000 41 H 4.083142 4.785243 4.287364 4.948671 2.478736 42 H 2.504247 7.485123 8.874396 10.706407 8.879209 43 H 3.185303 6.905719 8.515494 10.536031 9.359257 41 42 43 41 H 0.000000 42 H 6.531324 0.000000 43 H 6.982105 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185746 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3577181694 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000020 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2083 671. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3408. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2539 1761. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 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 -0.000000803 0.000000086 -0.000000267 2 9 0.000000339 0.000001405 -0.000000233 3 9 0.000000975 -0.000000277 0.000000279 4 8 -0.000000442 -0.000000050 -0.000000076 5 1 -0.000000489 -0.000000149 -0.000000170 6 7 0.000000498 -0.000000657 0.000000220 7 7 -0.000000325 -0.000000318 -0.000000082 8 7 0.000000215 -0.000000705 0.000000285 9 7 -0.000000172 -0.000000116 0.000000056 10 7 -0.000000028 -0.000000055 -0.000000147 11 6 -0.000000013 -0.000000312 0.000000088 12 6 0.000000469 -0.000000520 0.000000236 13 6 -0.000000090 -0.000000649 0.000000281 14 6 -0.000000074 -0.000000085 0.000000179 15 6 0.000000359 -0.000000190 0.000000091 16 6 0.000000087 0.000000672 -0.000000183 17 6 0.000000602 0.000000905 -0.000000090 18 6 0.000000897 0.000001024 0.000000114 19 6 0.000000766 0.000000551 0.000000233 20 6 0.000001110 0.000000037 0.000000238 21 6 0.000000160 -0.000000247 0.000000013 22 6 -0.000000335 -0.000000058 -0.000000075 23 6 -0.000000886 0.000000213 -0.000000307 24 6 -0.000000418 0.000000102 -0.000000177 25 6 -0.000000415 0.000000058 -0.000000160 26 6 -0.000000729 0.000000151 -0.000000297 27 6 -0.000000686 0.000000093 -0.000000247 28 6 -0.000000215 0.000000025 -0.000000103 29 6 0.000000142 -0.000000054 -0.000000020 30 6 -0.000000001 -0.000000100 -0.000000001 31 6 -0.000000287 0.000000175 0.000000195 32 1 -0.000000171 -0.000000157 -0.000000004 33 1 0.000000853 -0.000000788 0.000000452 34 1 -0.000000167 0.000000683 -0.000000248 35 1 0.000001194 0.000001107 0.000000053 36 1 0.000000303 -0.000000469 0.000000211 37 1 -0.000001156 0.000000293 -0.000000405 38 1 -0.000001068 0.000000272 -0.000000378 39 1 -0.000000937 0.000000255 -0.000000316 40 1 0.000000434 -0.000000197 0.000000185 41 1 0.000000280 -0.000000204 0.000000138 42 1 0.000000417 -0.000000803 0.000000320 43 1 -0.000000194 -0.000000945 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001405 RMS 0.000000463 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 0.000000058 Search for a local minimum. Step number 151 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 1.73D-11 DEPred=-1.18D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21065 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-4.91707621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 -0.00000 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R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78647 -0.00000 0.00000 -0.00000 -0.00000 2.78647 R37 2.64364 0.00000 0.00000 0.00000 0.00000 2.64364 R38 2.64221 -0.00000 0.00000 -0.00000 -0.00000 2.64221 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R41 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R44 2.71040 0.00000 0.00000 0.00000 0.00000 2.71040 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R47 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A1 1.55224 -0.00000 0.00000 -0.00000 -0.00000 1.55224 A2 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A3 1.79634 0.00000 0.00000 0.00000 0.00000 1.79634 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.90655 -0.00000 0.00000 -0.00000 -0.00000 1.90655 A6 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A7 2.28238 0.00000 0.00000 -0.00000 -0.00000 2.28237 A8 1.95571 0.00000 0.00000 0.00000 0.00000 1.95571 A9 1.99955 0.00000 0.00000 -0.00000 -0.00000 1.99955 A10 2.15801 -0.00000 0.00000 0.00000 0.00000 2.15801 A11 2.12562 -0.00000 0.00000 0.00000 0.00000 2.12562 A12 1.92730 -0.00000 0.00000 -0.00000 -0.00000 1.92730 A13 2.21085 0.00000 0.00000 0.00000 0.00000 2.21085 A14 2.14501 0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 -0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A18 1.95813 -0.00000 0.00000 -0.00000 -0.00000 1.95813 A19 1.87549 -0.00000 0.00000 0.00000 0.00000 1.87549 A20 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 -0.00000 0.00000 0.00000 0.00000 1.96963 A22 2.01142 -0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 0.00000 0.00000 -0.00000 -0.00000 2.00318 A24 2.12862 0.00000 0.00000 -0.00000 -0.00000 2.12862 A25 2.10606 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.531708D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681365 5.296135 7.291138 2 9 0 -1.137531 7.905041 3.756143 3 9 0 3.818371 9.714335 3.895155 4 8 0 3.133388 5.687219 4.876691 5 1 0 3.391138 5.429056 3.965711 6 7 0 5.358906 7.366250 0.981253 7 7 0 4.540796 5.973086 2.545041 8 7 0 5.011682 7.104852 3.122680 9 7 0 2.004543 7.550153 8.468182 10 7 0 -0.402242 9.353913 15.460034 11 6 0 4.769143 6.181533 1.262313 12 6 0 5.489069 7.920783 2.171437 13 6 0 4.924409 7.275527 4.563121 14 6 0 3.515672 7.001724 5.052187 15 6 0 2.372615 8.051835 4.905974 16 6 0 1.032753 7.532448 4.538637 17 6 0 0.076646 8.366374 4.096380 18 6 0 0.271843 9.799011 4.214826 19 6 0 1.548661 10.216418 4.189300 20 6 0 2.585994 9.405633 4.365752 21 6 0 3.013393 7.630608 6.283465 22 6 0 2.262689 6.939590 7.351492 23 6 0 1.047636 5.496002 8.873042 24 6 0 1.313243 6.747718 9.348474 25 6 0 0.937734 7.291093 10.666802 26 6 0 0.270501 6.511183 11.617388 27 6 0 -0.076360 7.036759 12.849118 28 6 0 0.242484 8.363436 13.153809 29 6 0 0.909711 9.151790 12.212981 30 6 0 1.251800 8.616347 10.983065 31 6 0 -0.114388 8.912072 14.430055 32 1 0 4.500574 5.453283 0.510669 33 1 0 5.907949 8.892227 2.387989 34 1 0 0.829457 6.475489 4.642591 35 1 0 -0.577642 10.416252 4.500429 36 1 0 3.614111 8.436797 6.691004 37 1 0 0.524768 4.685890 9.358416 38 1 0 0.017959 5.479825 11.399627 39 1 0 -0.593015 6.424974 13.579481 40 1 0 1.156575 10.180322 12.449761 41 1 0 1.768512 9.220243 10.247964 42 1 0 5.254253 8.281108 4.805017 43 1 0 5.585833 6.551663 5.046406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220034 0.000000 3 F 5.968248 5.277673 0.000000 4 O 2.844446 4.941165 4.201223 0.000000 5 H 3.741585 5.165585 4.307101 0.981309 0.000000 6 N 7.591070 7.084773 4.046922 4.790252 4.065934 7 N 5.582119 6.119038 4.042481 2.738450 1.906826 8 N 5.633694 6.233330 2.971550 2.934999 2.478942 9 N 2.563294 5.674671 5.374591 4.200431 5.166618 10 N 9.356166 11.816131 12.316245 11.745317 12.724532 11 C 6.831181 6.639162 4.507385 3.997971 3.126257 12 C 6.899183 6.813470 2.996543 4.225688 3.718795 13 C 4.677328 6.147733 2.759943 2.414291 2.473312 14 C 3.359556 4.914063 2.964559 1.380167 1.915521 15 C 3.709544 3.696591 2.424019 2.484158 2.966556 16 C 3.605282 2.336933 3.596437 2.816348 3.211617 17 C 4.712533 1.342690 3.982209 4.138892 4.430662 18 C 5.632614 2.404963 3.561912 5.053052 5.374808 19 C 5.817920 3.570115 2.343115 4.847423 5.134545 20 C 5.124862 4.060546 1.354810 3.793059 4.076942 21 C 2.870447 4.867529 3.270158 2.402118 3.218929 22 C 1.744284 5.041837 4.697405 2.907093 3.875387 23 C 1.715803 6.063092 7.088770 4.511957 5.438602 24 C 2.544649 6.214488 6.694413 4.943119 5.918670 25 C 3.990984 7.241606 7.747604 6.396772 7.375025 26 C 4.709917 8.107069 9.081874 7.369670 8.334119 27 C 6.083626 9.195770 10.124810 8.699617 9.670738 28 C 6.771235 9.509505 10.016714 9.166796 10.146219 29 C 6.299688 8.789976 8.829665 8.412440 9.382627 30 C 4.983840 7.644819 7.617830 7.029080 7.998678 31 C 8.201456 10.770020 11.273612 10.593135 11.572494 32 H 7.344890 6.952155 5.484224 4.581056 3.628878 33 H 7.405185 7.244665 2.704394 4.915679 4.562575 34 H 3.021824 2.588137 4.470166 2.446277 2.848754 35 H 6.253540 2.678361 4.492657 6.023045 6.396035 36 H 3.736232 5.610194 3.080681 3.329115 4.064904 37 H 2.446172 6.671704 8.122826 5.281423 6.152207 38 H 4.436253 8.101832 9.417606 7.231709 8.163579 39 H 6.781618 9.949123 11.138509 9.495732 10.454181 40 H 7.123348 9.274633 8.971264 9.024808 9.977320 41 H 4.914167 7.233158 6.693595 6.572345 7.514833 42 H 5.277916 6.488179 2.223454 3.351338 3.508537 43 H 4.675473 6.978541 3.801551 2.605869 2.691623 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206076 6.633500 6.149436 0.000000 10 N 15.709129 14.235894 13.659397 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439641 12 C 1.319465 2.198255 1.341084 7.206129 14.606444 13 C 3.609266 2.432316 1.453140 4.883701 12.305917 14 C 4.483625 2.897371 2.443701 3.775356 11.366887 15 C 4.979096 3.820499 3.322888 3.616143 10.990151 16 C 5.603409 4.325783 4.244955 4.047965 11.164850 17 C 6.213416 5.297463 5.185952 4.847232 11.416532 18 C 6.500195 5.970749 5.560336 5.113771 11.274183 19 C 5.738727 5.446313 4.776194 5.062177 11.470806 20 C 4.827314 4.349555 3.566901 4.539915 11.489792 21 C 5.803859 4.365336 3.776260 2.407746 9.942120 22 C 7.095671 5.406096 5.046496 1.298624 8.870134 23 C 9.185054 7.243851 7.167198 2.301982 7.770076 24 C 9.314524 7.569931 7.250276 1.377211 6.861947 25 C 10.647172 8.982327 8.575867 2.457462 5.387564 26 C 11.821607 10.041537 9.746348 3.742173 4.826969 27 C 13.057446 11.341232 10.977085 4.877123 3.506036 28 C 13.241725 11.693384 11.178230 5.071625 2.591407 29 C 12.212093 10.805462 10.180849 4.217513 3.507909 30 C 10.884269 9.434224 8.843471 2.833377 4.829400 31 C 14.601946 13.098166 12.545890 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130206 7.348911 14.522741 34 H 5.891923 4.292571 4.494133 4.143776 11.261416 35 H 7.545178 7.054338 6.641092 5.534010 11.012369 36 H 6.065611 4.910970 4.057119 2.556406 9.688554 37 H 10.036438 8.012955 8.054078 3.344586 7.738186 38 H 11.858619 9.955052 9.802338 4.101968 5.627791 39 H 13.965197 12.178632 11.883583 5.842834 3.485909 40 H 12.534164 11.280837 10.550583 4.846629 3.489213 41 H 10.109409 8.807077 8.109420 2.452047 5.647629 42 H 3.933077 3.308094 2.067046 4.951130 12.110996 43 H 4.152171 2.771946 2.082400 5.052838 12.335043 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075175 3.610774 1.516144 0.000000 15 C 4.745276 4.148151 2.689210 1.559067 0.000000 16 C 5.149745 5.060948 3.900204 2.590422 1.483216 17 C 5.901270 5.761795 4.990851 3.821353 2.454761 18 C 6.482992 5.909537 5.304305 4.364449 2.818431 19 C 5.934564 4.986835 4.492689 3.866260 2.424447 20 C 4.979186 3.930349 3.169305 2.667260 1.473140 21 C 5.513116 4.808529 2.595698 1.470995 1.576550 22 C 6.628353 6.181038 3.869446 2.619281 2.688815 23 C 8.499575 8.397464 6.063951 4.791382 4.901580 24 C 8.811913 8.385909 6.018197 4.834594 4.749610 25 C 10.215441 9.658280 7.290318 6.184933 5.985378 26 C 11.294868 10.883309 8.485621 7.339866 7.199693 27 C 12.588263 12.073457 9.681035 8.584641 8.373852 28 C 12.909648 12.179289 9.843977 8.843320 8.524162 29 C 11.984773 11.104886 8.840730 7.917752 7.532751 30 C 10.620407 9.802196 7.516750 6.550377 6.205315 31 C 14.307137 13.514996 11.199292 10.235780 9.880958 32 H 1.080485 3.134299 4.463472 4.898274 5.531672 33 H 3.148315 1.079842 2.883101 4.049067 4.420983 34 H 5.199406 5.468772 4.173129 2.767750 2.221615 35 H 7.550255 6.961074 6.335665 5.358979 3.802493 36 H 5.990910 4.920185 2.755597 2.180561 2.208130 37 H 9.262752 9.314585 7.004136 5.731684 5.879487 38 H 11.217455 11.002309 8.604394 7.405415 7.370697 39 H 13.435946 13.014325 10.604723 9.483074 9.309745 40 H 12.417728 11.380684 9.210510 8.390050 7.932083 41 H 9.948843 8.986736 6.786681 5.913586 5.501543 42 H 4.146602 2.668467 1.085590 2.172690 2.892507 43 H 3.888874 3.185797 1.093172 2.118526 3.548944 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755339 2.366036 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734859 4.061691 3.635572 2.647831 22 C 3.126719 4.172558 4.688115 4.609435 3.885940 23 C 4.788988 5.656709 6.388797 6.668643 6.161771 24 C 4.881497 5.633268 6.062116 6.221285 5.788949 25 C 6.133652 6.713281 6.954211 7.133638 6.847720 26 C 7.192547 7.748863 8.099861 8.398748 8.144052 27 C 8.398806 8.854474 9.072061 9.367144 9.201477 28 C 8.691160 9.058947 9.053572 9.246733 9.154679 29 C 7.844295 8.196956 8.049612 8.119184 8.028285 30 C 6.538614 6.990701 6.940322 6.985958 6.796461 31 C 10.052834 10.349837 10.260933 10.456583 10.431964 32 H 5.707297 6.396449 7.105512 6.703251 5.843660 33 H 5.499256 6.099115 5.993770 4.899142 3.900066 34 H 1.081341 2.107253 3.397016 3.836311 3.427507 35 H 3.303204 2.189372 1.088201 2.158217 3.323865 36 H 3.480509 4.387561 4.376967 3.700224 2.720747 37 H 5.620607 6.437064 7.257031 7.639036 7.172958 38 H 7.232998 7.853217 8.386966 8.761688 8.454713 39 H 9.252377 9.702921 9.991440 10.350716 10.192312 40 H 8.343408 8.616010 8.291098 8.269840 8.245883 41 H 5.998867 6.436885 6.242895 6.143949 5.941638 42 H 4.295639 5.226571 5.241828 4.225629 2.928672 43 H 4.685115 5.877658 6.282936 5.519404 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270555 2.796158 29 C 6.472915 5.509851 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346466 7.349429 9.047315 9.483746 10.918719 33 H 5.014466 6.460423 8.787087 8.611538 9.788023 34 H 2.965863 3.099626 4.347840 4.738511 6.080135 35 H 4.882065 5.318196 6.780128 6.366877 7.077226 36 H 1.084846 2.122314 4.471730 3.899888 4.927738 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853568 2.728393 2.737251 2.159563 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449035 3.719562 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206919 7.346631 43 H 3.051538 4.062905 6.029328 6.066403 7.330786 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931969 13.254926 13.654645 12.787391 11.411862 33 H 11.073933 12.193848 12.177027 11.026342 9.779119 34 H 6.997249 8.275422 8.737832 8.029933 6.705464 35 H 8.162108 9.020691 8.931273 7.955786 6.972165 36 H 6.257554 7.314510 7.289794 6.190091 4.902504 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624316 9.729923 9.737912 8.631979 7.368873 43 H 8.451757 9.652878 9.877443 8.943521 7.634833 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464037 4.163097 0.000000 34 H 10.130264 5.620924 6.059285 0.000000 35 H 10.053588 8.144786 6.989130 4.186855 0.000000 36 H 8.603517 6.919806 4.897453 3.974547 5.127148 37 H 6.632546 9.730291 9.760060 5.053168 7.592917 38 H 4.580538 11.775566 11.293630 6.878038 8.504233 39 H 2.671745 14.059968 13.175711 9.049529 9.917646 40 H 2.673083 13.269106 11.201518 8.647815 8.139720 41 H 4.596757 10.792084 8.889417 6.311553 6.322106 42 H 11.039102 5.196736 2.577365 4.781784 6.217927 43 H 11.230179 4.791361 3.556568 4.774095 7.295311 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621716 2.248050 0.000000 39 H 8.318561 4.700132 2.453234 0.000000 40 H 6.499434 6.335959 4.949131 4.294179 0.000000 41 H 4.083134 4.785244 4.287364 4.948672 2.478736 42 H 2.504246 7.485123 8.874392 10.706399 8.879194 43 H 3.185297 6.905717 8.515484 10.536013 9.359228 41 42 43 41 H 0.000000 42 H 6.531311 0.000000 43 H 6.982081 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185735 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3570485574 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000013 0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3005. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1688 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3005. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2499 847. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000785 0.000000146 -0.000000262 2 9 0.000000381 0.000001412 -0.000000247 3 9 0.000000893 -0.000000219 0.000000425 4 8 -0.000000509 -0.000000180 -0.000000094 5 1 -0.000000477 -0.000000105 -0.000000089 6 7 0.000000215 -0.000000311 0.000000139 7 7 0.000000074 -0.000000370 0.000000169 8 7 0.000000102 -0.000000550 0.000000105 9 7 -0.000000141 -0.000000078 -0.000000045 10 7 -0.000000162 0.000000068 -0.000000049 11 6 -0.000000001 -0.000000298 0.000000116 12 6 0.000000466 -0.000000806 0.000000417 13 6 0.000000249 -0.000000738 0.000000081 14 6 0.000000012 -0.000000429 -0.000000039 15 6 0.000000271 0.000000398 -0.000000001 16 6 0.000000306 0.000000531 0.000000039 17 6 0.000000280 0.000001024 -0.000000087 18 6 0.000001035 0.000000789 -0.000000021 19 6 0.000001489 0.000000405 0.000000200 20 6 0.000000534 0.000000172 0.000000148 21 6 0.000000007 -0.000000201 0.000000064 22 6 -0.000000171 -0.000000117 -0.000000012 23 6 -0.000000822 0.000000148 -0.000000275 24 6 -0.000000525 0.000000021 -0.000000153 25 6 -0.000000387 0.000000013 -0.000000099 26 6 -0.000000738 0.000000191 -0.000000268 27 6 -0.000000675 0.000000079 -0.000000274 28 6 -0.000000249 0.000000011 -0.000000169 29 6 0.000000114 -0.000000053 -0.000000015 30 6 0.000000044 -0.000000112 0.000000024 31 6 -0.000000153 0.000000037 0.000000104 32 1 -0.000000227 -0.000000154 -0.000000041 33 1 0.000000763 -0.000000803 0.000000406 34 1 -0.000000218 0.000000635 -0.000000169 35 1 0.000001054 0.000001200 0.000000036 36 1 0.000000290 -0.000000450 0.000000198 37 1 -0.000001172 0.000000328 -0.000000426 38 1 -0.000001058 0.000000291 -0.000000366 39 1 -0.000000938 0.000000276 -0.000000318 40 1 0.000000390 -0.000000171 0.000000176 41 1 0.000000260 -0.000000182 0.000000122 42 1 0.000000387 -0.000000877 0.000000314 43 1 -0.000000206 -0.000000969 0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001489 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000520 RMS 0.000000084 Search for a local minimum. Step number 152 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -1.64D-11 DEPred=-1.53D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.24117831D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 -0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 0.00000 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2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78647 0.00000 0.00000 0.00000 0.00000 2.78647 R37 2.64364 -0.00000 0.00000 -0.00000 -0.00000 2.64364 R38 2.64221 0.00000 0.00000 0.00000 0.00000 2.64221 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R41 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R44 2.71040 0.00000 0.00000 0.00000 0.00000 2.71040 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R47 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A1 1.55224 0.00000 0.00000 -0.00000 -0.00000 1.55224 A2 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A3 1.79634 -0.00000 0.00000 -0.00000 -0.00000 1.79634 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.90655 0.00000 0.00000 0.00000 0.00000 1.90655 A6 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A7 2.28237 -0.00000 0.00000 0.00000 0.00000 2.28238 A8 1.95571 -0.00000 0.00000 -0.00000 -0.00000 1.95571 A9 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A11 2.12562 0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 0.00000 0.00000 0.00000 0.00000 1.92730 A13 2.21085 -0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 -0.00000 0.00000 -0.00000 -0.00000 2.14501 A15 1.93301 -0.00000 0.00000 -0.00000 -0.00000 1.93301 A16 1.88749 0.00000 0.00000 0.00000 0.00000 1.88749 A17 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 0.00000 0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A21 1.96963 0.00000 0.00000 -0.00000 -0.00000 1.96963 A22 2.01142 0.00000 0.00000 -0.00000 -0.00000 2.01142 A23 2.00318 -0.00000 0.00000 0.00000 0.00000 2.00318 A24 2.12862 -0.00000 0.00000 0.00000 0.00000 2.12862 A25 2.10606 0.00000 0.00000 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0.00000 0.00000 3.14116 D97 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 -0.00201 0.00000 0.00000 -0.00000 -0.00000 -0.00201 D101 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D103 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D104 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D105 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D106 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D108 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.798610D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681400 5.296120 7.291152 2 9 0 -1.137509 7.905055 3.756151 3 9 0 3.818406 9.714339 3.895208 4 8 0 3.133390 5.687215 4.876690 5 1 0 3.391138 5.429051 3.965710 6 7 0 5.358828 7.366273 0.981233 7 7 0 4.540792 5.973076 2.545031 8 7 0 5.011670 7.104846 3.122668 9 7 0 2.004565 7.550144 8.468191 10 7 0 -0.402303 9.353932 15.460007 11 6 0 4.769099 6.181542 1.262298 12 6 0 5.489014 7.920797 2.171420 13 6 0 4.924420 7.275508 4.563112 14 6 0 3.515686 7.001714 5.052191 15 6 0 2.372633 8.051838 4.905994 16 6 0 1.032769 7.532458 4.538660 17 6 0 0.076669 8.366385 4.096389 18 6 0 0.271873 9.799020 4.214820 19 6 0 1.548693 10.216427 4.189304 20 6 0 2.586018 9.405636 4.365776 21 6 0 3.013420 7.630596 6.283476 22 6 0 2.262718 6.939579 7.351504 23 6 0 1.047664 5.495990 8.873054 24 6 0 1.313263 6.747709 9.348482 25 6 0 0.937741 7.291088 10.666804 26 6 0 0.270513 6.511176 11.617393 27 6 0 -0.076364 7.036758 12.849116 28 6 0 0.242457 8.363442 13.153797 29 6 0 0.909679 9.151798 12.212967 30 6 0 1.251785 8.616349 10.983058 31 6 0 -0.114433 8.912085 14.430036 32 1 0 4.500523 5.453293 0.510654 33 1 0 5.907877 8.892248 2.387969 34 1 0 0.829464 6.475501 4.642628 35 1 0 -0.577613 10.416268 4.500407 36 1 0 3.614147 8.436780 6.691013 37 1 0 0.524795 4.685878 9.358427 38 1 0 0.017988 5.479813 11.399639 39 1 0 -0.593015 6.424971 13.579480 40 1 0 1.156525 10.180337 12.449739 41 1 0 1.768492 9.220248 10.247955 42 1 0 5.254278 8.281083 4.805014 43 1 0 5.585842 6.551632 5.046381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220059 0.000000 3 F 5.968240 5.277684 0.000000 4 O 2.844443 4.941153 4.201224 0.000000 5 H 3.741583 5.165574 4.307113 0.981309 0.000000 6 N 7.591053 7.084692 4.046920 4.790240 4.065923 7 N 5.582120 6.119025 4.042508 2.738454 1.906829 8 N 5.633688 6.233301 2.971557 2.934997 2.478938 9 N 2.563294 5.674672 5.374564 4.200432 5.166620 10 N 9.356166 11.816092 12.316204 11.745320 12.724534 11 C 6.831173 6.639113 4.507404 3.997966 3.126252 12 C 6.899167 6.813401 2.996526 4.225676 3.718784 13 C 4.677324 6.147723 2.759939 2.414290 2.473307 14 C 3.359554 4.914058 2.964555 1.380167 1.915522 15 C 3.709550 3.696590 2.424018 2.484160 2.966564 16 C 3.605293 2.336933 3.596445 2.816344 3.211619 17 C 4.712557 1.342690 3.982217 4.138884 4.430656 18 C 5.632645 2.404962 3.561913 5.053048 5.374803 19 C 5.817945 3.570118 2.343114 4.847424 5.134546 20 C 5.124869 4.060547 1.354811 3.793060 4.076947 21 C 2.870447 4.867536 3.270140 2.402117 3.218930 22 C 1.744284 5.041849 4.697387 2.907093 3.875387 23 C 1.715803 6.063107 7.088754 4.511955 5.438600 24 C 2.544649 6.214491 6.694389 4.943120 5.918670 25 C 3.990984 7.241597 7.747573 6.396773 7.375026 26 C 4.709917 8.107067 9.081847 7.369671 8.334120 27 C 6.083626 9.195758 10.124779 8.699618 9.670739 28 C 6.771235 9.509478 10.016677 9.166798 10.146221 29 C 6.299688 8.789942 8.829624 8.412442 9.382630 30 C 4.983840 7.644792 7.617792 7.029082 7.998680 31 C 8.201456 10.769986 11.273573 10.593138 11.572497 32 H 7.344883 6.952107 5.484250 4.581052 3.628874 33 H 7.405163 7.244580 2.704346 4.915664 4.562563 34 H 3.021823 2.588136 4.470178 2.446274 2.848763 35 H 6.253584 2.678356 4.492656 6.023045 6.396032 36 H 3.736230 5.610203 3.080651 3.329114 4.064904 37 H 2.446172 6.671720 8.122811 5.281421 6.152205 38 H 4.436253 8.101844 9.417583 7.231708 8.163579 39 H 6.781618 9.949116 11.138479 9.495733 10.454182 40 H 7.123348 9.274587 8.971219 9.024811 9.977323 41 H 4.914167 7.233124 6.693554 6.572347 7.514836 42 H 5.277911 6.488178 2.223443 3.351337 3.508534 43 H 4.675465 6.978531 3.801545 2.605866 2.691610 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206060 6.633507 6.149438 0.000000 10 N 15.709116 14.235905 13.659408 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838406 15.439637 12 C 1.319465 2.198255 1.341084 7.206115 14.606439 13 C 3.609266 2.432314 1.453140 4.883710 12.305940 14 C 4.483612 2.897377 2.443699 3.775356 11.366891 15 C 4.979067 3.820512 3.322885 3.616133 10.990128 16 C 5.603364 4.325790 4.244943 4.047951 11.164812 17 C 6.213342 5.297455 5.185928 4.847234 11.416501 18 C 6.500112 5.970739 5.560310 5.113788 11.274167 19 C 5.738660 5.446312 4.776176 5.062189 11.470790 20 C 4.827277 4.349566 3.566894 4.539906 11.489765 21 C 5.803842 4.365342 3.776257 2.407747 9.942122 22 C 7.095655 5.406101 5.046494 1.298624 8.870134 23 C 9.185038 7.243854 7.167196 2.301982 7.770077 24 C 9.314508 7.569937 7.250277 1.377212 6.861947 25 C 10.647157 8.982335 8.575871 2.457462 5.387564 26 C 11.821592 10.041543 9.746351 3.742173 4.826969 27 C 13.057432 11.341239 10.977090 4.877123 3.506036 28 C 13.241711 11.693394 11.178238 5.071625 2.591408 29 C 12.212079 10.805473 10.180858 4.217513 3.507909 30 C 10.884255 9.434234 8.843478 2.833378 4.829401 31 C 14.601932 13.098177 12.545900 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599359 16.209129 33 H 2.146849 3.227252 2.130206 7.348890 14.522731 34 H 5.891895 4.292587 4.494130 4.143748 11.261364 35 H 7.545090 7.054327 6.641067 5.534042 11.012363 36 H 6.065598 4.910975 4.057117 2.556412 9.688565 37 H 10.036422 8.012957 8.054076 3.344586 7.738186 38 H 11.858604 9.955056 9.802338 4.101968 5.627792 39 H 13.965182 12.178640 11.883587 5.842834 3.485910 40 H 12.534151 11.280849 10.550594 4.846629 3.489212 41 H 10.109395 8.807088 8.109429 2.452047 5.647629 42 H 3.933079 3.308094 2.067046 4.951139 12.111020 43 H 4.152180 2.771932 2.082400 5.052857 12.335088 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075171 3.610759 1.516144 0.000000 15 C 4.745269 4.148120 2.689215 1.559072 0.000000 16 C 5.149726 5.060905 3.900201 2.590421 1.483214 17 C 5.901229 5.761730 4.990845 3.821351 2.454760 18 C 6.482945 5.909464 5.304302 4.364451 2.818432 19 C 5.934532 4.986773 4.492690 3.866266 2.424451 20 C 4.979176 3.930309 3.169307 2.667262 1.473139 21 C 5.513110 4.808512 2.595700 1.470994 1.576550 22 C 6.628347 6.181023 3.869449 2.619280 2.688814 23 C 8.499568 8.397450 6.063952 4.791380 4.901578 24 C 8.811907 8.385896 6.018205 4.834594 4.749601 25 C 10.215435 9.658270 7.290330 6.184934 5.985364 26 C 11.294862 10.883299 8.485631 7.339867 7.199682 27 C 12.588258 12.073448 9.681048 8.584642 8.373837 28 C 12.909644 12.179282 9.843995 8.843322 8.524142 29 C 11.984769 11.104879 8.840752 7.917755 7.532728 30 C 10.620403 9.802187 7.516769 6.550380 6.205295 31 C 14.307133 13.514990 11.199313 10.235783 9.880936 32 H 1.080485 3.134299 4.463470 4.898272 5.531669 33 H 3.148314 1.079842 2.883103 4.049046 4.420938 34 H 5.199400 5.468744 4.173128 2.767749 2.221614 35 H 7.550204 6.961000 6.335667 5.358987 3.802497 36 H 5.990906 4.920172 2.755600 2.180561 2.208128 37 H 9.262744 9.314571 7.004136 5.731683 5.879485 38 H 11.217448 11.002298 8.604400 7.405414 7.370691 39 H 13.435940 13.014316 10.604735 9.483075 9.309733 40 H 12.417725 11.380678 9.210535 8.390054 7.932056 41 H 9.948839 8.986728 6.786702 5.913589 5.501519 42 H 4.146602 2.668469 1.085589 2.172690 2.892513 43 H 3.888871 3.185811 1.093172 2.118527 3.548950 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412704 1.450716 0.000000 19 C 2.755343 2.366040 1.343558 0.000000 20 C 2.439523 2.729367 2.352192 1.328370 0.000000 21 C 2.641399 3.734868 4.061709 3.635588 2.647831 22 C 3.126718 4.172572 4.688139 4.609454 3.885940 23 C 4.788986 5.656724 6.388823 6.668663 6.161771 24 C 4.881484 5.633272 6.062135 6.221298 5.788941 25 C 6.133631 6.713275 6.954221 7.133643 6.847706 26 C 7.192531 7.748863 8.099876 8.398757 8.144041 27 C 8.398783 8.854465 9.072068 9.367147 9.201463 28 C 8.691128 9.058926 9.053566 9.246726 9.154658 29 C 7.844259 8.196927 8.049599 8.119171 8.028259 30 C 6.538582 6.990679 6.940315 6.985950 6.796439 31 C 10.052798 10.349810 10.260922 10.456571 10.431940 32 H 5.707283 6.396411 7.105468 6.703223 5.843655 33 H 5.499198 6.099034 5.993677 4.899055 3.900004 34 H 1.081341 2.107253 3.397014 3.836315 3.427509 35 H 3.303204 2.189369 1.088201 2.158217 3.323864 36 H 3.480508 4.387571 4.376988 3.700242 2.720746 37 H 5.620605 6.437079 7.257058 7.639055 7.172958 38 H 7.232991 7.853229 8.386991 8.761706 8.454708 39 H 9.252358 9.702916 9.991451 10.350722 10.192299 40 H 8.343365 8.615972 8.291073 8.269818 8.245852 41 H 5.998830 6.436855 6.242880 6.143934 5.941611 42 H 4.295640 5.226573 5.241834 4.225638 2.928679 43 H 4.685112 5.877652 6.282937 5.519409 4.196130 21 22 23 24 25 21 C 0.000000 22 C 1.477073 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444234 6.306778 5.214922 4.270555 2.796157 29 C 6.472917 5.509851 4.953685 3.761356 2.419432 30 C 5.114797 4.125740 3.772324 2.483433 1.398198 31 C 8.819985 7.723163 6.625725 5.704826 4.230439 32 H 6.346463 7.349424 9.047308 9.483740 10.918713 33 H 5.014441 6.460401 8.787068 8.611519 9.788007 34 H 2.965854 3.099611 4.347822 4.738483 6.080099 35 H 4.882092 5.318233 6.780170 6.366913 7.077252 36 H 1.084846 2.122315 4.471731 3.899893 4.927745 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853568 2.728393 2.737251 2.159562 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926186 6.141513 5.894713 4.628747 3.402129 41 H 4.449037 3.719562 4.034854 2.670156 2.141784 42 H 2.762323 4.151346 6.480840 6.206926 7.346643 43 H 3.051544 4.062912 6.029334 6.066420 7.330812 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931963 13.254919 13.654638 12.787385 11.411856 33 H 11.073917 12.193833 12.177014 11.026329 9.779104 34 H 6.997217 8.275384 8.737786 8.029883 6.705419 35 H 8.162141 9.020714 8.931281 7.955784 6.972171 36 H 6.257560 7.314517 7.289804 6.190103 4.902515 37 H 2.915356 4.251228 5.292356 5.314224 4.314689 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624325 9.729936 9.737931 8.632001 7.368893 43 H 8.451779 9.652906 9.877480 8.943563 7.634871 31 32 33 34 35 31 C 0.000000 32 H 15.066859 0.000000 33 H 13.464026 4.163096 0.000000 34 H 10.130214 5.620925 6.059244 0.000000 35 H 10.053588 8.144735 6.989035 4.186853 0.000000 36 H 8.603528 6.919804 4.897431 3.974538 5.127181 37 H 6.632545 9.730284 9.760041 5.053151 7.592960 38 H 4.580539 11.775560 11.293613 6.878014 8.504277 39 H 2.671745 14.059961 13.175696 9.049493 9.917674 40 H 2.673083 13.269100 11.201506 8.647760 8.139704 41 H 4.596757 10.792078 8.889402 6.311505 6.322103 42 H 11.039125 5.196736 2.577367 4.781786 6.217939 43 H 11.230221 4.791355 3.556591 4.774091 7.295319 36 37 38 39 40 36 H 0.000000 37 H 5.543325 0.000000 38 H 6.621719 2.248051 0.000000 39 H 8.318568 4.700132 2.453234 0.000000 40 H 6.499448 6.335959 4.949131 4.294179 0.000000 41 H 4.083148 4.785243 4.287364 4.948672 2.478736 42 H 2.504249 7.485124 8.874397 10.706411 8.879221 43 H 3.185307 6.905721 8.515497 10.536039 9.359277 41 42 43 41 H 0.000000 42 H 6.531335 0.000000 43 H 6.982123 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185753 0.0636833 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3581565630 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000016 0.000002 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2123. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1777 1281. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 324. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1940 31. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000793 0.000000069 -0.000000230 2 9 0.000000320 0.000001396 -0.000000216 3 9 0.000001027 -0.000000340 0.000000232 4 8 -0.000000402 -0.000000093 -0.000000172 5 1 -0.000000513 -0.000000113 -0.000000078 6 7 0.000000639 -0.000000618 0.000000349 7 7 -0.000000454 -0.000000348 -0.000000114 8 7 0.000000339 -0.000000636 0.000000149 9 7 -0.000000183 -0.000000127 0.000000008 10 7 -0.000000022 -0.000000065 -0.000000109 11 6 -0.000000123 -0.000000478 0.000000038 12 6 0.000000465 -0.000000376 0.000000309 13 6 -0.000000129 -0.000000603 0.000000272 14 6 -0.000000180 -0.000000015 0.000000210 15 6 0.000000405 -0.000000227 0.000000051 16 6 -0.000000021 0.000000724 -0.000000281 17 6 0.000000778 0.000000856 -0.000000102 18 6 0.000000934 0.000001086 0.000000153 19 6 0.000000611 0.000000457 0.000000234 20 6 0.000001094 0.000000055 0.000000325 21 6 0.000000206 -0.000000225 0.000000143 22 6 -0.000000396 -0.000000020 -0.000000130 23 6 -0.000000897 0.000000241 -0.000000328 24 6 -0.000000403 0.000000073 -0.000000123 25 6 -0.000000435 0.000000078 -0.000000147 26 6 -0.000000694 0.000000174 -0.000000286 27 6 -0.000000686 0.000000162 -0.000000230 28 6 -0.000000220 -0.000000007 -0.000000087 29 6 0.000000130 -0.000000075 0.000000039 30 6 -0.000000047 -0.000000124 0.000000001 31 6 -0.000000262 0.000000158 0.000000037 32 1 -0.000000157 -0.000000176 -0.000000021 33 1 0.000000842 -0.000000856 0.000000440 34 1 -0.000000144 0.000000700 -0.000000282 35 1 0.000001221 0.000001082 0.000000071 36 1 0.000000325 -0.000000497 0.000000216 37 1 -0.000001148 0.000000291 -0.000000402 38 1 -0.000001079 0.000000276 -0.000000378 39 1 -0.000000935 0.000000272 -0.000000332 40 1 0.000000447 -0.000000218 0.000000193 41 1 0.000000304 -0.000000203 0.000000150 42 1 0.000000434 -0.000000761 0.000000333 43 1 -0.000000199 -0.000000948 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001396 RMS 0.000000469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000494 RMS 0.000000087 Search for a local minimum. Step number 153 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 6.32D-11 DEPred=-3.80D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21065 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.27499883D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47980 0.52020 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 -0.00000 0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 0.00000 -0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 -0.00000 0.00000 2.74604 R13 2.45404 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0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D110 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 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 0.000016 0.000004 NO Predicted change in Energy=-3.044768D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681386 5.296126 7.291147 2 9 0 -1.137520 7.905044 3.756149 3 9 0 3.818387 9.714337 3.895181 4 8 0 3.133391 5.687217 4.876691 5 1 0 3.391140 5.429053 3.965711 6 7 0 5.358864 7.366264 0.981242 7 7 0 4.540795 5.973082 2.545036 8 7 0 5.011676 7.104851 3.122673 9 7 0 2.004555 7.550148 8.468187 10 7 0 -0.402275 9.353925 15.460019 11 6 0 4.769119 6.181539 1.262305 12 6 0 5.489039 7.920792 2.171427 13 6 0 4.924415 7.275519 4.563116 14 6 0 3.515680 7.001719 5.052189 15 6 0 2.372624 8.051835 4.905985 16 6 0 1.032762 7.532451 4.538649 17 6 0 0.076658 8.366377 4.096386 18 6 0 0.271857 9.799013 4.214825 19 6 0 1.548676 10.216421 4.189303 20 6 0 2.586005 9.405634 4.365765 21 6 0 3.013408 7.630602 6.283471 22 6 0 2.262705 6.939584 7.351498 23 6 0 1.047653 5.495995 8.873049 24 6 0 1.313255 6.747713 9.348478 25 6 0 0.937738 7.291091 10.666803 26 6 0 0.270500 6.511182 11.617387 27 6 0 -0.076369 7.036761 12.849114 28 6 0 0.242470 8.363440 13.153802 29 6 0 0.909701 9.151793 12.212976 30 6 0 1.251799 8.616346 10.983064 31 6 0 -0.114413 8.912080 14.430045 32 1 0 4.500547 5.453289 0.510661 33 1 0 5.907909 8.892241 2.387977 34 1 0 0.829462 6.475493 4.642610 35 1 0 -0.577629 10.416256 4.500421 36 1 0 3.614130 8.436789 6.691009 37 1 0 0.524786 4.685882 9.358424 38 1 0 0.017961 5.479824 11.399628 39 1 0 -0.593029 6.424978 13.579475 40 1 0 1.156561 10.180326 12.449754 41 1 0 1.768514 9.220241 10.247964 42 1 0 5.254266 8.281097 4.805015 43 1 0 5.585839 6.551649 5.046392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220047 0.000000 3 F 5.968244 5.277678 0.000000 4 O 2.844445 4.941159 4.201223 0.000000 5 H 3.741584 5.165579 4.307107 0.981309 0.000000 6 N 7.591061 7.084730 4.046920 4.790245 4.065928 7 N 5.582119 6.119030 4.042494 2.738452 1.906827 8 N 5.633691 6.233314 2.971553 2.934998 2.478940 9 N 2.563294 5.674671 5.374577 4.200432 5.166619 10 N 9.356166 11.816109 12.316223 11.745319 12.724533 11 C 6.831177 6.639135 4.507394 3.997968 3.126254 12 C 6.899175 6.813433 2.996533 4.225682 3.718789 13 C 4.677326 6.147728 2.759940 2.414290 2.473309 14 C 3.359555 4.914061 2.964557 1.380167 1.915522 15 C 3.709547 3.696591 2.424018 2.484159 2.966559 16 C 3.605288 2.336933 3.596441 2.816346 3.211617 17 C 4.712546 1.342690 3.982213 4.138888 4.430659 18 C 5.632630 2.404962 3.561912 5.053050 5.374805 19 C 5.817933 3.570116 2.343114 4.847423 5.134545 20 C 5.124866 4.060547 1.354811 3.793060 4.076945 21 C 2.870447 4.867533 3.270149 2.402118 3.218930 22 C 1.744284 5.041843 4.697396 2.907093 3.875387 23 C 1.715803 6.063099 7.088762 4.511956 5.438601 24 C 2.544649 6.214488 6.694401 4.943120 5.918670 25 C 3.990984 7.241600 7.747588 6.396773 7.375026 26 C 4.709917 8.107061 9.081860 7.369671 8.334120 27 C 6.083626 9.195758 10.124793 8.699618 9.670739 28 C 6.771235 9.509489 10.016695 9.166797 10.146220 29 C 6.299688 8.789961 8.829644 8.412441 9.382628 30 C 4.983840 7.644809 7.617811 7.029081 7.998679 31 C 8.201456 10.770001 11.273592 10.593137 11.572496 32 H 7.344886 6.952129 5.484237 4.581054 3.628876 33 H 7.405174 7.244620 2.704368 4.915671 4.562569 34 H 3.021825 2.588137 4.470172 2.446275 2.848758 35 H 6.253562 2.678358 4.492657 6.023045 6.396033 36 H 3.736231 5.610199 3.080666 3.329115 4.064904 37 H 2.446172 6.671712 8.122819 5.281422 6.152206 38 H 4.436254 8.101827 9.417593 7.231710 8.163580 39 H 6.781618 9.949111 11.138492 9.495733 10.454182 40 H 7.123348 9.274615 8.971242 9.024809 9.977321 41 H 4.914167 7.233149 6.693575 6.572345 7.514834 42 H 5.277914 6.488178 2.223448 3.351337 3.508536 43 H 4.675470 6.978536 3.801548 2.605867 2.691616 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206068 6.633504 6.149437 0.000000 10 N 15.709122 14.235900 13.659403 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838408 15.439639 12 C 1.319465 2.198255 1.341084 7.206122 14.606441 13 C 3.609266 2.432315 1.453140 4.883706 12.305930 14 C 4.483618 2.897374 2.443700 3.775356 11.366889 15 C 4.979080 3.820505 3.322886 3.616137 10.990139 16 C 5.603385 4.325785 4.244948 4.047958 11.164830 17 C 6.213376 5.297458 5.185939 4.847232 11.416514 18 C 6.500151 5.970743 5.560322 5.113778 11.274172 19 C 5.738692 5.446312 4.776184 5.062181 11.470795 20 C 4.827294 4.349560 3.566897 4.539910 11.489777 21 C 5.803850 4.365339 3.776258 2.407746 9.942121 22 C 7.095662 5.406099 5.046495 1.298624 8.870134 23 C 9.185046 7.243853 7.167197 2.301982 7.770077 24 C 9.314516 7.569934 7.250277 1.377212 6.861947 25 C 10.647164 8.982331 8.575870 2.457462 5.387564 26 C 11.821599 10.041541 9.746351 3.742173 4.826969 27 C 13.057439 11.341236 10.977089 4.877123 3.506036 28 C 13.241717 11.693389 11.178234 5.071625 2.591408 29 C 12.212085 10.805467 10.180853 4.217513 3.507910 30 C 10.884261 9.434228 8.843474 2.833377 4.829401 31 C 14.601938 13.098172 12.545896 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599361 16.209131 33 H 2.146849 3.227252 2.130206 7.348900 14.522736 34 H 5.891907 4.292577 4.494130 4.143762 11.261390 35 H 7.545132 7.054332 6.641078 5.534024 11.012361 36 H 6.065605 4.910973 4.057118 2.556409 9.688560 37 H 10.036430 8.012956 8.054078 3.344586 7.738187 38 H 11.858611 9.955056 9.802340 4.101968 5.627791 39 H 13.965190 12.178637 11.883587 5.842834 3.485909 40 H 12.534156 11.280842 10.550587 4.846629 3.489213 41 H 10.109401 8.807082 8.109423 2.452047 5.647630 42 H 3.933078 3.308094 2.067046 4.951135 12.111009 43 H 4.152175 2.771938 2.082400 5.052849 12.335068 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075172 3.610766 1.516144 0.000000 15 C 4.745271 4.148134 2.689212 1.559069 0.000000 16 C 5.149734 5.060924 3.900202 2.590422 1.483215 17 C 5.901248 5.761760 4.990848 3.821351 2.454760 18 C 6.482967 5.909499 5.304303 4.364450 2.818431 19 C 5.934547 4.986802 4.492689 3.866263 2.424449 20 C 4.979181 3.930328 3.169306 2.667261 1.473139 21 C 5.513113 4.808520 2.595699 1.470995 1.576550 22 C 6.628350 6.181031 3.869448 2.619280 2.688814 23 C 8.499571 8.397457 6.063952 4.791381 4.901579 24 C 8.811910 8.385902 6.018202 4.834594 4.749605 25 C 10.215438 9.658275 7.290325 6.184934 5.985370 26 C 11.294865 10.883305 8.485628 7.339867 7.199685 27 C 12.588261 12.073453 9.681044 8.584642 8.373843 28 C 12.909646 12.179285 9.843987 8.843321 8.524151 29 C 11.984770 11.104882 8.840740 7.917753 7.532740 30 C 10.620404 9.802191 7.516759 6.550378 6.205306 31 C 14.307135 13.514993 11.199304 10.235782 9.880946 32 H 1.080485 3.134299 4.463471 4.898273 5.531670 33 H 3.148315 1.079842 2.883102 4.049056 4.420959 34 H 5.199401 5.468756 4.173128 2.767749 2.221615 35 H 7.550228 6.961036 6.335666 5.358983 3.802495 36 H 5.990908 4.920178 2.755599 2.180561 2.208130 37 H 9.262748 9.314578 7.004137 5.731684 5.879486 38 H 11.217452 11.002305 8.604401 7.405416 7.370691 39 H 13.435943 13.014321 10.604732 9.483075 9.309737 40 H 12.417725 11.380680 9.210521 8.390051 7.932071 41 H 9.948840 8.986730 6.786689 5.913586 5.501533 42 H 4.146602 2.668468 1.085590 2.172690 2.892510 43 H 3.888872 3.185804 1.093172 2.118526 3.548947 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450716 0.000000 19 C 2.755341 2.366038 1.343558 0.000000 20 C 2.439522 2.729367 2.352193 1.328370 0.000000 21 C 2.641400 3.734864 4.061700 3.635580 2.647831 22 C 3.126719 4.172565 4.688127 4.609444 3.885940 23 C 4.788987 5.656716 6.388809 6.668652 6.161771 24 C 4.881490 5.633269 6.062124 6.221290 5.788944 25 C 6.133641 6.713276 6.954214 7.133639 6.847712 26 C 7.192536 7.748857 8.099862 8.398748 8.144044 27 C 8.398792 8.854464 9.072058 9.367140 9.201467 28 C 8.691143 9.058935 9.053566 9.246727 9.154667 29 C 7.844278 8.196943 8.049606 8.119177 8.028272 30 C 6.538600 6.990692 6.940321 6.985955 6.796450 31 C 10.052815 10.349821 10.260924 10.456574 10.431950 32 H 5.707288 6.396429 7.105489 6.703237 5.843657 33 H 5.499225 6.099072 5.993721 4.899096 3.900033 34 H 1.081341 2.107253 3.397015 3.836313 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323864 36 H 3.480508 4.387566 4.376977 3.700233 2.720746 37 H 5.620606 6.437072 7.257044 7.639045 7.172958 38 H 7.232989 7.853214 8.386969 8.761691 8.454707 39 H 9.252363 9.702911 9.991437 10.350713 10.192302 40 H 8.343390 8.615995 8.291089 8.269831 8.245868 41 H 5.998854 6.436876 6.242894 6.143946 5.941627 42 H 4.295639 5.226572 5.241831 4.225633 2.928675 43 H 4.685113 5.877655 6.282936 5.519406 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114796 4.125740 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704826 4.230439 32 H 6.346464 7.349426 9.047311 9.483743 10.918715 33 H 5.014453 6.460412 8.787077 8.611529 9.788015 34 H 2.965859 3.099619 4.347832 4.738497 6.080117 35 H 4.882078 5.318213 6.780147 6.366892 7.077236 36 H 1.084846 2.122314 4.471730 3.899891 4.927742 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853569 2.728393 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719561 4.034854 2.670156 2.141784 42 H 2.762322 4.151346 6.480840 6.206923 7.346638 43 H 3.051542 4.062909 6.029332 6.066413 7.330801 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931966 13.254922 13.654641 12.787388 11.411859 33 H 11.073926 12.193841 12.177020 11.026334 9.779110 34 H 6.997231 8.275401 8.737809 8.029910 6.705444 35 H 8.162116 9.020694 8.931273 7.955786 6.972170 36 H 6.257558 7.314514 7.289799 6.190096 4.902508 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624323 9.729931 9.737922 8.631989 7.368882 43 H 8.451772 9.652896 9.877464 8.943542 7.634851 31 32 33 34 35 31 C 0.000000 32 H 15.066862 0.000000 33 H 13.464031 4.163097 0.000000 34 H 10.130239 5.620922 6.059262 0.000000 35 H 10.053584 8.144759 6.989081 4.186854 0.000000 36 H 8.603523 6.919805 4.897442 3.974543 5.127164 37 H 6.632546 9.730287 9.760050 5.053161 7.592937 38 H 4.580539 11.775563 11.293623 6.878022 8.504243 39 H 2.671745 14.059964 13.175705 9.049508 9.917649 40 H 2.673083 13.269102 11.201510 8.647791 8.139716 41 H 4.596757 10.792080 8.889407 6.311534 6.322111 42 H 11.039114 5.196736 2.577366 4.781785 6.217932 43 H 11.230202 4.791358 3.556580 4.774093 7.295315 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621719 2.248050 0.000000 39 H 8.318565 4.700132 2.453234 0.000000 40 H 6.499440 6.335959 4.949131 4.294179 0.000000 41 H 4.083139 4.785243 4.287364 4.948672 2.478736 42 H 2.504248 7.485124 8.874398 10.706408 8.879206 43 H 3.185303 6.905720 8.515497 10.536032 9.359251 41 42 43 41 H 0.000000 42 H 6.531320 0.000000 43 H 6.982099 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185745 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3576814799 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000001 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2325 1566. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2101. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1851 682. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000788 0.000000137 -0.000000278 2 9 0.000000380 0.000001418 -0.000000233 3 9 0.000000853 -0.000000275 0.000000353 4 8 -0.000000499 -0.000000173 -0.000000053 5 1 -0.000000468 -0.000000103 -0.000000137 6 7 0.000000387 -0.000000540 0.000000260 7 7 -0.000000205 -0.000000387 0.000000026 8 7 0.000000144 -0.000000630 0.000000227 9 7 -0.000000150 -0.000000105 -0.000000045 10 7 -0.000000100 0.000000025 -0.000000036 11 6 0.000000033 -0.000000232 0.000000060 12 6 0.000000490 -0.000000649 0.000000217 13 6 0.000000123 -0.000000693 0.000000181 14 6 -0.000000036 -0.000000284 0.000000063 15 6 0.000000288 0.000000177 0.000000021 16 6 0.000000142 0.000000622 -0.000000115 17 6 0.000000456 0.000000946 -0.000000072 18 6 0.000000884 0.000000847 0.000000055 19 6 0.000001188 0.000000489 0.000000232 20 6 0.000000926 0.000000126 0.000000171 21 6 0.000000063 -0.000000214 0.000000155 22 6 -0.000000259 -0.000000082 -0.000000059 23 6 -0.000000860 0.000000175 -0.000000291 24 6 -0.000000462 0.000000061 -0.000000155 25 6 -0.000000411 0.000000046 -0.000000124 26 6 -0.000000740 0.000000177 -0.000000241 27 6 -0.000000654 0.000000169 -0.000000242 28 6 -0.000000239 0.000000029 -0.000000087 29 6 0.000000084 -0.000000107 0.000000047 30 6 0.000000002 -0.000000078 0.000000028 31 6 -0.000000171 0.000000025 -0.000000061 32 1 -0.000000191 -0.000000147 -0.000000003 33 1 0.000000813 -0.000000807 0.000000430 34 1 -0.000000183 0.000000643 -0.000000214 35 1 0.000001120 0.000001166 0.000000055 36 1 0.000000304 -0.000000465 0.000000192 37 1 -0.000001166 0.000000304 -0.000000415 38 1 -0.000001061 0.000000276 -0.000000376 39 1 -0.000000923 0.000000271 -0.000000336 40 1 0.000000414 -0.000000201 0.000000170 41 1 0.000000271 -0.000000191 0.000000129 42 1 0.000000407 -0.000000811 0.000000322 43 1 -0.000000208 -0.000000957 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001418 RMS 0.000000455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000019 Search for a local minimum. Step number 154 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -5.96D-11 DEPred=-3.04D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.89689468D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 -0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R20 2.06580 -0.00000 0.00000 -0.00000 -0.00000 2.06580 R21 2.94621 0.00000 0.00000 -0.00000 -0.00000 2.94621 R22 2.77978 0.00000 0.00000 0.00000 0.00000 2.77978 R23 2.80287 0.00000 0.00000 0.00000 0.00000 2.80287 R24 2.78383 0.00000 0.00000 0.00000 0.00000 2.78383 R25 2.97925 0.00000 0.00000 -0.00000 -0.00000 2.97925 R26 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74146 0.00000 0.00000 0.00000 0.00000 2.74146 R29 2.53896 0.00000 0.00000 -0.00000 -0.00000 2.53896 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51026 -0.00000 0.00000 -0.00000 -0.00000 2.51026 R32 2.79126 -0.00000 0.00000 -0.00000 -0.00000 2.79126 R33 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R34 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78647 0.00000 0.00000 -0.00000 -0.00000 2.78647 R37 2.64364 0.00000 0.00000 0.00000 0.00000 2.64364 R38 2.64221 0.00000 0.00000 0.00000 0.00000 2.64221 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R41 2.64195 -0.00000 0.00000 0.00000 0.00000 2.64195 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R44 2.71040 -0.00000 0.00000 0.00000 0.00000 2.71040 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R47 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A1 1.55224 -0.00000 0.00000 -0.00000 -0.00000 1.55224 A2 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A3 1.79634 -0.00000 0.00000 -0.00000 -0.00000 1.79634 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.90655 -0.00000 0.00000 -0.00000 -0.00000 1.90655 A6 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A7 2.28238 0.00000 0.00000 -0.00000 -0.00000 2.28238 A8 1.95571 -0.00000 0.00000 -0.00000 -0.00000 1.95571 A9 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A11 2.12562 -0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 0.00000 0.00000 0.00000 0.00000 1.92730 A13 2.21085 -0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 -0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 -0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 -0.00000 0.00000 -0.00000 -0.00000 1.95813 A19 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 -0.00000 0.00000 0.00000 0.00000 1.96963 A22 2.01142 -0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 -0.00000 0.00000 -0.00000 -0.00000 2.00318 A24 2.12862 0.00000 0.00000 0.00000 0.00000 2.12862 A25 2.10606 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.465854D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681383 5.296128 7.291145 2 9 0 -1.137521 7.905054 3.756153 3 9 0 3.818389 9.714335 3.895177 4 8 0 3.133388 5.687217 4.876690 5 1 0 3.391135 5.429054 3.965709 6 7 0 5.358871 7.366259 0.981243 7 7 0 4.540790 5.973081 2.545034 8 7 0 5.011676 7.104847 3.122674 9 7 0 2.004554 7.550148 8.468186 10 7 0 -0.402276 9.353923 15.460019 11 6 0 4.769119 6.181538 1.262304 12 6 0 5.489047 7.920786 2.171429 13 6 0 4.924415 7.275515 4.563116 14 6 0 3.515679 7.001718 5.052189 15 6 0 2.372625 8.051837 4.905984 16 6 0 1.032761 7.532455 4.538649 17 6 0 0.076658 8.366383 4.096389 18 6 0 0.271860 9.799019 4.214829 19 6 0 1.548680 10.216424 4.189306 20 6 0 2.586008 9.405635 4.365764 21 6 0 3.013408 7.630601 6.283470 22 6 0 2.262703 6.939584 7.351497 23 6 0 1.047650 5.495996 8.873047 24 6 0 1.313253 6.747713 9.348477 25 6 0 0.937737 7.291091 10.666802 26 6 0 0.270515 6.511176 11.617393 27 6 0 -0.076354 7.036755 12.849119 28 6 0 0.242469 8.363439 13.153802 29 6 0 0.909685 9.151797 12.212969 30 6 0 1.251782 8.616351 10.983057 31 6 0 -0.114414 8.912079 14.430044 32 1 0 4.500544 5.453290 0.510659 33 1 0 5.907923 8.892232 2.387980 34 1 0 0.829460 6.475497 4.642609 35 1 0 -0.577624 10.416264 4.500427 36 1 0 3.614131 8.436787 6.691009 37 1 0 0.524781 4.685884 9.358421 38 1 0 0.017990 5.479813 11.399639 39 1 0 -0.593001 6.424967 13.579486 40 1 0 1.156532 10.180335 12.449743 41 1 0 1.768486 9.220251 10.247952 42 1 0 5.254267 8.281094 4.805015 43 1 0 5.585837 6.551645 5.046393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220046 0.000000 3 F 5.968245 5.277677 0.000000 4 O 2.844444 4.941161 4.201223 0.000000 5 H 3.741583 5.165580 4.307105 0.981309 0.000000 6 N 7.591062 7.084740 4.046919 4.790247 4.065930 7 N 5.582118 6.119031 4.042490 2.738452 1.906827 8 N 5.633691 6.233318 2.971552 2.934999 2.478941 9 N 2.563294 5.674667 5.374580 4.200431 5.166619 10 N 9.356166 11.816103 12.316229 11.745319 12.724533 11 C 6.831177 6.639141 4.507390 3.997969 3.126255 12 C 6.899176 6.813443 2.996535 4.225684 3.718791 13 C 4.677325 6.147729 2.759941 2.414291 2.473310 14 C 3.359554 4.914061 2.964557 1.380167 1.915521 15 C 3.709547 3.696591 2.424019 2.484159 2.966558 16 C 3.605288 2.336933 3.596440 2.816347 3.211617 17 C 4.712545 1.342690 3.982212 4.138889 4.430659 18 C 5.632629 2.404962 3.561912 5.053051 5.374805 19 C 5.817932 3.570116 2.343114 4.847424 5.134545 20 C 5.124866 4.060547 1.354810 3.793060 4.076944 21 C 2.870447 4.867532 3.270151 2.402118 3.218929 22 C 1.744284 5.041841 4.697398 2.907092 3.875387 23 C 1.715803 6.063097 7.088764 4.511955 5.438600 24 C 2.544649 6.214485 6.694403 4.943119 5.918669 25 C 3.990984 7.241596 7.747592 6.396772 7.375025 26 C 4.709917 8.107069 9.081865 7.369669 8.334118 27 C 6.083626 9.195763 10.124799 8.699617 9.670738 28 C 6.771235 9.509484 10.016699 9.166796 10.146219 29 C 6.299688 8.789946 8.829648 8.412441 9.382628 30 C 4.983840 7.644793 7.617814 7.029081 7.998679 31 C 8.201456 10.769995 11.273597 10.593136 11.572495 32 H 7.344886 6.952133 5.484232 4.581055 3.628876 33 H 7.405176 7.244632 2.704375 4.915673 4.562571 34 H 3.021825 2.588137 4.470171 2.446276 2.848757 35 H 6.253561 2.678359 4.492657 6.023045 6.396033 36 H 3.736231 5.610198 3.080670 3.329115 4.064904 37 H 2.446172 6.671710 8.122820 5.281421 6.152205 38 H 4.436253 8.101844 9.417598 7.231707 8.163577 39 H 6.781618 9.949122 11.138498 9.495731 10.454180 40 H 7.123348 9.274593 8.971245 9.024810 9.977322 41 H 4.914167 7.233124 6.693577 6.572347 7.514835 42 H 5.277913 6.488179 2.223450 3.351337 3.508536 43 H 4.675468 6.978538 3.801549 2.605867 2.691618 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206069 6.633503 6.149437 0.000000 10 N 15.709124 14.235899 13.659404 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838409 15.439639 12 C 1.319465 2.198255 1.341084 7.206124 14.606444 13 C 3.609266 2.432315 1.453140 4.883706 12.305930 14 C 4.483620 2.897373 2.443700 3.775356 11.366889 15 C 4.979084 3.820503 3.322887 3.616137 10.990139 16 C 5.603391 4.325785 4.244950 4.047956 11.164828 17 C 6.213385 5.297459 5.185942 4.847229 11.416510 18 C 6.500160 5.970743 5.560326 5.113775 11.274168 19 C 5.738698 5.446311 4.776186 5.062179 11.470794 20 C 4.827298 4.349557 3.566898 4.539910 11.489779 21 C 5.803851 4.365338 3.776259 2.407746 9.942122 22 C 7.095664 5.406098 5.046495 1.298624 8.870134 23 C 9.185047 7.243851 7.167196 2.301982 7.770076 24 C 9.314517 7.569933 7.250276 1.377211 6.861947 25 C 10.647165 8.982330 8.575870 2.457462 5.387564 26 C 11.821600 10.041538 9.746349 3.742173 4.826969 27 C 13.057440 11.341234 10.977087 4.877123 3.506036 28 C 13.241719 11.693388 11.178234 5.071625 2.591408 29 C 12.212088 10.805467 10.180855 4.217513 3.507910 30 C 10.884264 9.434229 8.843476 2.833378 4.829401 31 C 14.601941 13.098171 12.545896 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599361 16.209131 33 H 2.146849 3.227252 2.130206 7.348903 14.522740 34 H 5.891912 4.292577 4.494132 4.143761 11.261388 35 H 7.545141 7.054332 6.641081 5.534020 11.012356 36 H 6.065606 4.910972 4.057119 2.556409 9.688561 37 H 10.036431 8.012954 8.054077 3.344586 7.738186 38 H 11.858611 9.955052 9.802336 4.101968 5.627792 39 H 13.965190 12.178634 11.883584 5.842834 3.485909 40 H 12.534160 11.280844 10.550591 4.846629 3.489213 41 H 10.109404 8.807084 8.109427 2.452048 5.647629 42 H 3.933078 3.308094 2.067046 4.951135 12.111009 43 H 4.152175 2.771941 2.082400 5.052848 12.335067 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075173 3.610768 1.516144 0.000000 15 C 4.745272 4.148138 2.689212 1.559069 0.000000 16 C 5.149736 5.060930 3.900203 2.590422 1.483215 17 C 5.901252 5.761769 4.990849 3.821352 2.454760 18 C 6.482971 5.909508 5.304304 4.364450 2.818431 19 C 5.934549 4.986810 4.492690 3.866263 2.424449 20 C 4.979180 3.930333 3.169306 2.667261 1.473139 21 C 5.513113 4.808522 2.595699 1.470995 1.576550 22 C 6.628350 6.181032 3.869448 2.619280 2.688814 23 C 8.499571 8.397458 6.063951 4.791381 4.901579 24 C 8.811910 8.385904 6.018201 4.834593 4.749606 25 C 10.215438 9.658277 7.290324 6.184934 5.985371 26 C 11.294865 10.883305 8.485624 7.339866 7.199689 27 C 12.588260 12.073454 9.681041 8.584641 8.373846 28 C 12.909646 12.179288 9.843987 8.843321 8.524152 29 C 11.984771 11.104886 8.840743 7.917754 7.532738 30 C 10.620405 9.802195 7.516762 6.550379 6.205303 31 C 14.307136 13.514995 11.199304 10.235782 9.880946 32 H 1.080485 3.134299 4.463471 4.898273 5.531669 33 H 3.148315 1.079842 2.883102 4.049059 4.420966 34 H 5.199403 5.468761 4.173129 2.767750 2.221615 35 H 7.550232 6.961044 6.335666 5.358983 3.802495 36 H 5.990908 4.920180 2.755598 2.180561 2.208130 37 H 9.262747 9.314579 7.004135 5.731683 5.879486 38 H 11.217451 11.002303 8.604394 7.405413 7.370696 39 H 13.435943 13.014321 10.604727 9.483074 9.309741 40 H 12.417727 11.380685 9.210526 8.390053 7.932067 41 H 9.948841 8.986735 6.786696 5.913589 5.501527 42 H 4.146602 2.668468 1.085590 2.172690 2.892510 43 H 3.888874 3.185802 1.093172 2.118526 3.548947 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450716 0.000000 19 C 2.755341 2.366038 1.343558 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734863 4.061698 3.635578 2.647831 22 C 3.126718 4.172563 4.688124 4.609443 3.885940 23 C 4.788987 5.656715 6.388808 6.668651 6.161771 24 C 4.881490 5.633267 6.062121 6.221289 5.788945 25 C 6.133640 6.713273 6.954211 7.133638 6.847713 26 C 7.192541 7.748863 8.099869 8.398753 8.144048 27 C 8.398796 8.854469 9.072063 9.367145 9.201472 28 C 8.691142 9.058931 9.053562 9.246725 9.154669 29 C 7.844272 8.196931 8.049594 8.119170 8.028270 30 C 6.538593 6.990680 6.940307 6.985946 6.796447 31 C 10.052814 10.349818 10.260921 10.456573 10.431952 32 H 5.707289 6.396431 7.105491 6.703237 5.843655 33 H 5.499234 6.099084 5.993733 4.899108 3.900042 34 H 1.081341 2.107253 3.397015 3.836313 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387565 4.376976 3.700231 2.720747 37 H 5.620606 6.437070 7.257042 7.639044 7.172958 38 H 7.232999 7.853228 8.386983 8.761701 8.454714 39 H 9.252370 9.702921 9.991447 10.350721 10.192308 40 H 8.343380 8.615978 8.291070 8.269819 8.245864 41 H 5.998840 6.436855 6.242871 6.143930 5.941620 42 H 4.295640 5.226572 5.241831 4.225633 2.928675 43 H 4.685114 5.877656 6.282936 5.519406 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472916 5.509851 4.953685 3.761356 2.419432 30 C 5.114796 4.125741 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704826 4.230439 32 H 6.346464 7.349426 9.047311 9.483743 10.918715 33 H 5.014456 6.460415 8.787079 8.611531 9.788018 34 H 2.965859 3.099619 4.347831 4.738497 6.080116 35 H 4.882076 5.318211 6.780145 6.366889 7.077232 36 H 1.084846 2.122314 4.471730 3.899891 4.927742 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306631 4.853568 2.728393 2.737251 2.159562 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926185 6.141513 5.894713 4.628747 3.402129 41 H 4.449037 3.719562 4.034854 2.670156 2.141784 42 H 2.762321 4.151345 6.480839 6.206923 7.346637 43 H 3.051541 4.062908 6.029330 6.066411 7.330799 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931966 13.254922 13.654641 12.787388 11.411859 33 H 11.073927 12.193843 12.177024 11.026340 9.779116 34 H 6.997235 8.275404 8.737808 8.029905 6.705437 35 H 8.162124 9.020700 8.931268 7.955770 6.972153 36 H 6.257556 7.314513 7.289800 6.190098 4.902511 37 H 2.915356 4.251227 5.292355 5.314224 4.314689 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624319 9.729929 9.737923 8.631993 7.368886 43 H 8.451765 9.652890 9.877462 8.943546 7.634856 31 32 33 34 35 31 C 0.000000 32 H 15.066862 0.000000 33 H 13.464035 4.163096 0.000000 34 H 10.130237 5.620923 6.059269 0.000000 35 H 10.053578 8.144762 6.989093 4.186854 0.000000 36 H 8.603524 6.919805 4.897445 3.974543 5.127162 37 H 6.632545 9.730287 9.760052 5.053160 7.592935 38 H 4.580539 11.775562 11.293622 6.878032 8.504260 39 H 2.671745 14.059964 13.175705 9.049514 9.917661 40 H 2.673083 13.269102 11.201517 8.647782 8.139692 41 H 4.596757 10.792081 8.889415 6.311522 6.322083 42 H 11.039115 5.196736 2.577366 4.781785 6.217932 43 H 11.230201 4.791359 3.556577 4.774093 7.295315 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621716 2.248051 0.000000 39 H 8.318564 4.700132 2.453234 0.000000 40 H 6.499444 6.335959 4.949131 4.294179 0.000000 41 H 4.083144 4.785243 4.287364 4.948672 2.478736 42 H 2.504248 7.485123 8.874392 10.706404 8.879212 43 H 3.185302 6.905718 8.515485 10.536022 9.359259 41 42 43 41 H 0.000000 42 H 6.531328 0.000000 43 H 6.982109 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185745 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3576521077 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000011 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1468. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3264 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1468. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2238 2146. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 3 cycles NFock= 3 Conv=0.50D-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 -0.000000800 0.000000106 -0.000000226 2 9 0.000000373 0.000001409 -0.000000240 3 9 0.000001055 -0.000000250 0.000000316 4 8 -0.000000450 -0.000000103 -0.000000158 5 1 -0.000000484 -0.000000140 -0.000000101 6 7 0.000000433 -0.000000472 0.000000273 7 7 -0.000000198 -0.000000402 -0.000000008 8 7 0.000000179 -0.000000529 0.000000214 9 7 -0.000000127 -0.000000102 -0.000000023 10 7 -0.000000123 0.000000058 0.000000073 11 6 -0.000000035 -0.000000390 0.000000098 12 6 0.000000476 -0.000000601 0.000000260 13 6 0.000000022 -0.000000708 0.000000202 14 6 -0.000000089 -0.000000153 0.000000080 15 6 0.000000350 -0.000000019 0.000000028 16 6 0.000000162 0.000000630 -0.000000095 17 6 0.000000507 0.000000979 -0.000000094 18 6 0.000000979 0.000000909 0.000000082 19 6 0.000000958 0.000000507 0.000000187 20 6 0.000000774 0.000000057 0.000000271 21 6 0.000000099 -0.000000230 0.000000050 22 6 -0.000000254 -0.000000045 -0.000000070 23 6 -0.000000855 0.000000166 -0.000000312 24 6 -0.000000494 0.000000038 -0.000000140 25 6 -0.000000397 0.000000048 -0.000000136 26 6 -0.000000789 0.000000174 -0.000000242 27 6 -0.000000677 0.000000315 -0.000000191 28 6 -0.000000264 0.000000057 -0.000000006 29 6 0.000000068 -0.000000168 0.000000167 30 6 0.000000039 -0.000000074 0.000000072 31 6 -0.000000087 -0.000000085 -0.000000367 32 1 -0.000000188 -0.000000164 -0.000000021 33 1 0.000000794 -0.000000809 0.000000442 34 1 -0.000000177 0.000000683 -0.000000227 35 1 0.000001176 0.000001121 0.000000050 36 1 0.000000296 -0.000000464 0.000000201 37 1 -0.000001169 0.000000311 -0.000000408 38 1 -0.000001107 0.000000287 -0.000000402 39 1 -0.000000951 0.000000287 -0.000000380 40 1 0.000000453 -0.000000244 0.000000167 41 1 0.000000311 -0.000000206 0.000000129 42 1 0.000000403 -0.000000819 0.000000313 43 1 -0.000000190 -0.000000965 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001409 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000058 Search for a local minimum. Step number 155 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 2.05D-11 DEPred=-1.47D-12 R=-1.40D+01 Trust test=-1.40D+01 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-8.67078083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49342 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 -0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R20 2.06580 0.00000 0.00000 -0.00000 -0.00000 2.06580 R21 2.94621 -0.00000 0.00000 -0.00000 -0.00000 2.94621 R22 2.77978 -0.00000 0.00000 0.00000 0.00000 2.77978 R23 2.80287 -0.00000 0.00000 0.00000 0.00000 2.80287 R24 2.78383 -0.00000 0.00000 -0.00000 -0.00000 2.78383 R25 2.97925 0.00000 0.00000 0.00000 0.00000 2.97925 R26 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74146 -0.00000 0.00000 0.00000 0.00000 2.74146 R29 2.53896 -0.00000 0.00000 -0.00000 -0.00000 2.53896 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51026 0.00000 0.00000 -0.00000 -0.00000 2.51026 R32 2.79126 0.00000 0.00000 -0.00000 -0.00000 2.79126 R33 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R34 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78647 0.00000 0.00000 0.00000 0.00000 2.78647 R37 2.64364 0.00000 0.00000 -0.00000 -0.00000 2.64364 R38 2.64221 0.00000 0.00000 0.00000 0.00000 2.64221 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R41 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R44 2.71040 -0.00000 0.00000 -0.00000 -0.00000 2.71040 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R47 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A1 1.55224 0.00000 0.00000 0.00000 0.00000 1.55224 A2 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A3 1.79634 0.00000 0.00000 0.00000 0.00000 1.79634 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.90655 0.00000 0.00000 -0.00000 -0.00000 1.90655 A6 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A7 2.28238 0.00000 0.00000 0.00000 0.00000 2.28238 A8 1.95571 0.00000 0.00000 0.00000 0.00000 1.95571 A9 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A10 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A11 2.12562 0.00000 0.00000 0.00000 0.00000 2.12562 A12 1.92730 -0.00000 0.00000 -0.00000 -0.00000 1.92730 A13 2.21085 0.00000 0.00000 0.00000 0.00000 2.21085 A14 2.14501 0.00000 0.00000 -0.00000 -0.00000 2.14501 A15 1.93301 0.00000 0.00000 -0.00000 -0.00000 1.93301 A16 1.88749 -0.00000 0.00000 0.00000 0.00000 1.88749 A17 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A18 1.95813 -0.00000 0.00000 -0.00000 -0.00000 1.95813 A19 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A20 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A21 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A22 2.01142 -0.00000 0.00000 -0.00000 -0.00000 2.01142 A23 2.00318 0.00000 0.00000 -0.00000 -0.00000 2.00318 A24 2.12862 0.00000 0.00000 -0.00000 -0.00000 2.12862 A25 2.10606 -0.00000 0.00000 0.00000 0.00000 2.10606 A26 2.03719 0.00000 0.00000 0.00000 0.00000 2.03719 A27 2.14979 -0.00000 0.00000 0.00000 0.00000 2.14979 A28 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A29 2.08288 0.00000 0.00000 0.00000 0.00000 2.08288 A30 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A31 2.10252 0.00000 0.00000 -0.00000 -0.00000 2.10252 A32 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A33 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A34 2.11024 -0.00000 0.00000 0.00000 0.00000 2.11024 A35 2.07335 0.00000 0.00000 0.00000 0.00000 2.07335 A36 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A37 2.01875 0.00000 0.00000 -0.00000 -0.00000 2.01875 A38 2.06751 -0.00000 0.00000 -0.00000 -0.00000 2.06751 A39 2.17806 0.00000 0.00000 0.00000 0.00000 2.17806 A40 2.15312 -0.00000 0.00000 -0.00000 -0.00000 2.15312 A41 2.05842 -0.00000 0.00000 -0.00000 -0.00000 2.05842 A42 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A43 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A44 2.18802 0.00000 0.00000 0.00000 0.00000 2.18802 A45 2.02983 -0.00000 0.00000 0.00000 0.00000 2.02983 A46 2.15340 -0.00000 0.00000 0.00000 0.00000 2.15340 A47 1.93343 0.00000 0.00000 -0.00000 -0.00000 1.93343 A48 1.93634 -0.00000 0.00000 -0.00000 -0.00000 1.93634 A49 1.98940 -0.00000 0.00000 -0.00000 -0.00000 1.98940 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A52 1.93484 -0.00000 0.00000 0.00000 0.00000 1.93484 A53 2.10138 0.00000 0.00000 -0.00000 -0.00000 2.10138 A54 2.24696 -0.00000 0.00000 0.00000 0.00000 2.24696 A55 1.99251 -0.00000 0.00000 -0.00000 -0.00000 1.99251 A56 2.07669 -0.00000 0.00000 -0.00000 -0.00000 2.07669 A57 2.21398 0.00000 0.00000 0.00000 0.00000 2.21399 A58 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A59 2.08784 -0.00000 0.00000 -0.00000 -0.00000 2.08784 A60 2.07356 -0.00000 0.00000 -0.00000 -0.00000 2.07356 A61 2.10924 -0.00000 0.00000 0.00000 0.00000 2.10924 A62 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.07369 0.00000 0.00000 -0.00000 -0.00000 2.07369 A64 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A65 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A66 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A67 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A68 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A69 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A70 2.09215 0.00000 0.00000 -0.00000 -0.00000 2.09215 A71 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A72 2.09997 -0.00000 0.00000 0.00000 0.00000 2.09997 A73 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A74 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A75 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A76 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14094 A77 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.01125 0.00000 0.00000 0.00000 0.00000 0.01125 D2 3.12924 0.00000 0.00000 0.00001 0.00001 3.12924 D3 -0.01016 -0.00000 0.00000 -0.00000 -0.00000 -0.01016 D4 3.13615 -0.00000 0.00000 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-2.56673 D41 2.45206 0.00000 0.00000 -0.00000 -0.00000 2.45206 D42 -0.06818 0.00000 0.00000 -0.00000 -0.00000 -0.06819 D43 0.09740 -0.00000 0.00000 -0.00000 -0.00000 0.09740 D44 2.66497 -0.00000 0.00000 0.00000 0.00000 2.66497 D45 -2.35371 -0.00000 0.00000 -0.00000 -0.00000 -2.35371 D46 0.21386 -0.00000 0.00000 0.00000 0.00000 0.21386 D47 -2.87497 0.00000 0.00000 -0.00001 -0.00001 -2.87498 D48 0.27998 0.00000 0.00000 -0.00001 -0.00001 0.27997 D49 -0.28336 -0.00000 0.00000 -0.00000 -0.00000 -0.28336 D50 2.87159 -0.00000 0.00000 -0.00001 -0.00001 2.87159 D51 2.28868 -0.00000 0.00000 -0.00001 -0.00001 2.28867 D52 -0.83955 -0.00000 0.00000 -0.00001 -0.00001 -0.83957 D53 0.07753 0.00000 0.00000 0.00001 0.00001 0.07754 D54 3.06492 0.00000 0.00000 0.00001 0.00001 3.06493 D55 -2.47239 -0.00000 0.00000 0.00000 0.00000 -2.47239 D56 0.51500 -0.00000 0.00000 0.00000 0.00000 0.51500 D57 1.24608 -0.00000 0.00000 0.00001 0.00001 1.24609 D58 -2.04972 -0.00000 0.00000 0.00001 0.00001 -2.04971 D59 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0.00000 0.00000 0.00001 0.00001 -0.00092 D96 3.14116 -0.00000 0.00000 0.00001 0.00001 3.14116 D97 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00097 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13839 -0.00000 0.00000 0.00001 0.00001 3.13840 D100 -0.00201 0.00000 0.00000 0.00001 0.00001 -0.00200 D101 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D102 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D103 3.14043 0.00000 0.00000 0.00001 0.00001 3.14044 D104 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D105 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00045 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D112 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000471 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-6.852990D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681388 5.296133 7.291146 2 9 0 -1.137533 7.904978 3.756136 3 9 0 3.818344 9.714346 3.895156 4 8 0 3.133416 5.687223 4.876699 5 1 0 3.391179 5.429055 3.965724 6 7 0 5.358870 7.366269 0.981246 7 7 0 4.540837 5.973083 2.545055 8 7 0 5.011683 7.104873 3.122680 9 7 0 2.004548 7.550157 8.468184 10 7 0 -0.402230 9.353914 15.460039 11 6 0 4.769159 6.181530 1.262322 12 6 0 5.489024 7.920817 2.171424 13 6 0 4.924413 7.275555 4.563120 14 6 0 3.515682 7.001734 5.052190 15 6 0 2.372610 8.051827 4.905972 16 6 0 1.032756 7.532420 4.538636 17 6 0 0.076637 8.366329 4.096374 18 6 0 0.271814 9.798970 4.214813 19 6 0 1.548626 10.216397 4.189287 20 6 0 2.585969 9.405627 4.365747 21 6 0 3.013394 7.630615 6.283466 22 6 0 2.262699 6.939593 7.351496 23 6 0 1.047654 5.496000 8.873049 24 6 0 1.313251 6.747720 9.348477 25 6 0 0.937737 7.291096 10.666803 26 6 0 0.270390 6.511225 11.617341 27 6 0 -0.076467 7.036801 12.849072 28 6 0 0.242492 8.363439 13.153812 29 6 0 0.909829 9.151755 12.213030 30 6 0 1.251915 8.616312 10.983114 31 6 0 -0.114378 8.912075 14.430059 32 1 0 4.500611 5.453262 0.510687 33 1 0 5.907865 8.892280 2.387964 34 1 0 0.829475 6.475458 4.642595 35 1 0 -0.577681 10.416199 4.500411 36 1 0 3.614100 8.436816 6.691000 37 1 0 0.524800 4.685882 9.358428 38 1 0 0.017749 5.479901 11.399539 39 1 0 -0.593213 6.425047 13.579397 40 1 0 1.156781 10.180258 12.449847 41 1 0 1.768711 9.220180 10.248047 42 1 0 5.254243 8.281143 4.805010 43 1 0 5.585850 6.551704 5.046406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220027 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844450 4.941164 4.201223 0.000000 5 H 3.741589 5.165593 4.307107 0.981309 0.000000 6 N 7.591059 7.084735 4.046920 4.790239 4.065921 7 N 5.582123 6.119054 4.042502 2.738451 1.906825 8 N 5.633695 6.233321 2.971553 2.934996 2.478936 9 N 2.563294 5.674678 5.374585 4.200432 5.166620 10 N 9.356166 11.816150 12.316236 11.745318 12.724532 11 C 6.831177 6.639156 4.507400 3.997964 3.126249 12 C 6.899175 6.813430 2.996527 4.225676 3.718783 13 C 4.677334 6.147730 2.759940 2.414291 2.473308 14 C 3.359559 4.914062 2.964557 1.380167 1.915522 15 C 3.709542 3.696591 2.424019 2.484157 2.966561 16 C 3.605277 2.336933 3.596439 2.816347 3.211624 17 C 4.712527 1.342690 3.982211 4.138891 4.430670 18 C 5.632608 2.404963 3.561912 5.053051 5.374815 19 C 5.817917 3.570116 2.343115 4.847423 5.134552 20 C 5.124858 4.060546 1.354811 3.793059 4.076948 21 C 2.870448 4.867531 3.270153 2.402118 3.218931 22 C 1.744284 5.041840 4.697400 2.907094 3.875389 23 C 1.715803 6.063086 7.088765 4.511960 5.438605 24 C 2.544649 6.214488 6.694406 4.943122 5.918673 25 C 3.990984 7.241609 7.747596 6.396774 7.375027 26 C 4.709918 8.106993 9.081856 7.369678 8.334126 27 C 6.083627 9.195710 10.124793 8.699624 9.670744 28 C 6.771236 9.509519 10.016705 9.166797 10.146220 29 C 6.299688 8.790062 8.829666 8.412436 9.382625 30 C 4.983840 7.644910 7.617833 7.029076 7.998675 31 C 8.201456 10.770037 11.273603 10.593135 11.572495 32 H 7.344885 6.952159 5.484246 4.581050 3.628872 33 H 7.405173 7.244604 2.704351 4.915665 4.562561 34 H 3.021819 2.588138 4.470168 2.446276 2.848761 35 H 6.253534 2.678360 4.492658 6.023044 6.396041 36 H 3.736234 5.610195 3.080673 3.329115 4.064905 37 H 2.446171 6.671701 8.122821 5.281426 6.152210 38 H 4.436255 8.101684 9.417581 7.231723 8.163591 39 H 6.781619 9.949017 11.138485 9.495741 10.454190 40 H 7.123348 9.274771 8.971273 9.024800 9.977314 41 H 4.914167 7.233320 6.693611 6.572335 7.514826 42 H 5.277921 6.488176 2.223446 3.351338 3.508534 43 H 4.675483 6.978540 3.801547 2.605870 2.691616 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206067 6.633505 6.149435 0.000000 10 N 15.709120 14.235896 13.659394 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838409 15.439638 12 C 1.319465 2.198256 1.341084 7.206119 14.606434 13 C 3.609266 2.432314 1.453140 4.883702 12.305915 14 C 4.483616 2.897377 2.443699 3.775356 11.366886 15 C 4.979077 3.820513 3.322884 3.616144 10.990154 16 C 5.603382 4.325798 4.244949 4.047968 11.164858 17 C 6.213382 5.297480 5.185945 4.847237 11.416546 18 C 6.500164 5.970767 5.560330 5.113775 11.274197 19 C 5.738703 5.446333 4.776191 5.062180 11.470813 20 C 4.827298 4.349573 3.566900 4.539914 11.489792 21 C 5.803850 4.365342 3.776259 2.407746 9.942119 22 C 7.095661 5.406101 5.046495 1.298624 8.870133 23 C 9.185044 7.243855 7.167199 2.301982 7.770077 24 C 9.314515 7.569936 7.250276 1.377212 6.861947 25 C 10.647163 8.982331 8.575867 2.457462 5.387563 26 C 11.821601 10.041549 9.746361 3.742175 4.826968 27 C 13.057440 11.341242 10.977095 4.877124 3.506034 28 C 13.241715 11.693387 11.178228 5.071624 2.591407 29 C 12.212080 10.805458 10.180835 4.217511 3.507910 30 C 10.884257 9.434220 8.843456 2.833375 4.829400 31 C 14.601935 13.098168 12.545887 6.472141 1.157126 32 H 2.148866 2.100115 3.132335 8.599364 16.209135 33 H 2.146850 3.227252 2.130205 7.348895 14.522725 34 H 5.891896 4.292582 4.494126 4.143780 11.261425 35 H 7.545147 7.054356 6.641086 5.534016 11.012387 36 H 6.065607 4.910977 4.057120 2.556404 9.688550 37 H 10.036428 8.012958 8.054079 3.344586 7.738188 38 H 11.858617 9.955072 9.802363 4.101972 5.627790 39 H 13.965192 12.178647 11.883600 5.842836 3.485907 40 H 12.534149 11.280828 10.550560 4.846626 3.489213 41 H 10.109393 8.807066 8.109393 2.452042 5.647630 42 H 3.933079 3.308094 2.067046 4.951132 12.110993 43 H 4.152176 2.771933 2.082399 5.052840 12.335040 11 12 13 14 15 11 C 0.000000 12 C 2.090405 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075173 3.610763 1.516144 0.000000 15 C 4.745276 4.148127 2.689210 1.559067 0.000000 16 C 5.149742 5.060916 3.900202 2.590422 1.483216 17 C 5.901268 5.761757 4.990849 3.821352 2.454761 18 C 6.482992 5.909499 5.304302 4.364448 2.818431 19 C 5.934569 4.986803 4.492688 3.866261 2.424448 20 C 4.979193 3.930324 3.169304 2.667260 1.473139 21 C 5.513116 4.808518 2.595699 1.470995 1.576551 22 C 6.628351 6.181028 3.869448 2.619281 2.688816 23 C 8.499571 8.397456 6.063956 4.791383 4.901577 24 C 8.811911 8.385900 6.018201 4.834595 4.749609 25 C 10.215439 9.658272 7.290321 6.184934 5.985378 26 C 11.294868 10.883310 8.485645 7.339873 7.199671 27 C 12.588263 12.073457 9.681055 8.584646 8.373834 28 C 12.909646 12.179280 9.843976 8.843319 8.524164 29 C 11.984768 11.104868 8.840709 7.917746 7.532773 30 C 10.620403 9.802177 7.516728 6.550371 6.205341 31 C 14.307134 13.514985 11.199290 10.235778 9.880959 32 H 1.080485 3.134300 4.463471 4.898275 5.531678 33 H 3.148315 1.079842 2.883102 4.049050 4.420945 34 H 5.199399 5.468743 4.173127 2.767750 2.221615 35 H 7.550255 6.961037 6.335663 5.358979 3.802493 36 H 5.990912 4.920180 2.755599 2.180561 2.208131 37 H 9.262746 9.314577 7.004140 5.731686 5.879486 38 H 11.217458 11.002320 8.604439 7.405427 7.370658 39 H 13.435947 13.014330 10.604755 9.483082 9.309717 40 H 12.417722 11.380659 9.210474 8.390040 7.932119 41 H 9.948836 8.986708 6.786636 5.913573 5.501592 42 H 4.146603 2.668470 1.085590 2.172690 2.892506 43 H 3.888869 3.185807 1.093172 2.118527 3.548944 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755341 2.366038 1.343557 0.000000 20 C 2.439522 2.729367 2.352193 1.328370 0.000000 21 C 2.641401 3.734861 4.061693 3.635574 2.647830 22 C 3.126721 4.172560 4.688117 4.609437 3.885939 23 C 4.788983 5.656703 6.388790 6.668639 6.161766 24 C 4.881496 5.633267 6.062114 6.221283 5.788945 25 C 6.133653 6.713282 6.954212 7.133637 6.847716 26 C 7.192504 7.748800 8.099796 8.398701 8.144022 27 C 8.398772 8.854424 9.072007 9.367104 9.201452 28 C 8.691166 9.058957 9.053580 9.246737 9.154678 29 C 7.844341 8.197025 8.049685 8.119235 8.028310 30 C 6.538665 6.990776 6.940401 6.986014 6.796489 31 C 10.052841 10.349849 10.260944 10.456588 10.431962 32 H 5.707302 6.396456 7.105523 6.703266 5.843674 33 H 5.499209 6.099058 5.993708 4.899083 3.900018 34 H 1.081341 2.107253 3.397016 3.836312 3.427507 35 H 3.303204 2.189371 1.088201 2.158217 3.323864 36 H 3.480509 4.387561 4.376967 3.700224 2.720745 37 H 5.620604 6.437061 7.257027 7.639033 7.172954 38 H 7.232916 7.853099 8.386847 8.761605 8.454663 39 H 9.252319 9.702835 9.991350 10.350651 10.192272 40 H 8.343482 8.616122 8.291221 8.269928 8.245927 41 H 5.998962 6.437022 6.243045 6.144059 5.941697 42 H 4.295637 5.226569 5.241825 4.225627 2.928670 43 H 4.685115 5.877657 6.282934 5.519403 4.196125 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474535 0.000000 26 C 6.101421 4.727604 3.027534 2.508233 1.398955 27 C 7.280594 5.975324 4.409817 3.777440 2.419830 28 C 7.444231 6.306778 5.214923 4.270556 2.796158 29 C 6.472912 5.509849 4.953687 3.761357 2.419432 30 C 5.114792 4.125739 3.772326 2.483432 1.398198 31 C 8.819981 7.723162 6.625726 5.704825 4.230439 32 H 6.346468 7.349428 9.047311 9.483745 10.918718 33 H 5.014448 6.460407 8.787075 8.611525 9.788009 34 H 2.965864 3.099628 4.347836 4.738511 6.080137 35 H 4.882067 5.318199 6.780121 6.366876 7.077228 36 H 1.084846 2.122313 4.471731 3.899889 4.927737 37 H 4.931526 3.482425 1.079472 2.207471 2.944402 38 H 6.306637 4.853572 2.728392 2.737252 2.159563 39 H 8.227492 6.870790 5.070038 4.651818 3.402507 40 H 6.926179 6.141511 5.894715 4.628747 3.402129 41 H 4.449029 3.719558 4.034855 2.670155 2.141784 42 H 2.762322 4.151347 6.480845 6.206924 7.346634 43 H 3.051540 4.062908 6.029338 6.066411 7.330792 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717997 2.453081 1.434282 2.453907 3.719632 32 H 11.931967 13.254924 13.654644 12.787392 11.411864 33 H 11.073931 12.193844 12.177011 11.026315 9.779091 34 H 6.997210 8.275392 8.737839 8.029976 6.705512 35 H 8.162031 9.020626 8.931285 7.955878 6.972263 36 H 6.257566 7.314518 7.289791 6.190075 4.902486 37 H 2.915354 4.251228 5.292358 5.314228 4.314693 38 H 1.083926 2.129310 3.382717 3.865241 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624341 9.729944 9.737911 8.631956 7.368849 43 H 8.451801 9.652914 9.877443 8.943486 7.634795 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464020 4.163097 0.000000 34 H 10.130272 5.620924 6.059244 0.000000 35 H 10.053603 8.144796 6.989068 4.186854 0.000000 36 H 8.603513 6.919810 4.897441 3.974547 5.127150 37 H 6.632548 9.730286 9.760048 5.053166 7.592913 38 H 4.580537 11.775563 11.293639 6.877960 8.504090 39 H 2.671744 14.059964 13.175713 9.049476 9.917536 40 H 2.673082 13.269108 11.201481 8.647882 8.139875 41 H 4.596757 10.792086 8.889377 6.311637 6.322289 42 H 11.039100 5.196737 2.577367 4.781783 6.217925 43 H 11.230177 4.791353 3.556586 4.774094 7.295310 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621739 2.248044 0.000000 39 H 8.318576 4.700131 2.453234 0.000000 40 H 6.499409 6.335964 4.949131 4.294179 0.000000 41 H 4.083099 4.785247 4.287364 4.948671 2.478736 42 H 2.504250 7.485128 8.874438 10.706433 8.879154 43 H 3.185300 6.905726 8.515563 10.536071 9.359167 41 42 43 41 H 0.000000 42 H 6.531262 0.000000 43 H 6.982004 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185737 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3573848322 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000073 -0.000060 0.000039 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 479. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1270 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 479. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1168 228. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 5 cycles NFock= 5 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 -0.000000788 0.000000261 -0.000000454 2 9 0.000000193 0.000001335 -0.000000256 3 9 0.000000712 -0.000000103 0.000000365 4 8 -0.000000594 0.000000033 0.000000467 5 1 -0.000000364 -0.000000210 -0.000000410 6 7 0.000000305 -0.000000554 0.000000099 7 7 -0.000000223 -0.000000342 0.000000209 8 7 -0.000000023 -0.000000865 -0.000000149 9 7 -0.000000218 -0.000000082 0.000000053 10 7 -0.000000001 -0.000000060 -0.000000414 11 6 0.000000209 0.000000047 0.000000026 12 6 0.000000677 -0.000000731 0.000000464 13 6 0.000000102 -0.000000658 0.000000436 14 6 0.000000140 -0.000000711 -0.000000107 15 6 -0.000000016 0.000000323 0.000000332 16 6 0.000000197 0.000000465 -0.000000136 17 6 0.000000818 0.000001382 -0.000000045 18 6 0.000000740 0.000000624 -0.000000012 19 6 0.000000970 0.000000477 0.000000239 20 6 0.000001150 0.000000170 0.000000141 21 6 0.000000056 -0.000000223 -0.000000055 22 6 -0.000000288 -0.000000244 -0.000000024 23 6 -0.000000822 0.000000162 -0.000000101 24 6 -0.000000445 0.000000132 -0.000000285 25 6 -0.000000414 0.000000049 -0.000000125 26 6 -0.000000753 0.000000154 -0.000000187 27 6 -0.000000636 -0.000000110 -0.000000457 28 6 -0.000000182 0.000000109 -0.000000243 29 6 0.000000159 -0.000000117 -0.000000175 30 6 0.000000038 -0.000000020 -0.000000033 31 6 -0.000000381 0.000000220 0.000000763 32 1 -0.000000201 -0.000000131 -0.000000004 33 1 0.000000817 -0.000000873 0.000000314 34 1 -0.000000203 0.000000709 -0.000000176 35 1 0.000001189 0.000001193 0.000000045 36 1 0.000000325 -0.000000463 0.000000184 37 1 -0.000001150 0.000000290 -0.000000461 38 1 -0.000001052 0.000000285 -0.000000373 39 1 -0.000000961 0.000000236 -0.000000277 40 1 0.000000426 -0.000000119 0.000000190 41 1 0.000000246 -0.000000196 0.000000165 42 1 0.000000434 -0.000000909 0.000000281 43 1 -0.000000189 -0.000000935 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001382 RMS 0.000000485 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 0.000000119 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 156 DE= -8.64D-12 DEPred=-6.85D-11 R= 1.26D-01 Trust test= 1.26D-01 RLast= 2.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.11107685D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66614 0.33386 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49342 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 -0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 R17 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05147 -0.00000 -0.00000 0.00000 -0.00000 2.05147 R20 2.06580 -0.00000 0.00000 0.00000 0.00000 2.06580 R21 2.94621 0.00000 0.00000 0.00000 0.00000 2.94621 R22 2.77978 -0.00000 -0.00000 0.00000 -0.00000 2.77978 R23 2.80287 0.00000 -0.00000 -0.00000 -0.00000 2.80287 R24 2.78383 0.00000 0.00000 0.00000 0.00000 2.78383 R25 2.97925 -0.00000 -0.00000 -0.00000 -0.00000 2.97925 R26 2.53897 0.00000 0.00000 -0.00000 0.00000 2.53897 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74146 -0.00000 -0.00000 -0.00000 -0.00000 2.74146 R29 2.53896 -0.00000 0.00000 -0.00000 0.00000 2.53896 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51026 0.00000 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0.00000 -0.00000 0.00000 -0.00000 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.236063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681387 5.296131 7.291146 2 9 0 -1.137531 7.904999 3.756143 3 9 0 3.818354 9.714343 3.895161 4 8 0 3.133406 5.687221 4.876697 5 1 0 3.391160 5.429055 3.965719 6 7 0 5.358882 7.366266 0.981247 7 7 0 4.540813 5.973088 2.545045 8 7 0 5.011681 7.104865 3.122678 9 7 0 2.004548 7.550155 8.468184 10 7 0 -0.402242 9.353918 15.460033 11 6 0 4.769145 6.181538 1.262314 12 6 0 5.489045 7.920804 2.171429 13 6 0 4.924413 7.275542 4.563119 14 6 0 3.515679 7.001728 5.052189 15 6 0 2.372612 8.051830 4.905975 16 6 0 1.032756 7.532430 4.538640 17 6 0 0.076642 8.366344 4.096379 18 6 0 0.271825 9.798983 4.214817 19 6 0 1.548639 10.216405 4.189293 20 6 0 2.585978 9.405629 4.365751 21 6 0 3.013397 7.630611 6.283466 22 6 0 2.262699 6.939591 7.351496 23 6 0 1.047655 5.495998 8.873049 24 6 0 1.313252 6.747718 9.348477 25 6 0 0.937737 7.291095 10.666802 26 6 0 0.270430 6.511210 11.617358 27 6 0 -0.076431 7.036787 12.849087 28 6 0 0.242485 8.363439 13.153809 29 6 0 0.909784 9.151769 12.213011 30 6 0 1.251873 8.616325 10.983095 31 6 0 -0.114388 8.912076 14.430055 32 1 0 4.500584 5.453281 0.510674 33 1 0 5.907906 8.892257 2.387976 34 1 0 0.829469 6.475469 4.642600 35 1 0 -0.577667 10.416218 4.500415 36 1 0 3.614108 8.436808 6.691002 37 1 0 0.524797 4.685882 9.358427 38 1 0 0.017825 5.479873 11.399570 39 1 0 -0.593145 6.425022 13.579425 40 1 0 1.156703 10.180283 12.449814 41 1 0 1.768640 9.220203 10.248017 42 1 0 5.254250 8.281126 4.805012 43 1 0 5.585844 6.551684 5.046403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220033 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844446 4.941163 4.201224 0.000000 5 H 3.741585 5.165585 4.307107 0.981309 0.000000 6 N 7.591064 7.084749 4.046923 4.790247 4.065930 7 N 5.582120 6.119039 4.042493 2.738452 1.906827 8 N 5.633694 6.233323 2.971555 2.934999 2.478940 9 N 2.563294 5.674673 5.374583 4.200431 5.166618 10 N 9.356167 11.816136 12.316234 11.745317 12.724531 11 C 6.831179 6.639151 4.507393 3.997969 3.126255 12 C 6.899178 6.813448 2.996538 4.225684 3.718791 13 C 4.677330 6.147731 2.759943 2.414291 2.473310 14 C 3.359556 4.914062 2.964559 1.380167 1.915522 15 C 3.709543 3.696591 2.424019 2.484158 2.966558 16 C 3.605280 2.336933 3.596439 2.816347 3.211619 17 C 4.712532 1.342690 3.982211 4.138890 4.430663 18 C 5.632614 2.404963 3.561912 5.053051 5.374809 19 C 5.817921 3.570116 2.343115 4.847424 5.134548 20 C 5.124860 4.060546 1.354810 3.793060 4.076945 21 C 2.870447 4.867531 3.270153 2.402118 3.218930 22 C 1.744284 5.041840 4.697400 2.907092 3.875387 23 C 1.715803 6.063089 7.088765 4.511956 5.438601 24 C 2.544649 6.214486 6.694405 4.943119 5.918670 25 C 3.990984 7.241604 7.747594 6.396772 7.375025 26 C 4.709918 8.107016 9.081859 7.369674 8.334122 27 C 6.083627 9.195725 10.124795 8.699620 9.670740 28 C 6.771235 9.509508 10.016703 9.166795 10.146218 29 C 6.299688 8.790026 8.829661 8.412436 9.382625 30 C 4.983840 7.644873 7.617827 7.029077 7.998675 31 C 8.201456 10.770024 11.273602 10.593134 11.572494 32 H 7.344888 6.952146 5.484236 4.581055 3.628877 33 H 7.405178 7.244636 2.704378 4.915673 4.562571 34 H 3.021820 2.588137 4.470169 2.446276 2.848756 35 H 6.253542 2.678359 4.492657 6.023045 6.396036 36 H 3.736233 5.610196 3.080672 3.329115 4.064904 37 H 2.446171 6.671704 8.122821 5.281422 6.152206 38 H 4.436254 8.101733 9.417586 7.231716 8.163585 39 H 6.781618 9.949049 11.138489 9.495736 10.454185 40 H 7.123348 9.274716 8.971265 9.024803 9.977316 41 H 4.914167 7.233258 6.693601 6.572338 7.514828 42 H 5.277917 6.488179 2.223451 3.351338 3.508536 43 H 4.675475 6.978539 3.801551 2.605868 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206071 6.633503 6.149436 0.000000 10 N 15.709123 14.235896 13.659397 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439639 12 C 1.319465 2.198255 1.341084 7.206124 14.606439 13 C 3.609266 2.432315 1.453140 4.883703 12.305919 14 C 4.483621 2.897373 2.443700 3.775356 11.366887 15 C 4.979086 3.820505 3.322887 3.616141 10.990149 16 C 5.603394 4.325788 4.244951 4.047964 11.164849 17 C 6.213394 5.297466 5.185947 4.847233 11.416535 18 C 6.500173 5.970752 5.560331 5.113774 11.274188 19 C 5.738710 5.446319 4.776192 5.062179 11.470807 20 C 4.827304 4.349562 3.566901 4.539912 11.489788 21 C 5.803853 4.365339 3.776259 2.407746 9.942120 22 C 7.095665 5.406098 5.046495 1.298624 8.870133 23 C 9.185049 7.243853 7.167198 2.301982 7.770077 24 C 9.314519 7.569933 7.250276 1.377211 6.861947 25 C 10.647167 8.982330 8.575868 2.457462 5.387564 26 C 11.821604 10.041544 9.746357 3.742174 4.826969 27 C 13.057443 11.341238 10.977092 4.877124 3.506036 28 C 13.241719 11.693386 11.178230 5.071625 2.591407 29 C 12.212085 10.805459 10.180841 4.217512 3.507909 30 C 10.884261 9.434221 8.843463 2.833376 4.829400 31 C 14.601940 13.098168 12.545890 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348903 14.522733 34 H 5.891910 4.292575 4.494130 4.143773 11.261413 35 H 7.545155 7.054340 6.641087 5.534017 11.012378 36 H 6.065608 4.910973 4.057119 2.556406 9.688554 37 H 10.036432 8.012956 8.054078 3.344586 7.738188 38 H 11.858618 9.955064 9.802354 4.101970 5.627791 39 H 13.965195 12.178642 11.883595 5.842835 3.485909 40 H 12.534155 11.280831 10.550570 4.846627 3.489213 41 H 10.109399 8.807070 8.109404 2.452044 5.647629 42 H 3.933078 3.308094 2.067046 4.951132 12.110997 43 H 4.152174 2.771941 2.082400 5.052842 12.335047 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610768 1.516144 0.000000 15 C 4.745274 4.148139 2.689211 1.559068 0.000000 16 C 5.149740 5.060932 3.900203 2.590422 1.483215 17 C 5.901262 5.761774 4.990850 3.821352 2.454760 18 C 6.482984 5.909516 5.304304 4.364450 2.818431 19 C 5.934561 4.986818 4.492690 3.866262 2.424448 20 C 4.979187 3.930337 3.169306 2.667261 1.473139 21 C 5.513115 4.808523 2.595699 1.470995 1.576550 22 C 6.628351 6.181033 3.869447 2.619280 2.688815 23 C 8.499573 8.397460 6.063953 4.791382 4.901577 24 C 8.811912 8.385904 6.018200 4.834594 4.749608 25 C 10.215439 9.658276 7.290321 6.184933 5.985375 26 C 11.294868 10.883311 8.485637 7.339870 7.199676 27 C 12.588263 12.073458 9.681049 8.584644 8.373837 28 C 12.909647 12.179285 9.843979 8.843319 8.524160 29 C 11.984769 11.104876 8.840719 7.917748 7.532762 30 C 10.620404 9.802185 7.516738 6.550373 6.205328 31 C 14.307135 13.514991 11.199294 10.235779 9.880956 32 H 1.080485 3.134299 4.463472 4.898274 5.531672 33 H 3.148315 1.079842 2.883102 4.049059 4.420966 34 H 5.199402 5.468759 4.173128 2.767750 2.221615 35 H 7.550246 6.961053 6.335666 5.358981 3.802494 36 H 5.990910 4.920181 2.755598 2.180561 2.208130 37 H 9.262749 9.314580 7.004137 5.731684 5.879486 38 H 11.217457 11.002317 8.604423 7.405422 7.370669 39 H 13.435947 13.014329 10.604744 9.483079 9.309724 40 H 12.417723 11.380669 9.210490 8.390044 7.932103 41 H 9.948838 8.986719 6.786654 5.913578 5.501571 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185802 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734861 4.061695 3.635575 2.647831 22 C 3.126719 4.172561 4.688119 4.609438 3.885939 23 C 4.788985 5.656707 6.388796 6.668643 6.161768 24 C 4.881493 5.633266 6.062116 6.221284 5.788945 25 C 6.133648 6.713279 6.954211 7.133636 6.847715 26 C 7.192515 7.748819 8.099818 8.398716 8.144030 27 C 8.398779 8.854437 9.072024 9.367116 9.201458 28 C 8.691158 9.058949 9.053575 9.246733 9.154675 29 C 7.844319 8.196996 8.049657 8.119214 8.028297 30 C 6.538642 6.990746 6.940372 6.985992 6.796476 31 C 10.052833 10.349840 10.260938 10.456584 10.431959 32 H 5.707294 6.396443 7.105506 6.703250 5.843663 33 H 5.499234 6.099088 5.993740 4.899114 3.900045 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376971 3.700227 2.720746 37 H 5.620605 6.437065 7.257033 7.639037 7.172956 38 H 7.232941 7.853139 8.386889 8.761634 8.454678 39 H 9.252335 9.702861 9.991380 10.350672 10.192283 40 H 8.343450 8.616078 8.291174 8.269894 8.245908 41 H 5.998924 6.436970 6.242991 6.144018 5.941673 42 H 4.295639 5.226572 5.241830 4.225632 2.928674 43 H 4.685114 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280593 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214923 4.270556 2.796158 29 C 6.472913 5.509850 4.953687 3.761356 2.419432 30 C 5.114793 4.125739 3.772325 2.483433 1.398198 31 C 8.819982 7.723163 6.625726 5.704826 4.230439 32 H 6.346466 7.349428 9.047313 9.483745 10.918717 33 H 5.014457 6.460415 8.787081 8.611531 9.788017 34 H 2.965862 3.099625 4.347835 4.738506 6.080130 35 H 4.882071 5.318202 6.780129 6.366880 7.077229 36 H 1.084846 2.122314 4.471730 3.899890 4.927739 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306635 4.853570 2.728391 2.737251 2.159563 39 H 8.227491 6.870789 5.070038 4.651817 3.402507 40 H 6.926181 6.141512 5.894715 4.628747 3.402129 41 H 4.449032 3.719560 4.034855 2.670156 2.141784 42 H 2.762321 4.151345 6.480841 6.206922 7.346634 43 H 3.051540 4.062907 6.029333 6.066409 7.330792 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931967 13.254924 13.654643 12.787390 11.411862 33 H 11.073934 12.193847 12.177019 11.026327 9.779104 34 H 6.997217 8.275395 8.737829 8.029953 6.705488 35 H 8.162060 9.020649 8.931280 7.955845 6.972229 36 H 6.257563 7.314517 7.289794 6.190083 4.902494 37 H 2.915355 4.251228 5.292358 5.314227 4.314692 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624333 9.729937 9.737914 8.631967 7.368860 43 H 8.451788 9.652904 9.877447 8.943503 7.634813 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464029 4.163096 0.000000 34 H 10.130261 5.620923 6.059267 0.000000 35 H 10.053597 8.144778 6.989100 4.186854 0.000000 36 H 8.603517 6.919807 4.897446 3.974546 5.127155 37 H 6.632547 9.730289 9.760053 5.053164 7.592921 38 H 4.580538 11.775564 11.293638 6.877981 8.504143 39 H 2.671745 14.059965 13.175715 9.049487 9.917575 40 H 2.673083 13.269106 11.201497 8.647850 8.139819 41 H 4.596757 10.792084 8.889394 6.311601 6.322225 42 H 11.039104 5.196736 2.577365 4.781784 6.217930 43 H 11.230183 4.791359 3.556577 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621732 2.248046 0.000000 39 H 8.318572 4.700131 2.453234 0.000000 40 H 6.499421 6.335963 4.949131 4.294179 0.000000 41 H 4.083114 4.785246 4.287364 4.948671 2.478736 42 H 2.504248 7.485125 8.874422 10.706422 8.879171 43 H 3.185300 6.905719 8.515536 10.536053 9.359194 41 42 43 41 H 0.000000 42 H 6.531282 0.000000 43 H 6.982036 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3573024224 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2683. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2110 1826. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2683. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1940 31. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000800 0.000000130 -0.000000241 2 9 0.000000345 0.000001423 -0.000000253 3 9 0.000000798 -0.000000319 0.000000404 4 8 -0.000000444 -0.000000093 -0.000000128 5 1 -0.000000486 -0.000000142 -0.000000128 6 7 0.000000377 -0.000000504 0.000000185 7 7 -0.000000097 -0.000000296 0.000000045 8 7 0.000000055 -0.000000634 0.000000237 9 7 -0.000000104 -0.000000043 0.000000002 10 7 -0.000000150 0.000000101 0.000000161 11 6 -0.000000016 -0.000000341 0.000000099 12 6 0.000000493 -0.000000651 0.000000349 13 6 0.000000104 -0.000000676 0.000000150 14 6 -0.000000052 -0.000000317 0.000000015 15 6 0.000000331 0.000000292 0.000000110 16 6 0.000000363 0.000000550 -0.000000011 17 6 0.000000305 0.000000799 -0.000000119 18 6 0.000001012 0.000001073 0.000000012 19 6 0.000001346 0.000000301 0.000000232 20 6 0.000000840 0.000000186 0.000000102 21 6 0.000000045 -0.000000157 -0.000000038 22 6 -0.000000238 -0.000000120 -0.000000063 23 6 -0.000000864 0.000000148 -0.000000302 24 6 -0.000000518 -0.000000013 -0.000000145 25 6 -0.000000404 0.000000032 -0.000000141 26 6 -0.000000799 0.000000174 -0.000000188 27 6 -0.000000641 0.000000398 -0.000000178 28 6 -0.000000271 0.000000094 0.000000023 29 6 0.000000004 -0.000000243 0.000000235 30 6 0.000000038 -0.000000019 0.000000102 31 6 -0.000000022 -0.000000200 -0.000000580 32 1 -0.000000184 -0.000000162 -0.000000016 33 1 0.000000790 -0.000000771 0.000000430 34 1 -0.000000221 0.000000662 -0.000000222 35 1 0.000001048 0.000001186 0.000000095 36 1 0.000000283 -0.000000480 0.000000218 37 1 -0.000001167 0.000000325 -0.000000411 38 1 -0.000001112 0.000000285 -0.000000412 39 1 -0.000000949 0.000000290 -0.000000397 40 1 0.000000460 -0.000000254 0.000000156 41 1 0.000000318 -0.000000207 0.000000122 42 1 0.000000380 -0.000000856 0.000000307 43 1 -0.000000196 -0.000000954 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001423 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000069 Search for a local minimum. Step number 157 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -1.68D-11 DEPred=-2.24D-11 R= 7.52D-01 Trust test= 7.52D-01 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-9.66143678D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33488 0.66512 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 -0.00000 0.00000 -0.00000 3.24240 R3 2.53732 0.00000 -0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 -0.00000 0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 0.00000 2.55663 R8 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 0.00000 -0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 0.00000 -0.00000 2.74604 R13 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D109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D110 3.14109 0.00000 -0.00000 0.00000 -0.00000 3.14109 D111 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D112 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.695486D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681390 5.296133 7.291147 2 9 0 -1.137535 7.904981 3.756141 3 9 0 3.818343 9.714346 3.895154 4 8 0 3.133412 5.687222 4.876700 5 1 0 3.391169 5.429056 3.965723 6 7 0 5.358883 7.366267 0.981248 7 7 0 4.540823 5.973089 2.545049 8 7 0 5.011683 7.104870 3.122679 9 7 0 2.004547 7.550157 8.468184 10 7 0 -0.402233 9.353915 15.460037 11 6 0 4.769154 6.181537 1.262318 12 6 0 5.489042 7.920809 2.171428 13 6 0 4.924412 7.275551 4.563120 14 6 0 3.515680 7.001732 5.052189 15 6 0 2.372609 8.051828 4.905973 16 6 0 1.032754 7.532422 4.538639 17 6 0 0.076636 8.366332 4.096376 18 6 0 0.271814 9.798972 4.214813 19 6 0 1.548626 10.216398 4.189287 20 6 0 2.585969 9.405627 4.365746 21 6 0 3.013394 7.630615 6.283465 22 6 0 2.262699 6.939593 7.351495 23 6 0 1.047657 5.495999 8.873050 24 6 0 1.313252 6.747720 9.348477 25 6 0 0.937737 7.291096 10.666803 26 6 0 0.270401 6.511221 11.617346 27 6 0 -0.076457 7.036797 12.849076 28 6 0 0.242490 8.363438 13.153811 29 6 0 0.909817 9.151759 12.213025 30 6 0 1.251903 8.616316 10.983109 31 6 0 -0.114380 8.912074 14.430058 32 1 0 4.500598 5.453276 0.510679 33 1 0 5.907897 8.892265 2.387973 34 1 0 0.829471 6.475461 4.642600 35 1 0 -0.577681 10.416204 4.500411 36 1 0 3.614102 8.436815 6.690999 37 1 0 0.524804 4.685881 9.358429 38 1 0 0.017770 5.479893 11.399547 39 1 0 -0.593194 6.425039 13.579404 40 1 0 1.156759 10.180265 12.449839 41 1 0 1.768691 9.220187 10.248039 42 1 0 5.254244 8.281137 4.805010 43 1 0 5.585846 6.551697 5.046406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220028 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844446 4.941164 4.201224 0.000000 5 H 3.741585 5.165587 4.307107 0.981309 0.000000 6 N 7.591063 7.084751 4.046923 4.790247 4.065930 7 N 5.582120 6.119044 4.042494 2.738452 1.906827 8 N 5.633694 6.233325 2.971555 2.934998 2.478940 9 N 2.563294 5.674674 5.374585 4.200431 5.166618 10 N 9.356167 11.816145 12.316237 11.745316 12.724531 11 C 6.831179 6.639156 4.507394 3.997969 3.126255 12 C 6.899178 6.813449 2.996537 4.225683 3.718790 13 C 4.677330 6.147731 2.759943 2.414291 2.473310 14 C 3.359556 4.914062 2.964559 1.380167 1.915522 15 C 3.709541 3.696591 2.424019 2.484158 2.966559 16 C 3.605277 2.336933 3.596439 2.816347 3.211620 17 C 4.712528 1.342690 3.982211 4.138891 4.430665 18 C 5.632611 2.404963 3.561912 5.053052 5.374811 19 C 5.817919 3.570116 2.343115 4.847424 5.134549 20 C 5.124859 4.060546 1.354810 3.793060 4.076946 21 C 2.870447 4.867531 3.270154 2.402118 3.218930 22 C 1.744284 5.041839 4.697401 2.907092 3.875387 23 C 1.715803 6.063086 7.088765 4.511956 5.438601 24 C 2.544649 6.214485 6.694407 4.943119 5.918670 25 C 3.990984 7.241606 7.747597 6.396772 7.375025 26 C 4.709918 8.106997 9.081858 7.369675 8.334123 27 C 6.083627 9.195711 10.124794 8.699620 9.670741 28 C 6.771236 9.509514 10.016707 9.166795 10.146218 29 C 6.299688 8.790051 8.829667 8.412435 9.382624 30 C 4.983840 7.644899 7.617834 7.029075 7.998674 31 C 8.201456 10.770032 11.273605 10.593134 11.572494 32 H 7.344887 6.952153 5.484237 4.581055 3.628877 33 H 7.405177 7.244635 2.704375 4.915672 4.562570 34 H 3.021818 2.588137 4.470168 2.446276 2.848757 35 H 6.253538 2.678360 4.492657 6.023045 6.396038 36 H 3.736233 5.610196 3.080674 3.329115 4.064904 37 H 2.446171 6.671702 8.122822 5.281422 6.152205 38 H 4.436254 8.101694 9.417583 7.231718 8.163586 39 H 6.781618 9.949022 11.138488 9.495737 10.454186 40 H 7.123348 9.274755 8.971273 9.024800 9.977314 41 H 4.914167 7.233302 6.693610 6.572335 7.514826 42 H 5.277918 6.488179 2.223451 3.351338 3.508536 43 H 4.675477 6.978540 3.801551 2.605869 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206071 6.633503 6.149436 0.000000 10 N 15.709123 14.235895 13.659396 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439639 12 C 1.319465 2.198255 1.341084 7.206123 14.606438 13 C 3.609266 2.432315 1.453140 4.883702 12.305915 14 C 4.483620 2.897374 2.443700 3.775355 11.366886 15 C 4.979086 3.820507 3.322887 3.616143 10.990152 16 C 5.603395 4.325791 4.244952 4.047965 11.164854 17 C 6.213396 5.297470 5.185948 4.847235 11.416542 18 C 6.500175 5.970757 5.560333 5.113775 11.274196 19 C 5.738713 5.446323 4.776193 5.062180 11.470813 20 C 4.827305 4.349565 3.566902 4.539913 11.489792 21 C 5.803853 4.365339 3.776259 2.407746 9.942120 22 C 7.095665 5.406099 5.046495 1.298624 8.870133 23 C 9.185048 7.243853 7.167198 2.301982 7.770077 24 C 9.314519 7.569934 7.250276 1.377212 6.861947 25 C 10.647167 8.982330 8.575868 2.457462 5.387564 26 C 11.821605 10.041546 9.746360 3.742175 4.826969 27 C 13.057444 11.341240 10.977094 4.877124 3.506036 28 C 13.241719 11.693385 11.178229 5.071625 2.591407 29 C 12.212084 10.805458 10.180837 4.217511 3.507909 30 C 10.884261 9.434219 8.843459 2.833375 4.829400 31 C 14.601940 13.098168 12.545889 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130206 7.348902 14.522732 34 H 5.891910 4.292578 4.494130 4.143775 11.261419 35 H 7.545158 7.054345 6.641089 5.534017 11.012386 36 H 6.065608 4.910974 4.057119 2.556406 9.688552 37 H 10.036432 8.012955 8.054077 3.344586 7.738189 38 H 11.858620 9.955068 9.802360 4.101971 5.627791 39 H 13.965196 12.178644 11.883598 5.842836 3.485909 40 H 12.534154 11.280828 10.550564 4.846626 3.489213 41 H 10.109398 8.807066 8.109397 2.452043 5.647629 42 H 3.933078 3.308094 2.067046 4.951131 12.110994 43 H 4.152174 2.771940 2.082400 5.052840 12.335041 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610768 1.516144 0.000000 15 C 4.745276 4.148139 2.689211 1.559068 0.000000 16 C 5.149743 5.060932 3.900203 2.590422 1.483215 17 C 5.901266 5.761775 4.990850 3.821352 2.454761 18 C 6.482988 5.909517 5.304305 4.364450 2.818431 19 C 5.934564 4.986818 4.492690 3.866262 2.424448 20 C 4.979189 3.930337 3.169306 2.667261 1.473139 21 C 5.513115 4.808523 2.595698 1.470995 1.576550 22 C 6.628352 6.181033 3.869447 2.619280 2.688815 23 C 8.499573 8.397459 6.063953 4.791382 4.901577 24 C 8.811912 8.385904 6.018200 4.834594 4.749608 25 C 10.215440 9.658276 7.290320 6.184933 5.985376 26 C 11.294869 10.883313 8.485642 7.339871 7.199671 27 C 12.588264 12.073459 9.681052 8.584644 8.373834 28 C 12.909647 12.179284 9.843976 8.843319 8.524162 29 C 11.984769 11.104873 8.840712 7.917747 7.532770 30 C 10.620404 9.802183 7.516730 6.550372 6.205337 31 C 14.307135 13.514990 11.199291 10.235779 9.880958 32 H 1.080485 3.134299 4.463472 4.898275 5.531674 33 H 3.148315 1.079842 2.883102 4.049058 4.420964 34 H 5.199403 5.468758 4.173128 2.767750 2.221615 35 H 7.550251 6.961054 6.335666 5.358981 3.802494 36 H 5.990910 4.920181 2.755598 2.180561 2.208130 37 H 9.262748 9.314580 7.004137 5.731684 5.879485 38 H 11.217458 11.002321 8.604432 7.405425 7.370659 39 H 13.435947 13.014332 10.604750 9.483080 9.309718 40 H 12.417723 11.380665 9.210478 8.390041 7.932115 41 H 9.948837 8.986714 6.786641 5.913575 5.501586 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888872 3.185802 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734861 4.061694 3.635574 2.647831 22 C 3.126719 4.172560 4.688118 4.609437 3.885939 23 C 4.788983 5.656704 6.388793 6.668641 6.161767 24 C 4.881494 5.633266 6.062115 6.221284 5.788945 25 C 6.133650 6.713280 6.954212 7.133638 6.847716 26 C 7.192505 7.748804 8.099803 8.398705 8.144024 27 C 8.398772 8.854426 9.072013 9.367108 9.201454 28 C 8.691162 9.058954 9.053580 9.246737 9.154678 29 C 7.844334 8.197016 8.049679 8.119231 8.028308 30 C 6.538658 6.990767 6.940395 6.986009 6.796487 31 C 10.052837 10.349846 10.260944 10.456589 10.431963 32 H 5.707298 6.396449 7.105512 6.703255 5.843666 33 H 5.499233 6.099086 5.993738 4.899113 3.900043 34 H 1.081341 2.107253 3.397015 3.836312 3.427507 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387562 4.376970 3.700226 2.720746 37 H 5.620604 6.437062 7.257030 7.639035 7.172955 38 H 7.232920 7.853108 8.386858 8.761612 8.454667 39 H 9.252321 9.702841 9.991358 10.350657 10.192276 40 H 8.343473 8.616110 8.291210 8.269920 8.245924 41 H 5.998951 6.437008 6.243032 6.144049 5.941692 42 H 4.295638 5.226571 5.241829 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474535 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280594 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214923 4.270556 2.796158 29 C 6.472913 5.509850 4.953687 3.761357 2.419432 30 C 5.114793 4.125739 3.772326 2.483433 1.398198 31 C 8.819982 7.723163 6.625726 5.704826 4.230439 32 H 6.346467 7.349428 9.047312 9.483745 10.918718 33 H 5.014456 6.460414 8.787080 8.611531 9.788016 34 H 2.965862 3.099625 4.347833 4.738507 6.080132 35 H 4.882070 5.318201 6.780126 6.366878 7.077229 36 H 1.084846 2.122314 4.471731 3.899890 4.927738 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306636 4.853571 2.728391 2.737252 2.159563 39 H 8.227492 6.870789 5.070038 4.651818 3.402507 40 H 6.926180 6.141511 5.894715 4.628747 3.402129 41 H 4.449030 3.719559 4.034856 2.670156 2.141784 42 H 2.762321 4.151345 6.480842 6.206922 7.346633 43 H 3.051539 4.062906 6.029333 6.066408 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931967 13.254924 13.654644 12.787392 11.411863 33 H 11.073936 12.193849 12.177018 11.026323 9.779100 34 H 6.997208 8.275389 8.737833 8.029967 6.705503 35 H 8.162040 9.020634 8.931286 7.955872 6.972255 36 H 6.257566 7.314519 7.289793 6.190079 4.902490 37 H 2.915354 4.251228 5.292358 5.314228 4.314693 38 H 1.083926 2.129310 3.382717 3.865241 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624338 9.729941 9.737912 8.631959 7.368852 43 H 8.451795 9.652909 9.877443 8.943490 7.634799 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464028 4.163096 0.000000 34 H 10.130266 5.620925 6.059265 0.000000 35 H 10.053604 8.144785 6.989099 4.186854 0.000000 36 H 8.603516 6.919808 4.897446 3.974546 5.127153 37 H 6.632548 9.730288 9.760052 5.053163 7.592918 38 H 4.580538 11.775563 11.293642 6.877961 8.504105 39 H 2.671744 14.059965 13.175718 9.049475 9.917548 40 H 2.673083 13.269107 11.201491 8.647871 8.139862 41 H 4.596757 10.792086 8.889387 6.311625 6.322274 42 H 11.039101 5.196736 2.577365 4.781784 6.217929 43 H 11.230178 4.791358 3.556578 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621737 2.248044 0.000000 39 H 8.318576 4.700130 2.453234 0.000000 40 H 6.499414 6.335964 4.949131 4.294179 0.000000 41 H 4.083105 4.785248 4.287364 4.948671 2.478736 42 H 2.504248 7.485125 8.874432 10.706429 8.879159 43 H 3.185299 6.905720 8.515553 10.536064 9.359174 41 42 43 41 H 0.000000 42 H 6.531268 0.000000 43 H 6.982013 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185736 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572161108 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000018 -0.000015 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3265 1784. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1764 1325. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000786 0.000000142 -0.000000269 2 9 0.000000444 0.000001435 -0.000000214 3 9 0.000001095 -0.000000238 0.000000304 4 8 -0.000000460 -0.000000120 -0.000000088 5 1 -0.000000478 -0.000000124 -0.000000152 6 7 0.000000419 -0.000000468 0.000000441 7 7 -0.000000274 -0.000000485 0.000000055 8 7 0.000000153 -0.000000463 0.000000153 9 7 -0.000000123 -0.000000146 -0.000000066 10 7 -0.000000112 0.000000041 -0.000000012 11 6 0.000000014 -0.000000265 -0.000000020 12 6 0.000000550 -0.000000653 0.000000140 13 6 0.000000125 -0.000000707 0.000000204 14 6 -0.000000027 -0.000000436 0.000000049 15 6 0.000000317 0.000000173 0.000000175 16 6 0.000000090 0.000000613 -0.000000156 17 6 0.000000484 0.000001048 -0.000000109 18 6 0.000000946 0.000000825 0.000000091 19 6 0.000001018 0.000000433 0.000000200 20 6 0.000000690 0.000000154 0.000000220 21 6 0.000000008 -0.000000179 0.000000039 22 6 -0.000000247 -0.000000052 -0.000000013 23 6 -0.000000874 0.000000181 -0.000000266 24 6 -0.000000475 0.000000059 -0.000000146 25 6 -0.000000405 0.000000027 -0.000000132 26 6 -0.000000725 0.000000186 -0.000000251 27 6 -0.000000662 0.000000064 -0.000000273 28 6 -0.000000244 0.000000034 -0.000000102 29 6 0.000000121 -0.000000068 -0.000000039 30 6 0.000000008 -0.000000092 0.000000014 31 6 -0.000000181 0.000000048 0.000000023 32 1 -0.000000211 -0.000000167 -0.000000006 33 1 0.000000786 -0.000000850 0.000000435 34 1 -0.000000194 0.000000661 -0.000000202 35 1 0.000001183 0.000001125 0.000000037 36 1 0.000000304 -0.000000461 0.000000206 37 1 -0.000001173 0.000000313 -0.000000410 38 1 -0.000001052 0.000000285 -0.000000368 39 1 -0.000000916 0.000000271 -0.000000315 40 1 0.000000398 -0.000000182 0.000000178 41 1 0.000000249 -0.000000194 0.000000131 42 1 0.000000406 -0.000000795 0.000000317 43 1 -0.000000189 -0.000000975 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001435 RMS 0.000000458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000036 Search for a local minimum. Step number 158 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 9.55D-12 DEPred=-2.70D-11 R=-3.54D-01 Trust test=-3.54D-01 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.29854882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67936 0.32064 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 -0.00000 0.00000 0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 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0.00000 0.00141 D92 -3.13793 0.00000 0.00000 -0.00000 0.00000 -3.13793 D93 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D94 -0.00055 0.00000 -0.00000 0.00000 -0.00000 -0.00055 D95 -0.00092 -0.00000 -0.00000 0.00000 -0.00000 -0.00092 D96 3.14116 0.00000 -0.00000 0.00000 -0.00000 3.14116 D97 -0.00097 0.00000 -0.00000 0.00000 -0.00000 -0.00097 D98 -3.14138 0.00000 0.00000 -0.00000 0.00000 -3.14138 D99 3.13840 0.00000 -0.00000 0.00000 -0.00000 3.13840 D100 -0.00201 -0.00000 -0.00000 0.00000 -0.00000 -0.00201 D101 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D103 3.14044 -0.00000 -0.00000 0.00000 -0.00000 3.14044 D104 -0.00037 -0.00000 -0.00000 0.00000 -0.00000 -0.00037 D105 0.00045 -0.00000 0.00000 -0.00000 0.00000 0.00045 D106 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D107 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D112 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.485947D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681389 5.296132 7.291147 2 9 0 -1.137534 7.904986 3.756141 3 9 0 3.818346 9.714344 3.895155 4 8 0 3.133410 5.687221 4.876698 5 1 0 3.391165 5.429056 3.965721 6 7 0 5.358885 7.366267 0.981248 7 7 0 4.540819 5.973090 2.545047 8 7 0 5.011683 7.104869 3.122679 9 7 0 2.004547 7.550156 8.468184 10 7 0 -0.402234 9.353916 15.460036 11 6 0 4.769152 6.181538 1.262317 12 6 0 5.489045 7.920808 2.171430 13 6 0 4.924412 7.275548 4.563120 14 6 0 3.515679 7.001731 5.052189 15 6 0 2.372609 8.051829 4.905974 16 6 0 1.032754 7.532424 4.538639 17 6 0 0.076637 8.366336 4.096376 18 6 0 0.271817 9.798976 4.214813 19 6 0 1.548630 10.216400 4.189287 20 6 0 2.585971 9.405628 4.365747 21 6 0 3.013394 7.630614 6.283465 22 6 0 2.262699 6.939592 7.351495 23 6 0 1.047656 5.495999 8.873050 24 6 0 1.313251 6.747719 9.348477 25 6 0 0.937737 7.291096 10.666803 26 6 0 0.270410 6.511218 11.617350 27 6 0 -0.076448 7.036794 12.849080 28 6 0 0.242489 8.363439 13.153811 29 6 0 0.909807 9.151762 12.213021 30 6 0 1.251894 8.616319 10.983105 31 6 0 -0.114382 8.912075 14.430057 32 1 0 4.500594 5.453279 0.510677 33 1 0 5.907903 8.892262 2.387975 34 1 0 0.829470 6.475463 4.642601 35 1 0 -0.577677 10.416208 4.500411 36 1 0 3.614103 8.436812 6.691000 37 1 0 0.524802 4.685881 9.358429 38 1 0 0.017787 5.479887 11.399555 39 1 0 -0.593178 6.425034 13.579411 40 1 0 1.156742 10.180270 12.449831 41 1 0 1.768675 9.220192 10.248032 42 1 0 5.254245 8.281134 4.805012 43 1 0 5.585845 6.551693 5.046405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220031 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844447 4.941163 4.201224 0.000000 5 H 3.741586 5.165586 4.307106 0.981309 0.000000 6 N 7.591065 7.084752 4.046922 4.790247 4.065930 7 N 5.582121 6.119041 4.042492 2.738452 1.906827 8 N 5.633694 6.233324 2.971553 2.934999 2.478940 9 N 2.563294 5.674674 5.374585 4.200431 5.166619 10 N 9.356167 11.816143 12.316237 11.745317 12.724531 11 C 6.831180 6.639154 4.507392 3.997969 3.126255 12 C 6.899179 6.813451 2.996537 4.225684 3.718791 13 C 4.677330 6.147731 2.759943 2.414291 2.473310 14 C 3.359557 4.914062 2.964559 1.380167 1.915522 15 C 3.709542 3.696591 2.424019 2.484158 2.966559 16 C 3.605278 2.336933 3.596439 2.816347 3.211619 17 C 4.712530 1.342690 3.982211 4.138890 4.430664 18 C 5.632613 2.404963 3.561912 5.053051 5.374810 19 C 5.817920 3.570115 2.343115 4.847424 5.134548 20 C 5.124860 4.060547 1.354810 3.793060 4.076945 21 C 2.870447 4.867531 3.270154 2.402118 3.218930 22 C 1.744284 5.041839 4.697401 2.907093 3.875387 23 C 1.715803 6.063088 7.088766 4.511957 5.438602 24 C 2.544649 6.214486 6.694407 4.943120 5.918671 25 C 3.990984 7.241606 7.747596 6.396772 7.375026 26 C 4.709918 8.107003 9.081859 7.369675 8.334123 27 C 6.083627 9.195717 10.124795 8.699621 9.670741 28 C 6.771235 9.509513 10.016706 9.166796 10.146219 29 C 6.299688 8.790044 8.829665 8.412436 9.382624 30 C 4.983840 7.644891 7.617832 7.029076 7.998675 31 C 8.201456 10.770031 11.273604 10.593134 11.572494 32 H 7.344889 6.952150 5.484235 4.581055 3.628877 33 H 7.405179 7.244638 2.704377 4.915673 4.562570 34 H 3.021819 2.588137 4.470169 2.446276 2.848757 35 H 6.253540 2.678360 4.492657 6.023045 6.396037 36 H 3.736233 5.610196 3.080674 3.329115 4.064904 37 H 2.446171 6.671704 8.122822 5.281423 6.152207 38 H 4.436254 8.101707 9.417584 7.231718 8.163587 39 H 6.781618 9.949032 11.138489 9.495738 10.454186 40 H 7.123348 9.274744 8.971271 9.024801 9.977315 41 H 4.914167 7.233289 6.693608 6.572336 7.514827 42 H 5.277917 6.488179 2.223451 3.351338 3.508536 43 H 4.675476 6.978540 3.801551 2.605869 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206071 6.633503 6.149436 0.000000 10 N 15.709123 14.235895 13.659396 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439639 12 C 1.319465 2.198255 1.341084 7.206124 14.606438 13 C 3.609266 2.432315 1.453140 4.883702 12.305916 14 C 4.483621 2.897374 2.443701 3.775356 11.366886 15 C 4.979088 3.820506 3.322887 3.616142 10.990151 16 C 5.603397 4.325789 4.244952 4.047964 11.164853 17 C 6.213397 5.297468 5.185948 4.847235 11.416541 18 C 6.500175 5.970754 5.560332 5.113776 11.274195 19 C 5.738712 5.446320 4.776192 5.062180 11.470812 20 C 4.827305 4.349562 3.566901 4.539913 11.489791 21 C 5.803854 4.365339 3.776259 2.407746 9.942120 22 C 7.095666 5.406099 5.046495 1.298624 8.870133 23 C 9.185050 7.243854 7.167198 2.301982 7.770077 24 C 9.314520 7.569934 7.250276 1.377212 6.861947 25 C 10.647167 8.982330 8.575868 2.457462 5.387564 26 C 11.821605 10.041546 9.746359 3.742175 4.826969 27 C 13.057444 11.341240 10.977094 4.877124 3.506036 28 C 13.241720 11.693386 11.178229 5.071625 2.591407 29 C 12.212085 10.805458 10.180838 4.217511 3.507909 30 C 10.884261 9.434220 8.843460 2.833375 4.829400 31 C 14.601940 13.098168 12.545889 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130206 7.348903 14.522732 34 H 5.891913 4.292577 4.494131 4.143773 11.261417 35 H 7.545158 7.054342 6.641088 5.534018 11.012385 36 H 6.065608 4.910973 4.057119 2.556406 9.688552 37 H 10.036433 8.012956 8.054078 3.344586 7.738189 38 H 11.858620 9.955068 9.802358 4.101971 5.627791 39 H 13.965196 12.178644 11.883598 5.842835 3.485909 40 H 12.534154 11.280828 10.550565 4.846626 3.489213 41 H 10.109398 8.807067 8.109398 2.452043 5.647629 42 H 3.933077 3.308094 2.067046 4.951131 12.110994 43 H 4.152174 2.771941 2.082400 5.052840 12.335042 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610769 1.516144 0.000000 15 C 4.745276 4.148141 2.689211 1.559068 0.000000 16 C 5.149743 5.060934 3.900203 2.590422 1.483216 17 C 5.901265 5.761777 4.990850 3.821352 2.454761 18 C 6.482986 5.909518 5.304305 4.364450 2.818431 19 C 5.934562 4.986819 4.492690 3.866262 2.424448 20 C 4.979188 3.930338 3.169306 2.667261 1.473139 21 C 5.513115 4.808523 2.595698 1.470995 1.576550 22 C 6.628352 6.181033 3.869447 2.619281 2.688815 23 C 8.499574 8.397461 6.063953 4.791382 4.901577 24 C 8.811912 8.385905 6.018200 4.834594 4.749608 25 C 10.215440 9.658276 7.290320 6.184933 5.985375 26 C 11.294869 10.883313 8.485640 7.339871 7.199673 27 C 12.588264 12.073459 9.681051 8.584644 8.373835 28 C 12.909647 12.179284 9.843977 8.843319 8.524161 29 C 11.984769 11.104874 8.840714 7.917747 7.532767 30 C 10.620404 9.802184 7.516732 6.550372 6.205334 31 C 14.307136 13.514990 11.199291 10.235779 9.880957 32 H 1.080485 3.134299 4.463472 4.898274 5.531674 33 H 3.148315 1.079842 2.883102 4.049059 4.420967 34 H 5.199404 5.468761 4.173129 2.767750 2.221615 35 H 7.550249 6.961055 6.335666 5.358981 3.802494 36 H 5.990910 4.920181 2.755598 2.180561 2.208130 37 H 9.262750 9.314581 7.004137 5.731684 5.879486 38 H 11.217459 11.002320 8.604430 7.405424 7.370662 39 H 13.435948 13.014332 10.604748 9.483080 9.309719 40 H 12.417723 11.380666 9.210481 8.390042 7.932111 41 H 9.948837 8.986716 6.786645 5.913576 5.501581 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185801 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635575 2.647831 22 C 3.126719 4.172561 4.688119 4.609438 3.885940 23 C 4.788984 5.656706 6.388795 6.668642 6.161768 24 C 4.881494 5.633267 6.062116 6.221285 5.788945 25 C 6.133649 6.713281 6.954213 7.133638 6.847716 26 C 7.192508 7.748810 8.099809 8.398710 8.144027 27 C 8.398774 8.854430 9.072018 9.367112 9.201456 28 C 8.691161 9.058953 9.053579 9.246737 9.154678 29 C 7.844329 8.197011 8.049673 8.119227 8.028305 30 C 6.538653 6.990761 6.940389 6.986005 6.796484 31 C 10.052836 10.349845 10.260943 10.456588 10.431963 32 H 5.707297 6.396447 7.105509 6.703252 5.843664 33 H 5.499236 6.099090 5.993741 4.899115 3.900046 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376971 3.700227 2.720746 37 H 5.620604 6.437064 7.257032 7.639037 7.172956 38 H 7.232927 7.853118 8.386869 8.761620 8.454671 39 H 9.252326 9.702848 9.991366 10.350663 10.192278 40 H 8.343466 8.616101 8.291200 8.269913 8.245919 41 H 5.998942 6.436997 6.243021 6.144041 5.941686 42 H 4.295639 5.226571 5.241829 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280594 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214923 4.270556 2.796158 29 C 6.472913 5.509850 4.953687 3.761356 2.419432 30 C 5.114793 4.125739 3.772326 2.483433 1.398198 31 C 8.819982 7.723163 6.625726 5.704825 4.230439 32 H 6.346467 7.349429 9.047314 9.483746 10.918718 33 H 5.014457 6.460416 8.787081 8.611532 9.788017 34 H 2.965862 3.099624 4.347834 4.738506 6.080131 35 H 4.882070 5.318202 6.780128 6.366880 7.077231 36 H 1.084846 2.122314 4.471730 3.899889 4.927738 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306636 4.853571 2.728391 2.737252 2.159563 39 H 8.227491 6.870789 5.070038 4.651818 3.402507 40 H 6.926180 6.141511 5.894715 4.628747 3.402129 41 H 4.449031 3.719559 4.034856 2.670156 2.141784 42 H 2.762321 4.151345 6.480841 6.206921 7.346633 43 H 3.051539 4.062906 6.029333 6.066408 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931968 13.254925 13.654644 12.787392 11.411863 33 H 11.073936 12.193849 12.177019 11.026324 9.779101 34 H 6.997210 8.275390 8.737831 8.029962 6.705497 35 H 8.162047 9.020640 8.931286 7.955865 6.972248 36 H 6.257565 7.314518 7.289793 6.190080 4.902491 37 H 2.915355 4.251228 5.292358 5.314228 4.314693 38 H 1.083926 2.129310 3.382717 3.865241 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624336 9.729939 9.737911 8.631960 7.368854 43 H 8.451792 9.652907 9.877444 8.943493 7.634803 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464028 4.163096 0.000000 34 H 10.130264 5.620926 6.059269 0.000000 35 H 10.053603 8.144782 6.989102 4.186854 0.000000 36 H 8.603516 6.919807 4.897446 3.974546 5.127154 37 H 6.632548 9.730290 9.760054 5.053164 7.592921 38 H 4.580538 11.775565 11.293642 6.877967 8.504118 39 H 2.671744 14.059966 13.175717 9.049478 9.917558 40 H 2.673083 13.269107 11.201493 8.647864 8.139850 41 H 4.596757 10.792085 8.889389 6.311617 6.322260 42 H 11.039101 5.196736 2.577365 4.781784 6.217929 43 H 11.230179 4.791359 3.556576 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621736 2.248045 0.000000 39 H 8.318574 4.700131 2.453234 0.000000 40 H 6.499416 6.335963 4.949131 4.294179 0.000000 41 H 4.083107 4.785247 4.287364 4.948671 2.478736 42 H 2.504247 7.485124 8.874428 10.706426 8.879162 43 H 3.185299 6.905719 8.515547 10.536060 9.359179 41 42 43 41 H 0.000000 42 H 6.531271 0.000000 43 H 6.982019 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185736 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571833735 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000005 0.000004 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3062 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2348. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2865 1862. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000779 0.000000154 -0.000000304 2 9 0.000000450 0.000001418 -0.000000205 3 9 0.000001142 -0.000000204 0.000000278 4 8 -0.000000485 -0.000000159 -0.000000073 5 1 -0.000000478 -0.000000099 -0.000000112 6 7 0.000000380 -0.000000466 0.000000449 7 7 -0.000000257 -0.000000603 0.000000041 8 7 0.000000183 -0.000000407 0.000000213 9 7 -0.000000125 -0.000000148 -0.000000100 10 7 -0.000000099 0.000000025 -0.000000027 11 6 0.000000066 -0.000000204 -0.000000053 12 6 0.000000514 -0.000000672 0.000000036 13 6 0.000000120 -0.000000706 0.000000255 14 6 -0.000000020 -0.000000423 0.000000041 15 6 0.000000329 0.000000117 0.000000159 16 6 -0.000000011 0.000000638 -0.000000204 17 6 0.000000546 0.000001157 -0.000000101 18 6 0.000000949 0.000000731 0.000000111 19 6 0.000000923 0.000000495 0.000000179 20 6 0.000000664 0.000000145 0.000000268 21 6 -0.000000011 -0.000000228 0.000000119 22 6 -0.000000241 -0.000000045 -0.000000001 23 6 -0.000000866 0.000000177 -0.000000281 24 6 -0.000000465 0.000000092 -0.000000153 25 6 -0.000000406 0.000000047 -0.000000123 26 6 -0.000000774 0.000000194 -0.000000268 27 6 -0.000000704 0.000000149 -0.000000263 28 6 -0.000000251 0.000000030 -0.000000067 29 6 0.000000148 -0.000000096 0.000000038 30 6 0.000000047 -0.000000112 0.000000029 31 6 -0.000000170 0.000000032 -0.000000044 32 1 -0.000000197 -0.000000166 0.000000008 33 1 0.000000772 -0.000000849 0.000000447 34 1 -0.000000172 0.000000639 -0.000000204 35 1 0.000001220 0.000001114 0.000000031 36 1 0.000000314 -0.000000444 0.000000189 37 1 -0.000001175 0.000000294 -0.000000408 38 1 -0.000001099 0.000000289 -0.000000394 39 1 -0.000000958 0.000000285 -0.000000349 40 1 0.000000448 -0.000000211 0.000000188 41 1 0.000000300 -0.000000207 0.000000145 42 1 0.000000409 -0.000000784 0.000000323 43 1 -0.000000180 -0.000000986 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001418 RMS 0.000000463 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 0.000000059 Search for a local minimum. Step number 159 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 2.32D-11 DEPred=-4.49D-12 R=-5.17D+00 Trust test=-5.17D+00 RLast= 1.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-7.21117310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35094 0.64906 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 -0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 -0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 -0.00000 0.00000 0.00000 2.56077 R10 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 -0.00000 0.00000 0.00000 2.53428 R12 2.74604 0.00000 -0.00000 0.00000 0.00000 2.74604 R13 2.45404 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-0.00000 -0.00000 -0.00087 D109 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D110 3.14109 0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D112 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.994957D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681388 5.296131 7.291147 2 9 0 -1.137534 7.904981 3.756138 3 9 0 3.818344 9.714345 3.895156 4 8 0 3.133411 5.687221 4.876699 5 1 0 3.391167 5.429056 3.965721 6 7 0 5.358887 7.366269 0.981249 7 7 0 4.540820 5.973091 2.545047 8 7 0 5.011683 7.104871 3.122680 9 7 0 2.004546 7.550156 8.468183 10 7 0 -0.402231 9.353917 15.460037 11 6 0 4.769153 6.181540 1.262317 12 6 0 5.489046 7.920809 2.171430 13 6 0 4.924412 7.275549 4.563120 14 6 0 3.515679 7.001731 5.052189 15 6 0 2.372608 8.051828 4.905973 16 6 0 1.032753 7.532422 4.538638 17 6 0 0.076636 8.366332 4.096374 18 6 0 0.271814 9.798972 4.214812 19 6 0 1.548626 10.216398 4.189287 20 6 0 2.585969 9.405627 4.365747 21 6 0 3.013393 7.630614 6.283465 22 6 0 2.262698 6.939592 7.351495 23 6 0 1.047656 5.495999 8.873050 24 6 0 1.313251 6.747719 9.348477 25 6 0 0.937737 7.291096 10.666803 26 6 0 0.270404 6.511220 11.617347 27 6 0 -0.076454 7.036797 12.849078 28 6 0 0.242491 8.363439 13.153811 29 6 0 0.909815 9.151760 12.213024 30 6 0 1.251900 8.616317 10.983107 31 6 0 -0.114379 8.912076 14.430058 32 1 0 4.500596 5.453281 0.510677 33 1 0 5.907904 8.892264 2.387976 34 1 0 0.829471 6.475460 4.642598 35 1 0 -0.577681 10.416203 4.500409 36 1 0 3.614101 8.436813 6.691000 37 1 0 0.524802 4.685881 9.358430 38 1 0 0.017775 5.479892 11.399550 39 1 0 -0.593189 6.425039 13.579407 40 1 0 1.156756 10.180267 12.449836 41 1 0 1.768686 9.220188 10.248036 42 1 0 5.254244 8.281136 4.805012 43 1 0 5.585845 6.551695 5.046406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220030 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844447 4.941163 4.201225 0.000000 5 H 3.741586 5.165585 4.307106 0.981309 0.000000 6 N 7.591066 7.084752 4.046923 4.790248 4.065931 7 N 5.582122 6.119040 4.042492 2.738452 1.906827 8 N 5.633695 6.233323 2.971554 2.934999 2.478941 9 N 2.563294 5.674676 5.374584 4.200431 5.166619 10 N 9.356167 11.816147 12.316235 11.745317 12.724532 11 C 6.831181 6.639153 4.507393 3.997970 3.126256 12 C 6.899180 6.813451 2.996539 4.225684 3.718792 13 C 4.677331 6.147731 2.759943 2.414291 2.473310 14 C 3.359557 4.914062 2.964559 1.380167 1.915522 15 C 3.709542 3.696591 2.424019 2.484158 2.966558 16 C 3.605278 2.336933 3.596439 2.816347 3.211619 17 C 4.712529 1.342690 3.982211 4.138890 4.430663 18 C 5.632611 2.404962 3.561912 5.053051 5.374810 19 C 5.817919 3.570115 2.343115 4.847424 5.134548 20 C 5.124860 4.060546 1.354810 3.793060 4.076945 21 C 2.870447 4.867531 3.270154 2.402118 3.218930 22 C 1.744284 5.041840 4.697400 2.907093 3.875388 23 C 1.715803 6.063089 7.088765 4.511958 5.438603 24 C 2.544649 6.214488 6.694406 4.943120 5.918671 25 C 3.990984 7.241608 7.747595 6.396773 7.375026 26 C 4.709918 8.107001 9.081857 7.369676 8.334124 27 C 6.083627 9.195716 10.124793 8.699621 9.670742 28 C 6.771236 9.509517 10.016704 9.166796 10.146219 29 C 6.299688 8.790052 8.829664 8.412436 9.382624 30 C 4.983840 7.644899 7.617831 7.029076 7.998675 31 C 8.201456 10.770035 11.273603 10.593135 11.572495 32 H 7.344890 6.952148 5.484235 4.581056 3.628877 33 H 7.405180 7.244639 2.704379 4.915674 4.562571 34 H 3.021819 2.588137 4.470169 2.446276 2.848756 35 H 6.253538 2.678360 4.492657 6.023045 6.396036 36 H 3.736233 5.610196 3.080673 3.329115 4.064904 37 H 2.446171 6.671705 8.122822 5.281423 6.152208 38 H 4.436255 8.101700 9.417582 7.231719 8.163588 39 H 6.781618 9.949028 11.138487 9.495739 10.454187 40 H 7.123348 9.274754 8.971270 9.024801 9.977314 41 H 4.914167 7.233300 6.693607 6.572336 7.514826 42 H 5.277918 6.488179 2.223452 3.351338 3.508536 43 H 4.675477 6.978539 3.801551 2.605868 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206071 6.633503 6.149436 0.000000 10 N 15.709123 14.235895 13.659395 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439639 12 C 1.319465 2.198256 1.341084 7.206124 14.606437 13 C 3.609266 2.432315 1.453140 4.883702 12.305915 14 C 4.483621 2.897373 2.443701 3.775355 11.366886 15 C 4.979088 3.820505 3.322887 3.616142 10.990152 16 C 5.603396 4.325788 4.244952 4.047966 11.164855 17 C 6.213397 5.297466 5.185947 4.847236 11.416544 18 C 6.500176 5.970753 5.560332 5.113776 11.274196 19 C 5.738713 5.446319 4.776192 5.062179 11.470812 20 C 4.827306 4.349562 3.566901 4.539913 11.489791 21 C 5.803854 4.365339 3.776259 2.407746 9.942119 22 C 7.095666 5.406099 5.046496 1.298624 8.870133 23 C 9.185051 7.243855 7.167199 2.301982 7.770078 24 C 9.314520 7.569934 7.250277 1.377212 6.861947 25 C 10.647167 8.982330 8.575868 2.457462 5.387564 26 C 11.821606 10.041547 9.746360 3.742175 4.826969 27 C 13.057444 11.341240 10.977094 4.877124 3.506036 28 C 13.241719 11.693385 11.178228 5.071624 2.591407 29 C 12.212084 10.805457 10.180837 4.217511 3.507909 30 C 10.884260 9.434219 8.843458 2.833375 4.829400 31 C 14.601939 13.098167 12.545888 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130205 7.348903 14.522731 34 H 5.891912 4.292576 4.494131 4.143775 11.261420 35 H 7.545159 7.054341 6.641088 5.534018 11.012387 36 H 6.065608 4.910973 4.057119 2.556405 9.688551 37 H 10.036434 8.012957 8.054079 3.344586 7.738189 38 H 11.858622 9.955069 9.802360 4.101971 5.627791 39 H 13.965197 12.178645 11.883598 5.842836 3.485909 40 H 12.534153 11.280827 10.550563 4.846626 3.489213 41 H 10.109397 8.807065 8.109396 2.452043 5.647629 42 H 3.933077 3.308094 2.067046 4.951130 12.110992 43 H 4.152174 2.771941 2.082400 5.052840 12.335040 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540739 0.000000 14 C 4.075174 3.610769 1.516144 0.000000 15 C 4.745275 4.148141 2.689211 1.559068 0.000000 16 C 5.149742 5.060934 3.900203 2.590422 1.483216 17 C 5.901264 5.761777 4.990850 3.821352 2.454761 18 C 6.482986 5.909519 5.304305 4.364450 2.818431 19 C 5.934562 4.986820 4.492690 3.866262 2.424448 20 C 4.979188 3.930339 3.169306 2.667261 1.473139 21 C 5.513115 4.808524 2.595698 1.470995 1.576550 22 C 6.628352 6.181034 3.869447 2.619281 2.688815 23 C 8.499575 8.397461 6.063953 4.791382 4.901577 24 C 8.811913 8.385905 6.018200 4.834594 4.749608 25 C 10.215440 9.658276 7.290319 6.184933 5.985376 26 C 11.294870 10.883313 8.485641 7.339871 7.199672 27 C 12.588265 12.073459 9.681051 8.584644 8.373834 28 C 12.909647 12.179283 9.843976 8.843319 8.524161 29 C 11.984769 11.104872 8.840711 7.917746 7.532768 30 C 10.620403 9.802182 7.516730 6.550372 6.205336 31 C 14.307136 13.514989 11.199290 10.235779 9.880958 32 H 1.080485 3.134299 4.463472 4.898274 5.531673 33 H 3.148315 1.079842 2.883102 4.049060 4.420968 34 H 5.199403 5.468761 4.173128 2.767750 2.221615 35 H 7.550248 6.961056 6.335666 5.358981 3.802493 36 H 5.990910 4.920181 2.755598 2.180561 2.208130 37 H 9.262751 9.314582 7.004137 5.731685 5.879486 38 H 11.217460 11.002322 8.604432 7.405425 7.370660 39 H 13.435949 13.014332 10.604750 9.483081 9.309718 40 H 12.417722 11.380664 9.210478 8.390041 7.932113 41 H 9.948836 8.986714 6.786641 5.913575 5.501584 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185801 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734861 4.061694 3.635575 2.647831 22 C 3.126720 4.172561 4.688118 4.609437 3.885939 23 C 4.788984 5.656706 6.388794 6.668641 6.161768 24 C 4.881495 5.633267 6.062116 6.221284 5.788945 25 C 6.133651 6.713282 6.954213 7.133637 6.847716 26 C 7.192507 7.748808 8.099805 8.398707 8.144025 27 C 8.398774 8.854429 9.072015 9.367109 9.201454 28 C 8.691163 9.058955 9.053580 9.246736 9.154677 29 C 7.844334 8.197016 8.049678 8.119229 8.028306 30 C 6.538657 6.990767 6.940393 6.986007 6.796485 31 C 10.052838 10.349847 10.260945 10.456588 10.431962 32 H 5.707296 6.396445 7.105508 6.703251 5.843663 33 H 5.499237 6.099091 5.993743 4.899117 3.900047 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376970 3.700226 2.720746 37 H 5.620605 6.437064 7.257031 7.639036 7.172956 38 H 7.232924 7.853113 8.386862 8.761615 8.454668 39 H 9.252324 9.702845 9.991361 10.350659 10.192276 40 H 8.343472 8.616109 8.291208 8.269917 8.245921 41 H 5.998949 6.437006 6.243029 6.144046 5.941689 42 H 4.295639 5.226571 5.241830 4.225631 2.928674 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280593 5.975324 4.409816 3.777440 2.419830 28 C 7.444231 6.306778 5.214923 4.270556 2.796158 29 C 6.472912 5.509849 4.953687 3.761356 2.419432 30 C 5.114792 4.125739 3.772326 2.483433 1.398198 31 C 8.819982 7.723163 6.625726 5.704826 4.230439 32 H 6.346466 7.349429 9.047315 9.483747 10.918719 33 H 5.014458 6.460416 8.787082 8.611532 9.788016 34 H 2.965862 3.099626 4.347835 4.738508 6.080133 35 H 4.882070 5.318201 6.780127 6.366879 7.077230 36 H 1.084846 2.122314 4.471730 3.899889 4.927738 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306636 4.853571 2.728391 2.737252 2.159563 39 H 8.227491 6.870789 5.070038 4.651818 3.402507 40 H 6.926179 6.141511 5.894715 4.628747 3.402129 41 H 4.449030 3.719559 4.034856 2.670156 2.141784 42 H 2.762321 4.151345 6.480841 6.206921 7.346632 43 H 3.051539 4.062907 6.029334 6.066408 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654645 12.787391 11.411863 33 H 11.073936 12.193849 12.177018 11.026323 9.779100 34 H 6.997211 8.275391 8.737834 8.029967 6.705502 35 H 8.162043 9.020636 8.931287 7.955870 6.972254 36 H 6.257565 7.314518 7.289792 6.190078 4.902489 37 H 2.915355 4.251228 5.292358 5.314228 4.314693 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624336 9.729939 9.737910 8.631957 7.368851 43 H 8.451794 9.652909 9.877442 8.943490 7.634799 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464027 4.163096 0.000000 34 H 10.130267 5.620924 6.059269 0.000000 35 H 10.053605 8.144781 6.989104 4.186854 0.000000 36 H 8.603515 6.919807 4.897446 3.974546 5.127154 37 H 6.632548 9.730291 9.760054 5.053165 7.592919 38 H 4.580538 11.775566 11.293643 6.877965 8.504110 39 H 2.671744 14.059967 13.175718 9.049478 9.917552 40 H 2.673083 13.269106 11.201490 8.647870 8.139860 41 H 4.596757 10.792085 8.889387 6.311624 6.322271 42 H 11.039099 5.196736 2.577365 4.781784 6.217929 43 H 11.230177 4.791359 3.556576 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621736 2.248045 0.000000 39 H 8.318574 4.700131 2.453234 0.000000 40 H 6.499413 6.335964 4.949131 4.294179 0.000000 41 H 4.083104 4.785247 4.287364 4.948671 2.478736 42 H 2.504247 7.485125 8.874430 10.706427 8.879158 43 H 3.185299 6.905720 8.515551 10.536063 9.359174 41 42 43 41 H 0.000000 42 H 6.531267 0.000000 43 H 6.982014 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185735 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571263376 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2233 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 74. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3324 1223. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 3 cycles NFock= 3 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 -0.000000801 0.000000120 -0.000000270 2 9 0.000000304 0.000001398 -0.000000256 3 9 0.000000882 -0.000000274 0.000000357 4 8 -0.000000449 -0.000000079 -0.000000125 5 1 -0.000000498 -0.000000124 -0.000000099 6 7 0.000000424 -0.000000473 0.000000129 7 7 -0.000000154 -0.000000262 0.000000041 8 7 0.000000101 -0.000000619 0.000000201 9 7 -0.000000145 -0.000000078 0.000000027 10 7 -0.000000097 0.000000008 -0.000000073 11 6 -0.000000048 -0.000000370 0.000000130 12 6 0.000000486 -0.000000704 0.000000411 13 6 0.000000092 -0.000000678 0.000000176 14 6 -0.000000029 -0.000000309 0.000000042 15 6 0.000000319 0.000000181 0.000000079 16 6 0.000000274 0.000000579 -0.000000043 17 6 0.000000454 0.000000910 -0.000000080 18 6 0.000000940 0.000000948 0.000000019 19 6 0.000001234 0.000000475 0.000000198 20 6 0.000000832 0.000000081 0.000000204 21 6 0.000000041 -0.000000215 -0.000000026 22 6 -0.000000230 -0.000000099 -0.000000055 23 6 -0.000000861 0.000000193 -0.000000292 24 6 -0.000000480 0.000000028 -0.000000143 25 6 -0.000000404 0.000000040 -0.000000125 26 6 -0.000000696 0.000000171 -0.000000288 27 6 -0.000000662 0.000000091 -0.000000235 28 6 -0.000000236 0.000000013 -0.000000131 29 6 0.000000103 -0.000000038 -0.000000006 30 6 -0.000000014 -0.000000119 -0.000000004 31 6 -0.000000204 0.000000091 0.000000099 32 1 -0.000000196 -0.000000159 -0.000000034 33 1 0.000000811 -0.000000787 0.000000433 34 1 -0.000000195 0.000000682 -0.000000216 35 1 0.000001102 0.000001174 0.000000074 36 1 0.000000295 -0.000000470 0.000000202 37 1 -0.000001166 0.000000317 -0.000000423 38 1 -0.000001049 0.000000275 -0.000000366 39 1 -0.000000917 0.000000265 -0.000000309 40 1 0.000000395 -0.000000186 0.000000177 41 1 0.000000257 -0.000000184 0.000000122 42 1 0.000000380 -0.000000861 0.000000315 43 1 -0.000000194 -0.000000952 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001398 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000039 Search for a local minimum. Step number 160 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -4.00D-11 DEPred=-5.99D-12 R= 6.68D+00 Trust test= 6.68D+00 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-3.32141685D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59303 0.40697 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 -0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 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0.00000 0.00000 -0.00000 D110 3.14109 -0.00000 0.00000 -0.00000 0.00000 3.14109 D111 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D112 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 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=-1.680436D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681389 5.296132 7.291147 2 9 0 -1.137534 7.904983 3.756139 3 9 0 3.818345 9.714345 3.895155 4 8 0 3.133410 5.687221 4.876699 5 1 0 3.391166 5.429056 3.965721 6 7 0 5.358886 7.366268 0.981248 7 7 0 4.540820 5.973090 2.545048 8 7 0 5.011683 7.104870 3.122680 9 7 0 2.004547 7.550157 8.468184 10 7 0 -0.402232 9.353916 15.460037 11 6 0 4.769153 6.181539 1.262317 12 6 0 5.489045 7.920809 2.171430 13 6 0 4.924412 7.275549 4.563120 14 6 0 3.515679 7.001731 5.052189 15 6 0 2.372608 8.051828 4.905974 16 6 0 1.032754 7.532423 4.538638 17 6 0 0.076637 8.366334 4.096375 18 6 0 0.271815 9.798974 4.214811 19 6 0 1.548628 10.216399 4.189286 20 6 0 2.585970 9.405627 4.365747 21 6 0 3.013393 7.630614 6.283465 22 6 0 2.262698 6.939593 7.351495 23 6 0 1.047656 5.495999 8.873050 24 6 0 1.313251 6.747719 9.348477 25 6 0 0.937737 7.291096 10.666803 26 6 0 0.270406 6.511219 11.617348 27 6 0 -0.076452 7.036795 12.849079 28 6 0 0.242490 8.363439 13.153811 29 6 0 0.909812 9.151761 12.213023 30 6 0 1.251898 8.616318 10.983106 31 6 0 -0.114380 8.912075 14.430058 32 1 0 4.500596 5.453279 0.510677 33 1 0 5.907903 8.892263 2.387976 34 1 0 0.829470 6.475462 4.642600 35 1 0 -0.577679 10.416205 4.500408 36 1 0 3.614102 8.436813 6.691000 37 1 0 0.524802 4.685881 9.358429 38 1 0 0.017780 5.479890 11.399552 39 1 0 -0.593184 6.425037 13.579409 40 1 0 1.156750 10.180268 12.449834 41 1 0 1.768682 9.220190 10.248035 42 1 0 5.254245 8.281135 4.805012 43 1 0 5.585845 6.551695 5.046406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220030 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844447 4.941163 4.201224 0.000000 5 H 3.741586 5.165585 4.307106 0.981309 0.000000 6 N 7.591065 7.084752 4.046923 4.790248 4.065931 7 N 5.582121 6.119041 4.042492 2.738452 1.906827 8 N 5.633694 6.233324 2.971554 2.934999 2.478941 9 N 2.563294 5.674675 5.374585 4.200431 5.166619 10 N 9.356167 11.816146 12.316236 11.745317 12.724532 11 C 6.831180 6.639154 4.507393 3.997970 3.126255 12 C 6.899179 6.813450 2.996538 4.225684 3.718791 13 C 4.677330 6.147731 2.759943 2.414291 2.473310 14 C 3.359556 4.914062 2.964559 1.380167 1.915522 15 C 3.709542 3.696591 2.424019 2.484158 2.966559 16 C 3.605278 2.336933 3.596439 2.816347 3.211619 17 C 4.712530 1.342690 3.982211 4.138890 4.430663 18 C 5.632612 2.404962 3.561912 5.053051 5.374810 19 C 5.817920 3.570115 2.343115 4.847424 5.134548 20 C 5.124860 4.060546 1.354810 3.793060 4.076945 21 C 2.870447 4.867531 3.270154 2.402118 3.218930 22 C 1.744284 5.041840 4.697401 2.907093 3.875387 23 C 1.715803 6.063088 7.088765 4.511957 5.438602 24 C 2.544649 6.214487 6.694406 4.943120 5.918671 25 C 3.990984 7.241608 7.747596 6.396772 7.375025 26 C 4.709918 8.107002 9.081858 7.369675 8.334123 27 C 6.083627 9.195716 10.124794 8.699621 9.670741 28 C 6.771236 9.509516 10.016705 9.166796 10.146219 29 C 6.299688 8.790049 8.829665 8.412436 9.382624 30 C 4.983840 7.644896 7.617832 7.029076 7.998675 31 C 8.201456 10.770034 11.273604 10.593135 11.572494 32 H 7.344889 6.952149 5.484235 4.581055 3.628877 33 H 7.405179 7.244638 2.704378 4.915673 4.562571 34 H 3.021818 2.588137 4.470169 2.446276 2.848757 35 H 6.253540 2.678360 4.492657 6.023045 6.396036 36 H 3.736233 5.610196 3.080673 3.329115 4.064904 37 H 2.446171 6.671704 8.122822 5.281423 6.152207 38 H 4.436254 8.101703 9.417583 7.231718 8.163587 39 H 6.781618 9.949030 11.138488 9.495738 10.454187 40 H 7.123348 9.274751 8.971271 9.024801 9.977315 41 H 4.914167 7.233296 6.693608 6.572336 7.514827 42 H 5.277917 6.488179 2.223451 3.351338 3.508536 43 H 4.675477 6.978539 3.801551 2.605869 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206071 6.633503 6.149436 0.000000 10 N 15.709123 14.235895 13.659395 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439639 12 C 1.319465 2.198256 1.341084 7.206124 14.606438 13 C 3.609266 2.432315 1.453140 4.883702 12.305915 14 C 4.483621 2.897374 2.443701 3.775355 11.366886 15 C 4.979088 3.820506 3.322887 3.616142 10.990152 16 C 5.603396 4.325789 4.244952 4.047965 11.164854 17 C 6.213397 5.297467 5.185948 4.847236 11.416543 18 C 6.500175 5.970753 5.560332 5.113777 11.274197 19 C 5.738712 5.446320 4.776192 5.062180 11.470813 20 C 4.827305 4.349563 3.566901 4.539913 11.489791 21 C 5.803854 4.365339 3.776259 2.407746 9.942120 22 C 7.095666 5.406099 5.046495 1.298624 8.870133 23 C 9.185050 7.243854 7.167198 2.301982 7.770078 24 C 9.314520 7.569934 7.250276 1.377212 6.861947 25 C 10.647167 8.982330 8.575868 2.457462 5.387564 26 C 11.821605 10.041546 9.746359 3.742175 4.826969 27 C 13.057444 11.341240 10.977094 4.877124 3.506036 28 C 13.241719 11.693385 11.178228 5.071625 2.591407 29 C 12.212084 10.805457 10.180837 4.217511 3.507910 30 C 10.884261 9.434219 8.843459 2.833375 4.829400 31 C 14.601940 13.098168 12.545889 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130205 7.348902 14.522731 34 H 5.891913 4.292577 4.494131 4.143774 11.261418 35 H 7.545158 7.054342 6.641088 5.534019 11.012389 36 H 6.065608 4.910973 4.057119 2.556406 9.688552 37 H 10.036433 8.012956 8.054078 3.344586 7.738189 38 H 11.858621 9.955068 9.802359 4.101971 5.627791 39 H 13.965196 12.178645 11.883598 5.842836 3.485909 40 H 12.534153 11.280828 10.550564 4.846626 3.489213 41 H 10.109398 8.807066 8.109397 2.452043 5.647630 42 H 3.933077 3.308094 2.067046 4.951130 12.110993 43 H 4.152174 2.771941 2.082400 5.052840 12.335041 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540739 0.000000 14 C 4.075174 3.610769 1.516144 0.000000 15 C 4.745276 4.148141 2.689212 1.559068 0.000000 16 C 5.149743 5.060934 3.900203 2.590422 1.483216 17 C 5.901264 5.761776 4.990850 3.821352 2.454761 18 C 6.482986 5.909518 5.304305 4.364450 2.818431 19 C 5.934562 4.986819 4.492690 3.866262 2.424448 20 C 4.979188 3.930338 3.169306 2.667261 1.473139 21 C 5.513115 4.808523 2.595698 1.470995 1.576550 22 C 6.628352 6.181033 3.869447 2.619280 2.688815 23 C 8.499574 8.397461 6.063953 4.791382 4.901577 24 C 8.811912 8.385905 6.018199 4.834594 4.749608 25 C 10.215440 9.658276 7.290319 6.184933 5.985376 26 C 11.294870 10.883313 8.485641 7.339871 7.199672 27 C 12.588264 12.073459 9.681051 8.584644 8.373835 28 C 12.909647 12.179284 9.843976 8.843319 8.524161 29 C 11.984769 11.104873 8.840712 7.917747 7.532768 30 C 10.620404 9.802183 7.516731 6.550372 6.205335 31 C 14.307136 13.514990 11.199291 10.235779 9.880958 32 H 1.080485 3.134299 4.463472 4.898275 5.531674 33 H 3.148315 1.079842 2.883102 4.049059 4.420967 34 H 5.199404 5.468761 4.173129 2.767750 2.221615 35 H 7.550248 6.961055 6.335666 5.358981 3.802494 36 H 5.990910 4.920181 2.755597 2.180561 2.208130 37 H 9.262750 9.314581 7.004137 5.731684 5.879485 38 H 11.217459 11.002321 8.604431 7.405424 7.370661 39 H 13.435948 13.014332 10.604749 9.483080 9.309719 40 H 12.417723 11.380665 9.210479 8.390042 7.932112 41 H 9.948837 8.986715 6.786642 5.913575 5.501583 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185801 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734861 4.061695 3.635575 2.647831 22 C 3.126720 4.172561 4.688119 4.609438 3.885940 23 C 4.788984 5.656706 6.388795 6.668642 6.161768 24 C 4.881494 5.633268 6.062117 6.221285 5.788945 25 C 6.133650 6.713282 6.954214 7.133639 6.847716 26 C 7.192507 7.748809 8.099807 8.398709 8.144026 27 C 8.398774 8.854430 9.072017 9.367111 9.201455 28 C 8.691162 9.058955 9.053581 9.246738 9.154678 29 C 7.844332 8.197015 8.049678 8.119229 8.028306 30 C 6.538656 6.990765 6.940393 6.986007 6.796485 31 C 10.052838 10.349847 10.260946 10.456590 10.431963 32 H 5.707297 6.396446 7.105509 6.703251 5.843664 33 H 5.499236 6.099089 5.993741 4.899115 3.900046 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376971 3.700227 2.720746 37 H 5.620605 6.437064 7.257032 7.639037 7.172956 38 H 7.232924 7.853115 8.386865 8.761617 8.454669 39 H 9.252325 9.702847 9.991364 10.350661 10.192277 40 H 8.343469 8.616106 8.291206 8.269917 8.245921 41 H 5.998946 6.437003 6.243027 6.144045 5.941688 42 H 4.295639 5.226571 5.241829 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280594 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214923 4.270556 2.796158 29 C 6.472912 5.509849 4.953687 3.761356 2.419432 30 C 5.114793 4.125739 3.772326 2.483433 1.398198 31 C 8.819982 7.723163 6.625726 5.704826 4.230439 32 H 6.346467 7.349429 9.047314 9.483746 10.918718 33 H 5.014457 6.460415 8.787081 8.611531 9.788016 34 H 2.965862 3.099625 4.347834 4.738507 6.080132 35 H 4.882070 5.318202 6.780128 6.366881 7.077232 36 H 1.084846 2.122314 4.471730 3.899889 4.927738 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306636 4.853571 2.728391 2.737251 2.159563 39 H 8.227491 6.870789 5.070038 4.651818 3.402507 40 H 6.926180 6.141511 5.894715 4.628747 3.402129 41 H 4.449030 3.719559 4.034856 2.670156 2.141784 42 H 2.762321 4.151345 6.480841 6.206921 7.346632 43 H 3.051539 4.062906 6.029333 6.066408 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654645 12.787392 11.411863 33 H 11.073936 12.193848 12.177018 11.026323 9.779100 34 H 6.997210 8.275390 8.737832 8.029965 6.705500 35 H 8.162046 9.020639 8.931288 7.955870 6.972253 36 H 6.257565 7.314518 7.289793 6.190079 4.902490 37 H 2.915355 4.251228 5.292358 5.314228 4.314693 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624336 9.729939 9.737911 8.631959 7.368852 43 H 8.451793 9.652908 9.877443 8.943491 7.634801 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464028 4.163096 0.000000 34 H 10.130265 5.620925 6.059269 0.000000 35 H 10.053606 8.144781 6.989102 4.186854 0.000000 36 H 8.603516 6.919807 4.897446 3.974546 5.127155 37 H 6.632548 9.730290 9.760053 5.053164 7.592920 38 H 4.580538 11.775565 11.293642 6.877965 8.504114 39 H 2.671744 14.059966 13.175717 9.049477 9.917556 40 H 2.673083 13.269107 11.201491 8.647867 8.139858 41 H 4.596757 10.792085 8.889388 6.311620 6.322268 42 H 11.039100 5.196736 2.577365 4.781784 6.217929 43 H 11.230178 4.791359 3.556576 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621736 2.248045 0.000000 39 H 8.318575 4.700131 2.453234 0.000000 40 H 6.499415 6.335963 4.949131 4.294179 0.000000 41 H 4.083106 4.785247 4.287364 4.948671 2.478736 42 H 2.504247 7.485124 8.874429 10.706427 8.879160 43 H 3.185299 6.905719 8.515549 10.536061 9.359176 41 42 43 41 H 0.000000 42 H 6.531269 0.000000 43 H 6.982016 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185736 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571487435 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1043 321. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3052 2909. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000821 0.000000082 -0.000000241 2 9 0.000000329 0.000001395 -0.000000280 3 9 0.000000867 -0.000000258 0.000000388 4 8 -0.000000446 -0.000000095 -0.000000103 5 1 -0.000000478 -0.000000130 -0.000000123 6 7 0.000000445 -0.000000572 0.000000176 7 7 -0.000000252 -0.000000268 -0.000000017 8 7 0.000000096 -0.000000661 0.000000249 9 7 -0.000000158 -0.000000058 0.000000064 10 7 -0.000000062 0.000000055 -0.000000018 11 6 -0.000000023 -0.000000290 0.000000091 12 6 0.000000547 -0.000000668 0.000000354 13 6 0.000000050 -0.000000691 0.000000198 14 6 -0.000000032 -0.000000221 0.000000022 15 6 0.000000328 0.000000113 0.000000047 16 6 0.000000313 0.000000558 -0.000000069 17 6 0.000000394 0.000000905 -0.000000107 18 6 0.000000982 0.000001005 0.000000072 19 6 0.000001180 0.000000419 0.000000262 20 6 0.000000862 0.000000134 0.000000137 21 6 0.000000078 -0.000000220 0.000000003 22 6 -0.000000261 -0.000000108 -0.000000073 23 6 -0.000000852 0.000000188 -0.000000292 24 6 -0.000000489 0.000000023 -0.000000177 25 6 -0.000000412 0.000000045 -0.000000145 26 6 -0.000000841 0.000000193 -0.000000275 27 6 -0.000000726 0.000000280 -0.000000237 28 6 -0.000000239 0.000000044 -0.000000071 29 6 0.000000141 -0.000000171 0.000000153 30 6 0.000000086 -0.000000103 0.000000079 31 6 -0.000000167 -0.000000039 -0.000000159 32 1 -0.000000201 -0.000000141 -0.000000015 33 1 0.000000832 -0.000000777 0.000000442 34 1 -0.000000195 0.000000668 -0.000000243 35 1 0.000001091 0.000001166 0.000000085 36 1 0.000000295 -0.000000459 0.000000212 37 1 -0.000001156 0.000000317 -0.000000421 38 1 -0.000001118 0.000000291 -0.000000400 39 1 -0.000000968 0.000000286 -0.000000364 40 1 0.000000467 -0.000000232 0.000000179 41 1 0.000000323 -0.000000207 0.000000135 42 1 0.000000389 -0.000000846 0.000000314 43 1 -0.000000196 -0.000000951 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001395 RMS 0.000000464 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 0.000000096 Search for a local minimum. Step number 161 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= -1.68D-11 DEPred=-1.68D-12 R= 1.00D+01 Trust test= 1.00D+01 RLast= 6.29D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.21172807D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28630 0.71370 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 -0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 -0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.436259D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681389 5.296130 7.291148 2 9 0 -1.137536 7.904980 3.756141 3 9 0 3.818342 9.714343 3.895152 4 8 0 3.133411 5.687220 4.876699 5 1 0 3.391164 5.429056 3.965720 6 7 0 5.358894 7.366270 0.981250 7 7 0 4.540812 5.973097 2.545045 8 7 0 5.011683 7.104872 3.122679 9 7 0 2.004546 7.550156 8.468183 10 7 0 -0.402231 9.353919 15.460036 11 6 0 4.769151 6.181545 1.262315 12 6 0 5.489054 7.920808 2.171432 13 6 0 4.924411 7.275549 4.563120 14 6 0 3.515679 7.001730 5.052189 15 6 0 2.372608 8.051827 4.905973 16 6 0 1.032753 7.532420 4.538638 17 6 0 0.076635 8.366331 4.096377 18 6 0 0.271813 9.798971 4.214814 19 6 0 1.548626 10.216396 4.189288 20 6 0 2.585968 9.405626 4.365746 21 6 0 3.013393 7.630613 6.283465 22 6 0 2.262698 6.939592 7.351495 23 6 0 1.047657 5.495998 8.873051 24 6 0 1.313251 6.747719 9.348477 25 6 0 0.937737 7.291096 10.666802 26 6 0 0.270405 6.511220 11.617348 27 6 0 -0.076453 7.036797 12.849078 28 6 0 0.242491 8.363440 13.153810 29 6 0 0.909813 9.151761 12.213022 30 6 0 1.251899 8.616318 10.983106 31 6 0 -0.114379 8.912077 14.430058 32 1 0 4.500590 5.453289 0.510673 33 1 0 5.907919 8.892259 2.387980 34 1 0 0.829470 6.475459 4.642599 35 1 0 -0.577681 10.416202 4.500413 36 1 0 3.614101 8.436812 6.691000 37 1 0 0.524803 4.685880 9.358430 38 1 0 0.017777 5.479891 11.399552 39 1 0 -0.593187 6.425039 13.579409 40 1 0 1.156753 10.180268 12.449834 41 1 0 1.768684 9.220189 10.248034 42 1 0 5.254244 8.281135 4.805013 43 1 0 5.585845 6.551695 5.046406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220030 0.000000 3 F 5.968246 5.277674 0.000000 4 O 2.844448 4.941164 4.201224 0.000000 5 H 3.741587 5.165583 4.307104 0.981309 0.000000 6 N 7.591069 7.084761 4.046922 4.790251 4.065934 7 N 5.582121 6.119034 4.042484 2.738451 1.906827 8 N 5.633696 6.233325 2.971551 2.935000 2.478942 9 N 2.563294 5.674674 5.374586 4.200432 5.166619 10 N 9.356167 11.816144 12.316237 11.745317 12.724532 11 C 6.831183 6.639153 4.507386 3.997971 3.126257 12 C 6.899183 6.813461 2.996541 4.225687 3.718795 13 C 4.677331 6.147732 2.759943 2.414291 2.473311 14 C 3.359557 4.914062 2.964559 1.380167 1.915521 15 C 3.709542 3.696591 2.424019 2.484158 2.966556 16 C 3.605278 2.336933 3.596438 2.816347 3.211616 17 C 4.712529 1.342690 3.982210 4.138891 4.430661 18 C 5.632611 2.404963 3.561912 5.053052 5.374807 19 C 5.817919 3.570115 2.343115 4.847423 5.134545 20 C 5.124860 4.060547 1.354810 3.793060 4.076943 21 C 2.870447 4.867531 3.270155 2.402118 3.218929 22 C 1.744284 5.041839 4.697402 2.907094 3.875387 23 C 1.715803 6.063087 7.088766 4.511958 5.438603 24 C 2.544649 6.214485 6.694408 4.943121 5.918671 25 C 3.990984 7.241606 7.747597 6.396773 7.375026 26 C 4.709918 8.106999 9.081859 7.369676 8.334124 27 C 6.083627 9.195713 10.124795 8.699622 9.670742 28 C 6.771236 9.509514 10.016706 9.166796 10.146219 29 C 6.299688 8.790048 8.829666 8.412436 9.382624 30 C 4.983840 7.644895 7.617833 7.029076 7.998675 31 C 8.201456 10.770032 11.273605 10.593135 11.572495 32 H 7.344891 6.952144 5.484227 4.581056 3.628878 33 H 7.405184 7.244655 2.704389 4.915677 4.562575 34 H 3.021819 2.588137 4.470168 2.446276 2.848754 35 H 6.253538 2.678360 4.492657 6.023045 6.396034 36 H 3.736233 5.610196 3.080676 3.329115 4.064904 37 H 2.446171 6.671703 8.122823 5.281423 6.152208 38 H 4.436255 8.101699 9.417584 7.231720 8.163589 39 H 6.781619 9.949026 11.138489 9.495739 10.454188 40 H 7.123348 9.274750 8.971272 9.024801 9.977314 41 H 4.914167 7.233296 6.693609 6.572336 7.514826 42 H 5.277917 6.488179 2.223453 3.351338 3.508537 43 H 4.675477 6.978540 3.801552 2.605868 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633501 6.149436 0.000000 10 N 15.709124 14.235893 13.659394 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439639 12 C 1.319465 2.198255 1.341084 7.206126 14.606438 13 C 3.609266 2.432316 1.453140 4.883701 12.305914 14 C 4.483623 2.897371 2.443701 3.775356 11.366886 15 C 4.979091 3.820499 3.322887 3.616142 10.990151 16 C 5.603402 4.325782 4.244952 4.047965 11.164854 17 C 6.213405 5.297460 5.185948 4.847234 11.416541 18 C 6.500182 5.970746 5.560332 5.113774 11.274193 19 C 5.738717 5.446312 4.776191 5.062178 11.470810 20 C 4.827308 4.349555 3.566900 4.539913 11.489791 21 C 5.803856 4.365336 3.776259 2.407746 9.942119 22 C 7.095669 5.406097 5.046496 1.298624 8.870133 23 C 9.185053 7.243854 7.167199 2.301982 7.770078 24 C 9.314522 7.569933 7.250277 1.377212 6.861947 25 C 10.647169 8.982329 8.575868 2.457462 5.387564 26 C 11.821608 10.041546 9.746360 3.742175 4.826969 27 C 13.057446 11.341239 10.977094 4.877124 3.506036 28 C 13.241721 11.693384 11.178228 5.071624 2.591407 29 C 12.212085 10.805455 10.180836 4.217511 3.507909 30 C 10.884262 9.434217 8.843458 2.833375 4.829400 31 C 14.601941 13.098166 12.545888 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130205 7.348906 14.522733 34 H 5.891918 4.292571 4.494131 4.143775 11.261419 35 H 7.545165 7.054334 6.641088 5.534015 11.012383 36 H 6.065608 4.910970 4.057118 2.556405 9.688551 37 H 10.036438 8.012957 8.054079 3.344586 7.738190 38 H 11.858624 9.955069 9.802360 4.101971 5.627791 39 H 13.965199 12.178645 11.883599 5.842836 3.485909 40 H 12.534153 11.280824 10.550562 4.846626 3.489212 41 H 10.109398 8.807063 8.109395 2.452042 5.647629 42 H 3.933077 3.308093 2.067046 4.951130 12.110991 43 H 4.152172 2.771945 2.082400 5.052840 12.335040 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610772 1.516144 0.000000 15 C 4.745273 4.148146 2.689211 1.559068 0.000000 16 C 5.149741 5.060942 3.900203 2.590422 1.483216 17 C 5.901262 5.761786 4.990850 3.821352 2.454761 18 C 6.482983 5.909527 5.304305 4.364450 2.818431 19 C 5.934558 4.986827 4.492690 3.866261 2.424448 20 C 4.979183 3.930344 3.169306 2.667261 1.473139 21 C 5.513115 4.808526 2.595698 1.470995 1.576550 22 C 6.628353 6.181036 3.869447 2.619281 2.688815 23 C 8.499576 8.397464 6.063953 4.791382 4.901577 24 C 8.811913 8.385907 6.018199 4.834594 4.749608 25 C 10.215440 9.658278 7.290319 6.184933 5.985375 26 C 11.294871 10.883315 8.485641 7.339872 7.199672 27 C 12.588265 12.073461 9.681051 8.584645 8.373834 28 C 12.909647 12.179285 9.843975 8.843319 8.524161 29 C 11.984768 11.104874 8.840711 7.917746 7.532768 30 C 10.620403 9.802184 7.516730 6.550371 6.205335 31 C 14.307135 13.514991 11.199290 10.235779 9.880957 32 H 1.080485 3.134299 4.463472 4.898273 5.531669 33 H 3.148315 1.079842 2.883101 4.049064 4.420977 34 H 5.199403 5.468767 4.173128 2.767750 2.221615 35 H 7.550246 6.961065 6.335665 5.358981 3.802493 36 H 5.990909 4.920183 2.755597 2.180561 2.208130 37 H 9.262752 9.314584 7.004137 5.731685 5.879486 38 H 11.217462 11.002324 8.604432 7.405425 7.370661 39 H 13.435950 13.014334 10.604749 9.483081 9.309718 40 H 12.417720 11.380665 9.210477 8.390041 7.932112 41 H 9.948835 8.986715 6.786641 5.913574 5.501583 42 H 4.146601 2.668467 1.085590 2.172690 2.892508 43 H 3.888874 3.185798 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734860 4.061694 3.635574 2.647831 22 C 3.126719 4.172560 4.688117 4.609437 3.885940 23 C 4.788984 5.656705 6.388793 6.668640 6.161768 24 C 4.881494 5.633266 6.062114 6.221283 5.788945 25 C 6.133650 6.713279 6.954211 7.133636 6.847716 26 C 7.192507 7.748806 8.099803 8.398706 8.144025 27 C 8.398773 8.854427 9.072013 9.367108 9.201454 28 C 8.691162 9.058953 9.053578 9.246735 9.154677 29 C 7.844332 8.197013 8.049674 8.119227 8.028305 30 C 6.538656 6.990764 6.940390 6.986005 6.796484 31 C 10.052837 10.349845 10.260942 10.456586 10.431962 32 H 5.707292 6.396441 7.105502 6.703245 5.843657 33 H 5.499249 6.099106 5.993759 4.899131 3.900059 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387562 4.376970 3.700226 2.720746 37 H 5.620605 6.437063 7.257031 7.639035 7.172956 38 H 7.232923 7.853112 8.386861 8.761614 8.454668 39 H 9.252324 9.702843 9.991360 10.350658 10.192276 40 H 8.343470 8.616105 8.291204 8.269915 8.245920 41 H 5.998947 6.437002 6.243025 6.144043 5.941688 42 H 4.295639 5.226572 5.241830 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280594 5.975324 4.409816 3.777440 2.419830 28 C 7.444231 6.306778 5.214923 4.270556 2.796158 29 C 6.472912 5.509849 4.953687 3.761356 2.419432 30 C 5.114792 4.125739 3.772326 2.483432 1.398198 31 C 8.819982 7.723163 6.625726 5.704826 4.230439 32 H 6.346465 7.349428 9.047316 9.483747 10.918718 33 H 5.014462 6.460420 8.787086 8.611535 9.788019 34 H 2.965862 3.099625 4.347835 4.738508 6.080132 35 H 4.882069 5.318199 6.780125 6.366877 7.077227 36 H 1.084846 2.122314 4.471730 3.899889 4.927738 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306636 4.853571 2.728391 2.737252 2.159563 39 H 8.227491 6.870789 5.070038 4.651818 3.402507 40 H 6.926179 6.141511 5.894715 4.628747 3.402129 41 H 4.449029 3.719558 4.034855 2.670156 2.141784 42 H 2.762320 4.151344 6.480841 6.206920 7.346631 43 H 3.051539 4.062906 6.029333 6.066408 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931970 13.254926 13.654644 12.787390 11.411861 33 H 11.073939 12.193851 12.177020 11.026325 9.779103 34 H 6.997210 8.275391 8.737834 8.029966 6.705501 35 H 8.162040 9.020633 8.931282 7.955865 6.972249 36 H 6.257565 7.314517 7.289792 6.190078 4.902489 37 H 2.915355 4.251229 5.292359 5.314229 4.314693 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624335 9.729938 9.737909 8.631956 7.368850 43 H 8.451794 9.652908 9.877442 8.943490 7.634800 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464029 4.163096 0.000000 34 H 10.130267 5.620922 6.059279 0.000000 35 H 10.053601 8.144775 6.989119 4.186854 0.000000 36 H 8.603515 6.919805 4.897449 3.974546 5.127153 37 H 6.632549 9.730293 9.760058 5.053165 7.592918 38 H 4.580538 11.775567 11.293646 6.877965 8.504108 39 H 2.671745 14.059968 13.175720 9.049478 9.917549 40 H 2.673083 13.269104 11.201493 8.647869 8.139854 41 H 4.596757 10.792083 8.889390 6.311622 6.322265 42 H 11.039098 5.196735 2.577365 4.781784 6.217929 43 H 11.230177 4.791361 3.556571 4.774094 7.295312 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621736 2.248045 0.000000 39 H 8.318574 4.700131 2.453234 0.000000 40 H 6.499413 6.335964 4.949131 4.294179 0.000000 41 H 4.083104 4.785247 4.287364 4.948671 2.478736 42 H 2.504246 7.485124 8.874429 10.706426 8.879157 43 H 3.185299 6.905720 8.515551 10.536062 9.359174 41 42 43 41 H 0.000000 42 H 6.531266 0.000000 43 H 6.982014 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185735 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571649135 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000004 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2155 423. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 550. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2727 91. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 2 cycles NFock= 2 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 -0.000000829 0.000000093 -0.000000247 2 9 0.000000396 0.000001429 -0.000000219 3 9 0.000001009 -0.000000258 0.000000345 4 8 -0.000000494 -0.000000094 -0.000000061 5 1 -0.000000463 -0.000000141 -0.000000163 6 7 0.000000258 -0.000000497 0.000000320 7 7 -0.000000050 -0.000000552 0.000000011 8 7 0.000000141 -0.000000541 0.000000281 9 7 -0.000000124 -0.000000043 0.000000065 10 7 -0.000000165 0.000000076 0.000000121 11 6 0.000000077 -0.000000256 0.000000064 12 6 0.000000438 -0.000000587 0.000000086 13 6 0.000000046 -0.000000709 0.000000232 14 6 -0.000000026 -0.000000277 0.000000048 15 6 0.000000332 0.000000126 0.000000105 16 6 0.000000249 0.000000569 -0.000000028 17 6 0.000000349 0.000000945 -0.000000184 18 6 0.000001081 0.000000996 0.000000077 19 6 0.000001071 0.000000392 0.000000176 20 6 0.000000719 0.000000182 0.000000206 21 6 0.000000080 -0.000000226 -0.000000045 22 6 -0.000000256 -0.000000109 -0.000000048 23 6 -0.000000862 0.000000178 -0.000000323 24 6 -0.000000470 -0.000000011 -0.000000207 25 6 -0.000000390 0.000000033 -0.000000144 26 6 -0.000000770 0.000000153 -0.000000153 27 6 -0.000000587 0.000000464 -0.000000126 28 6 -0.000000287 0.000000087 0.000000056 29 6 -0.000000076 -0.000000250 0.000000270 30 6 0.000000001 0.000000020 0.000000100 31 6 0.000000013 -0.000000213 -0.000000640 32 1 -0.000000175 -0.000000161 0.000000014 33 1 0.000000769 -0.000000783 0.000000445 34 1 -0.000000208 0.000000651 -0.000000208 35 1 0.000001118 0.000001148 0.000000048 36 1 0.000000302 -0.000000443 0.000000218 37 1 -0.000001167 0.000000323 -0.000000417 38 1 -0.000001061 0.000000258 -0.000000398 39 1 -0.000000896 0.000000273 -0.000000398 40 1 0.000000412 -0.000000253 0.000000124 41 1 0.000000276 -0.000000195 0.000000100 42 1 0.000000403 -0.000000824 0.000000314 43 1 -0.000000184 -0.000000975 0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001429 RMS 0.000000461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000482 RMS 0.000000072 Search for a local minimum. Step number 162 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 4.91D-11 DEPred=-6.44D-12 R=-7.63D+00 Trust test=-7.63D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-6.80640371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87248 0.12752 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 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-0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14109 0.00000 -0.00000 -0.00000 -0.00000 3.14109 D111 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D112 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 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 0.000021 0.000004 NO Predicted change in Energy=-2.099776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681379 5.296138 7.291143 2 9 0 -1.137532 7.904975 3.756122 3 9 0 3.818343 9.714352 3.895160 4 8 0 3.133413 5.687226 4.876700 5 1 0 3.391182 5.429054 3.965728 6 7 0 5.358869 7.366266 0.981249 7 7 0 4.540851 5.973074 2.545062 8 7 0 5.011686 7.104871 3.122684 9 7 0 2.004545 7.550159 8.468184 10 7 0 -0.402215 9.353907 15.460047 11 6 0 4.769171 6.181522 1.262329 12 6 0 5.489019 7.920818 2.171426 13 6 0 4.924412 7.275557 4.563123 14 6 0 3.515679 7.001736 5.052190 15 6 0 2.372606 8.051831 4.905971 16 6 0 1.032753 7.532422 4.538632 17 6 0 0.076636 8.366329 4.096362 18 6 0 0.271810 9.798970 4.214797 19 6 0 1.548622 10.216399 4.189277 20 6 0 2.585965 9.405630 4.365744 21 6 0 3.013389 7.630619 6.283464 22 6 0 2.262694 6.939597 7.351494 23 6 0 1.047648 5.496004 8.873046 24 6 0 1.313247 6.747722 9.348476 25 6 0 0.937737 7.291097 10.666804 26 6 0 0.270388 6.511225 11.617341 27 6 0 -0.076466 7.036799 12.849074 28 6 0 0.242499 8.363435 13.153816 29 6 0 0.909838 9.151751 12.213036 30 6 0 1.251919 8.616311 10.983118 31 6 0 -0.114367 8.912068 14.430066 32 1 0 4.500631 5.453250 0.510695 33 1 0 5.907849 8.892286 2.387964 34 1 0 0.829472 6.475460 4.642594 35 1 0 -0.577687 10.416200 4.500390 36 1 0 3.614094 8.436820 6.690999 37 1 0 0.524793 4.685886 9.358424 38 1 0 0.017742 5.479902 11.399536 39 1 0 -0.593213 6.425045 13.579397 40 1 0 1.156793 10.180252 12.449856 41 1 0 1.768717 9.220179 10.248052 42 1 0 5.254241 8.281145 4.805012 43 1 0 5.585847 6.551707 5.046413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220026 0.000000 3 F 5.968243 5.277677 0.000000 4 O 2.844448 4.941162 4.201225 0.000000 5 H 3.741587 5.165595 4.307113 0.981309 0.000000 6 N 7.591055 7.084726 4.046925 4.790237 4.065919 7 N 5.582124 6.119064 4.042517 2.738454 1.906827 8 N 5.633694 6.233321 2.971561 2.934996 2.478935 9 N 2.563294 5.674687 5.374583 4.200431 5.166620 10 N 9.356166 11.816173 12.316234 11.745316 12.724531 11 C 6.831176 6.639160 4.507412 3.997964 3.126249 12 C 6.899171 6.813419 2.996528 4.225674 3.718780 13 C 4.677333 6.147730 2.759943 2.414291 2.473306 14 C 3.359557 4.914062 2.964559 1.380167 1.915523 15 C 3.709539 3.696591 2.424019 2.484158 2.966566 16 C 3.605274 2.336933 3.596440 2.816347 3.211629 17 C 4.712526 1.342690 3.982212 4.138890 4.430673 18 C 5.632609 2.404963 3.561912 5.053051 5.374819 19 C 5.817917 3.570116 2.343115 4.847424 5.134556 20 C 5.124857 4.060546 1.354811 3.793060 4.076953 21 C 2.870447 4.867533 3.270151 2.402118 3.218931 22 C 1.744284 5.041844 4.697398 2.907093 3.875389 23 C 1.715803 6.063091 7.088763 4.511958 5.438603 24 C 2.544649 6.214498 6.694404 4.943120 5.918671 25 C 3.990984 7.241624 7.747594 6.396772 7.375026 26 C 4.709918 8.107006 9.081854 7.369676 8.334124 27 C 6.083627 9.195726 10.124791 8.699621 9.670742 28 C 6.771235 9.509539 10.016704 9.166795 10.146219 29 C 6.299688 8.790084 8.829665 8.412434 9.382624 30 C 4.983840 7.644929 7.617832 7.029074 7.998675 31 C 8.201456 10.770059 11.273602 10.593133 11.572494 32 H 7.344885 6.952168 5.484260 4.581051 3.628872 33 H 7.405167 7.244587 2.704343 4.915660 4.562557 34 H 3.021814 2.588137 4.470170 2.446275 2.848766 35 H 6.253536 2.678359 4.492657 6.023044 6.396046 36 H 3.736234 5.610198 3.080669 3.329115 4.064905 37 H 2.446171 6.671706 8.122819 5.281423 6.152208 38 H 4.436255 8.101693 9.417578 7.231720 8.163589 39 H 6.781618 9.949031 11.138483 9.495739 10.454187 40 H 7.123348 9.274795 8.971272 9.024799 9.977314 41 H 4.914167 7.233340 6.693610 6.572334 7.514826 42 H 5.277921 6.488176 2.223447 3.351338 3.508533 43 H 4.675482 6.978539 3.801549 2.605870 2.691613 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206065 6.633508 6.149435 0.000000 10 N 15.709118 14.235897 13.659393 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439639 12 C 1.319465 2.198256 1.341084 7.206116 14.606431 13 C 3.609266 2.432314 1.453140 4.883700 12.305910 14 C 4.483614 2.897381 2.443700 3.775355 11.366885 15 C 4.979077 3.820525 3.322889 3.616145 10.990157 16 C 5.603378 4.325811 4.244951 4.047972 11.164867 17 C 6.213375 5.297492 5.185947 4.847246 11.416564 18 C 6.500157 5.970779 5.560333 5.113787 11.274219 19 C 5.738700 5.446346 4.776195 5.062188 11.470828 20 C 4.827298 4.349587 3.566905 4.539916 11.489797 21 C 5.803847 4.365347 3.776259 2.407746 9.942119 22 C 7.095658 5.406104 5.046495 1.298624 8.870133 23 C 9.185040 7.243856 7.167197 2.301982 7.770077 24 C 9.314512 7.569937 7.250275 1.377212 6.861946 25 C 10.647160 8.982333 8.575866 2.457462 5.387563 26 C 11.821598 10.041550 9.746359 3.742175 4.826968 27 C 13.057437 11.341243 10.977093 4.877124 3.506035 28 C 13.241713 11.693388 11.178226 5.071624 2.591407 29 C 12.212079 10.805461 10.180834 4.217511 3.507909 30 C 10.884255 9.434223 8.843456 2.833375 4.829400 31 C 14.601934 13.098170 12.545886 6.472141 1.157126 32 H 2.148866 2.100115 3.132334 8.599367 16.209138 33 H 2.146849 3.227253 2.130205 7.348889 14.522719 34 H 5.891894 4.292595 4.494129 4.143780 11.261429 35 H 7.545140 7.054368 6.641089 5.534031 11.012417 36 H 6.065605 4.910980 4.057120 2.556404 9.688549 37 H 10.036423 8.012958 8.054077 3.344586 7.738188 38 H 11.858613 9.955072 9.802361 4.101972 5.627790 39 H 13.965189 12.178648 11.883598 5.842836 3.485908 40 H 12.534149 11.280831 10.550559 4.846626 3.489212 41 H 10.109393 8.807070 8.109393 2.452042 5.647629 42 H 3.933079 3.308094 2.067046 4.951131 12.110990 43 H 4.152178 2.771929 2.082399 5.052835 12.335030 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540740 0.000000 14 C 4.075175 3.610759 1.516144 0.000000 15 C 4.745283 4.148123 2.689212 1.559069 0.000000 16 C 5.149749 5.060910 3.900203 2.590422 1.483215 17 C 5.901272 5.761748 4.990849 3.821352 2.454761 18 C 6.482998 5.909491 5.304304 4.364450 2.818431 19 C 5.934576 4.986796 4.492690 3.866262 2.424449 20 C 4.979202 3.930320 3.169307 2.667261 1.473139 21 C 5.513117 4.808515 2.595699 1.470995 1.576550 22 C 6.628352 6.181025 3.869447 2.619281 2.688816 23 C 8.499570 8.397452 6.063954 4.791382 4.901577 24 C 8.811911 8.385897 6.018199 4.834594 4.749610 25 C 10.215439 9.658269 7.290318 6.184933 5.985379 26 C 11.294868 10.883307 8.485642 7.339872 7.199672 27 C 12.588263 12.073453 9.681051 8.584645 8.373836 28 C 12.909647 12.179276 9.843972 8.843318 8.524166 29 C 11.984770 11.104865 8.840706 7.917745 7.532777 30 C 10.620405 9.802174 7.516724 6.550371 6.205344 31 C 14.307135 13.514982 11.199286 10.235778 9.880963 32 H 1.080485 3.134299 4.463470 4.898277 5.531687 33 H 3.148315 1.079842 2.883103 4.049045 4.420936 34 H 5.199406 5.468738 4.173128 2.767750 2.221615 35 H 7.550260 6.961028 6.335666 5.358982 3.802494 36 H 5.990913 4.920177 2.755598 2.180561 2.208130 37 H 9.262745 9.314573 7.004138 5.731685 5.879485 38 H 11.217456 11.002315 8.604436 7.405426 7.370657 39 H 13.435946 13.014326 10.604751 9.483081 9.309718 40 H 12.417725 11.380656 9.210470 8.390040 7.932123 41 H 9.948839 8.986705 6.786633 5.913573 5.501595 42 H 4.146603 2.668469 1.085590 2.172690 2.892507 43 H 3.888868 3.185811 1.093172 2.118527 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352193 1.328370 0.000000 21 C 2.641401 3.734863 4.061696 3.635576 2.647830 22 C 3.126722 4.172565 4.688123 4.609441 3.885940 23 C 4.788984 5.656708 6.388797 6.668643 6.161767 24 C 4.881499 5.633276 6.062125 6.221290 5.788947 25 C 6.133658 6.713294 6.954227 7.133647 6.847719 26 C 7.192508 7.748811 8.099810 8.398710 8.144025 27 C 8.398777 8.854437 9.072024 9.367115 9.201455 28 C 8.691173 9.058973 9.053600 9.246751 9.154683 29 C 7.844350 8.197043 8.049708 8.119251 8.028316 30 C 6.538673 6.990793 6.940422 6.986028 6.796494 31 C 10.052849 10.349867 10.260966 10.456604 10.431968 32 H 5.707311 6.396465 7.105532 6.703276 5.843686 33 H 5.499197 6.099041 5.993691 4.899068 3.900007 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323864 36 H 3.480509 4.387564 4.376973 3.700228 2.720745 37 H 5.620604 6.437065 7.257033 7.639037 7.172954 38 H 7.232917 7.853106 8.386857 8.761611 8.454664 39 H 9.252324 9.702847 9.991365 10.350661 10.192275 40 H 8.343492 8.616143 8.291246 8.269946 8.245934 41 H 5.998971 6.437040 6.243068 6.144075 5.941703 42 H 4.295637 5.226569 5.241828 4.225629 2.928672 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540080 1.474535 0.000000 26 C 6.101421 4.727603 3.027534 2.508233 1.398955 27 C 7.280594 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214923 4.270556 2.796158 29 C 6.472912 5.509849 4.953687 3.761357 2.419432 30 C 5.114793 4.125739 3.772326 2.483433 1.398198 31 C 8.819982 7.723162 6.625726 5.704825 4.230439 32 H 6.346471 7.349430 9.047311 9.483746 10.918720 33 H 5.014442 6.460402 8.787069 8.611519 9.788004 34 H 2.965862 3.099627 4.347834 4.738511 6.080139 35 H 4.882073 5.318207 6.780130 6.366891 7.077248 36 H 1.084846 2.122313 4.471731 3.899889 4.927737 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306637 4.853572 2.728391 2.737252 2.159563 39 H 8.227492 6.870789 5.070038 4.651818 3.402507 40 H 6.926179 6.141511 5.894715 4.628747 3.402129 41 H 4.449030 3.719558 4.034856 2.670156 2.141784 42 H 2.762322 4.151346 6.480844 6.206922 7.346632 43 H 3.051539 4.062906 6.029335 6.066405 7.330785 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781389 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717997 2.453081 1.434282 2.453907 3.719632 32 H 11.931968 13.254925 13.654647 12.787396 11.411867 33 H 11.073926 12.193838 12.177006 11.026309 9.779086 34 H 6.997210 8.275393 8.737843 8.029981 6.705516 35 H 8.162049 9.020648 8.931312 7.955908 6.972289 36 H 6.257566 7.314518 7.289790 6.190075 4.902486 37 H 2.915354 4.251228 5.292358 5.314228 4.314693 38 H 1.083926 2.129310 3.382717 3.865241 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400235 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624340 9.729941 9.737909 8.631954 7.368847 43 H 8.451795 9.652907 9.877434 8.943477 7.634787 31 32 33 34 35 31 C 0.000000 32 H 15.066868 0.000000 33 H 13.464015 4.163097 0.000000 34 H 10.130276 5.620935 6.059234 0.000000 35 H 10.053633 8.144805 6.989051 4.186854 0.000000 36 H 8.603513 6.919812 4.897436 3.974546 5.127157 37 H 6.632547 9.730285 9.760042 5.053164 7.592921 38 H 4.580537 11.775562 11.293634 6.877958 8.504104 39 H 2.671744 14.059965 13.175708 9.049477 9.917557 40 H 2.673082 13.269113 11.201476 8.647888 8.139908 41 H 4.596757 10.792091 8.889371 6.311642 6.322318 42 H 11.039097 5.196737 2.577367 4.781783 6.217928 43 H 11.230168 4.791351 3.556593 4.774095 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621739 2.248044 0.000000 39 H 8.318576 4.700130 2.453234 0.000000 40 H 6.499409 6.335964 4.949131 4.294179 0.000000 41 H 4.083099 4.785248 4.287364 4.948671 2.478736 42 H 2.504249 7.485127 8.874437 10.706431 8.879151 43 H 3.185298 6.905722 8.515558 10.536064 9.359157 41 42 43 41 H 0.000000 42 H 6.531260 0.000000 43 H 6.981996 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185731 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3569475625 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000007 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2744 1318. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3324 1223. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000766 0.000000224 -0.000000302 2 9 0.000000267 0.000001355 -0.000000253 3 9 0.000000787 -0.000000257 0.000000380 4 8 -0.000000436 -0.000000137 -0.000000112 5 1 -0.000000504 -0.000000135 -0.000000048 6 7 0.000000567 -0.000000481 0.000000102 7 7 -0.000000286 -0.000000151 0.000000130 8 7 0.000000099 -0.000000691 -0.000000140 9 7 -0.000000130 -0.000000179 -0.000000131 10 7 -0.000000030 -0.000000069 -0.000000283 11 6 -0.000000095 -0.000000387 0.000000070 12 6 0.000000568 -0.000000668 0.000000702 13 6 0.000000149 -0.000000642 0.000000229 14 6 -0.000000021 -0.000000402 0.000000077 15 6 0.000000192 0.000000247 0.000000057 16 6 0.000000062 0.000000655 -0.000000203 17 6 0.000000800 0.000001090 0.000000026 18 6 0.000000750 0.000000676 0.000000037 19 6 0.000001094 0.000000579 0.000000227 20 6 0.000001061 0.000000015 0.000000182 21 6 0.000000040 -0.000000212 0.000000227 22 6 -0.000000267 -0.000000073 -0.000000083 23 6 -0.000000835 0.000000174 -0.000000216 24 6 -0.000000506 0.000000133 -0.000000119 25 6 -0.000000411 0.000000079 -0.000000100 26 6 -0.000000692 0.000000167 -0.000000331 27 6 -0.000000700 -0.000000123 -0.000000348 28 6 -0.000000227 0.000000009 -0.000000157 29 6 0.000000213 0.000000044 -0.000000162 30 6 0.000000007 -0.000000198 -0.000000084 31 6 -0.000000348 0.000000287 0.000000581 32 1 -0.000000221 -0.000000163 -0.000000073 33 1 0.000000807 -0.000000867 0.000000371 34 1 -0.000000178 0.000000702 -0.000000218 35 1 0.000001180 0.000001169 0.000000046 36 1 0.000000305 -0.000000499 0.000000174 37 1 -0.000001170 0.000000273 -0.000000420 38 1 -0.000001050 0.000000292 -0.000000360 39 1 -0.000000944 0.000000253 -0.000000278 40 1 0.000000411 -0.000000146 0.000000199 41 1 0.000000256 -0.000000186 0.000000148 42 1 0.000000412 -0.000000826 0.000000309 43 1 -0.000000210 -0.000000931 0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001355 RMS 0.000000470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000079 Search for a local minimum. Step number 163 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 2.05D-11 DEPred=-2.10D-11 R=-9.75D-01 Trust test=-9.75D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-8.72506157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 -0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 0.00000 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R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78647 -0.00000 0.00000 -0.00000 -0.00000 2.78647 R37 2.64364 -0.00000 0.00000 -0.00000 -0.00000 2.64364 R38 2.64221 -0.00000 0.00000 -0.00000 -0.00000 2.64221 R39 2.61418 0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R41 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R44 2.71040 0.00000 0.00000 0.00000 0.00000 2.71040 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R47 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A1 1.55224 0.00000 0.00000 0.00000 0.00000 1.55224 A2 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A3 1.79634 -0.00000 0.00000 -0.00000 -0.00000 1.79634 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.90655 0.00000 0.00000 0.00000 0.00000 1.90655 A6 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A7 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28237 A8 1.95571 0.00000 0.00000 -0.00000 -0.00000 1.95571 A9 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A10 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A11 2.12562 0.00000 0.00000 0.00000 0.00000 2.12562 A12 1.92730 0.00000 0.00000 0.00000 0.00000 1.92730 A13 2.21085 -0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 -0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 -0.00000 0.00000 0.00000 0.00000 1.96963 A22 2.01142 -0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 0.00000 0.00000 -0.00000 -0.00000 2.00318 A24 2.12862 0.00000 0.00000 0.00000 0.00000 2.12862 A25 2.10606 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.950549D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681384 5.296130 7.291146 2 9 0 -1.137532 7.905007 3.756142 3 9 0 3.818358 9.714340 3.895161 4 8 0 3.133400 5.687218 4.876697 5 1 0 3.391147 5.429056 3.965715 6 7 0 5.358898 7.366265 0.981250 7 7 0 4.540794 5.973096 2.545037 8 7 0 5.011680 7.104862 3.122678 9 7 0 2.004546 7.550154 8.468183 10 7 0 -0.402244 9.353920 15.460032 11 6 0 4.769137 6.181547 1.262309 12 6 0 5.489065 7.920795 2.171435 13 6 0 4.924411 7.275535 4.563119 14 6 0 3.515677 7.001725 5.052189 15 6 0 2.372612 8.051831 4.905977 16 6 0 1.032754 7.532434 4.538641 17 6 0 0.076643 8.366351 4.096378 18 6 0 0.271829 9.798989 4.214816 19 6 0 1.548644 10.216407 4.189292 20 6 0 2.585982 9.405629 4.365752 21 6 0 3.013396 7.630609 6.283466 22 6 0 2.262697 6.939590 7.351495 23 6 0 1.047653 5.495998 8.873050 24 6 0 1.313250 6.747718 9.348477 25 6 0 0.937736 7.291095 10.666803 26 6 0 0.270452 6.511202 11.617368 27 6 0 -0.076409 7.036779 12.849097 28 6 0 0.242484 8.363439 13.153809 29 6 0 0.909760 9.151777 12.213001 30 6 0 1.251849 8.616332 10.983086 31 6 0 -0.114390 8.912077 14.430055 32 1 0 4.500566 5.453299 0.510664 33 1 0 5.907945 8.892239 2.387988 34 1 0 0.829464 6.475474 4.642602 35 1 0 -0.577661 10.416226 4.500413 36 1 0 3.614111 8.436803 6.691002 37 1 0 0.524795 4.685881 9.358428 38 1 0 0.017868 5.479859 11.399589 39 1 0 -0.593105 6.425008 13.579443 40 1 0 1.156661 10.180297 12.449797 41 1 0 1.768599 9.220216 10.248000 42 1 0 5.254251 8.281118 4.805015 43 1 0 5.585839 6.551674 5.046402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220037 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844445 4.941162 4.201225 0.000000 5 H 3.741583 5.165577 4.307104 0.981309 0.000000 6 N 7.591071 7.084764 4.046925 4.790256 4.065939 7 N 5.582119 6.119022 4.042481 2.738452 1.906829 8 N 5.633694 6.233323 2.971552 2.935001 2.478945 9 N 2.563294 5.674672 5.374584 4.200431 5.166618 10 N 9.356167 11.816134 12.316234 11.745317 12.724531 11 C 6.831183 6.639146 4.507384 3.997974 3.126261 12 C 6.899184 6.813467 2.996547 4.225691 3.718799 13 C 4.677328 6.147731 2.759944 2.414291 2.473313 14 C 3.359555 4.914062 2.964559 1.380167 1.915521 15 C 3.709544 3.696591 2.424019 2.484159 2.966556 16 C 3.605282 2.336933 3.596439 2.816347 3.211613 17 C 4.712536 1.342690 3.982210 4.138890 4.430656 18 C 5.632619 2.404962 3.561912 5.053051 5.374803 19 C 5.817924 3.570116 2.343115 4.847424 5.134543 20 C 5.124862 4.060547 1.354810 3.793061 4.076942 21 C 2.870447 4.867531 3.270153 2.402118 3.218929 22 C 1.744284 5.041840 4.697400 2.907092 3.875386 23 C 1.715803 6.063094 7.088766 4.511956 5.438600 24 C 2.544649 6.214488 6.694406 4.943119 5.918669 25 C 3.990984 7.241606 7.747595 6.396771 7.375024 26 C 4.709917 8.107033 9.081862 7.369672 8.334120 27 C 6.083627 9.195740 10.124797 8.699618 9.670739 28 C 6.771235 9.509507 10.016704 9.166795 10.146218 29 C 6.299688 8.790011 8.829659 8.412437 9.382625 30 C 4.983840 7.644857 7.617826 7.029077 7.998676 31 C 8.201456 10.770024 11.273603 10.593134 11.572494 32 H 7.344892 6.952133 5.484223 4.581059 3.628882 33 H 7.405186 7.244668 2.704403 4.915682 4.562580 34 H 3.021822 2.588136 4.470169 2.446276 2.848751 35 H 6.253548 2.678360 4.492657 6.023045 6.396030 36 H 3.736232 5.610197 3.080673 3.329114 4.064904 37 H 2.446171 6.671709 8.122822 5.281421 6.152205 38 H 4.436254 8.101764 9.417590 7.231712 8.163582 39 H 6.781618 9.949072 11.138493 9.495734 10.454183 40 H 7.123348 9.274691 8.971262 9.024804 9.977317 41 H 4.914167 7.233228 6.693596 6.572340 7.514829 42 H 5.277914 6.488180 2.223454 3.351338 3.508538 43 H 4.675472 6.978538 3.801553 2.605867 2.691622 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206075 6.633500 6.149437 0.000000 10 N 15.709127 14.235894 13.659398 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206128 14.606443 13 C 3.609266 2.432316 1.453141 4.883703 12.305919 14 C 4.483626 2.897369 2.443701 3.775356 11.366887 15 C 4.979095 3.820495 3.322888 3.616140 10.990148 16 C 5.603407 4.325775 4.244952 4.047962 11.164847 17 C 6.213407 5.297449 5.185946 4.847233 11.416534 18 C 6.500183 5.970735 5.560330 5.113776 11.274189 19 C 5.738718 5.446303 4.776190 5.062179 11.470807 20 C 4.827310 4.349548 3.566900 4.539912 11.489788 21 C 5.803858 4.365334 3.776259 2.407746 9.942120 22 C 7.095671 5.406096 5.046496 1.298624 8.870134 23 C 9.185056 7.243852 7.167198 2.301982 7.770077 24 C 9.314524 7.569932 7.250277 1.377211 6.861947 25 C 10.647171 8.982328 8.575868 2.457462 5.387564 26 C 11.821608 10.041541 9.746355 3.742174 4.826969 27 C 13.057447 11.341236 10.977091 4.877123 3.506037 28 C 13.241724 11.693384 11.178230 5.071625 2.591408 29 C 12.212089 10.805458 10.180844 4.217512 3.507909 30 C 10.884266 9.434220 8.843466 2.833376 4.829400 31 C 14.601944 13.098167 12.545891 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209133 33 H 2.146849 3.227252 2.130206 7.348911 14.522740 34 H 5.891925 4.292567 4.494133 4.143770 11.261410 35 H 7.545165 7.054323 6.641086 5.534019 11.012380 36 H 6.065609 4.910969 4.057118 2.556407 9.688555 37 H 10.036439 8.012955 8.054078 3.344586 7.738189 38 H 11.858623 9.955061 9.802350 4.101969 5.627792 39 H 13.965199 12.178639 11.883592 5.842835 3.485910 40 H 12.534159 11.280831 10.550574 4.846628 3.489212 41 H 10.109404 8.807070 8.109409 2.452045 5.647629 42 H 3.933076 3.308093 2.067045 4.951131 12.110996 43 H 4.152171 2.771948 2.082400 5.052842 12.335048 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610775 1.516144 0.000000 15 C 4.745272 4.148152 2.689212 1.559069 0.000000 16 C 5.149738 5.060948 3.900203 2.590422 1.483215 17 C 5.901256 5.761792 4.990850 3.821352 2.454760 18 C 6.482975 5.909532 5.304305 4.364450 2.818431 19 C 5.934551 4.986832 4.492691 3.866262 2.424448 20 C 4.979179 3.930350 3.169307 2.667261 1.473139 21 C 5.513114 4.808529 2.595698 1.470995 1.576550 22 C 6.628353 6.181039 3.869447 2.619280 2.688814 23 C 8.499577 8.397465 6.063951 4.791381 4.901578 24 C 8.811913 8.385909 6.018199 4.834593 4.749607 25 C 10.215441 9.658280 7.290320 6.184933 5.985374 26 C 11.294870 10.883314 8.485632 7.339869 7.199679 27 C 12.588264 12.073461 9.681045 8.584642 8.373840 28 C 12.909648 12.179289 9.843979 8.843319 8.524158 29 C 11.984770 11.104881 8.840723 7.917749 7.532756 30 C 10.620405 9.802191 7.516742 6.550375 6.205322 31 C 14.307136 13.514995 11.199294 10.235780 9.880954 32 H 1.080485 3.134299 4.463473 4.898273 5.531666 33 H 3.148314 1.079842 2.883101 4.049069 4.420988 34 H 5.199404 5.468775 4.173129 2.767750 2.221615 35 H 7.550237 6.961069 6.335667 5.358982 3.802494 36 H 5.990908 4.920183 2.755597 2.180561 2.208130 37 H 9.262753 9.314585 7.004135 5.731683 5.879486 38 H 11.217459 11.002318 8.604414 7.405419 7.370676 39 H 13.435948 13.014331 10.604738 9.483077 9.309729 40 H 12.417723 11.380676 9.210497 8.390046 7.932094 41 H 9.948838 8.986727 6.786663 5.913581 5.501561 42 H 4.146601 2.668466 1.085590 2.172690 2.892509 43 H 3.888876 3.185795 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450716 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061696 3.635576 2.647831 22 C 3.126719 4.172561 4.688121 4.609439 3.885940 23 C 4.788987 5.656711 6.388801 6.668646 6.161770 24 C 4.881493 5.633268 6.062119 6.221286 5.788946 25 C 6.133648 6.713280 6.954214 7.133638 6.847716 26 C 7.192523 7.748834 8.099835 8.398728 8.144036 27 C 8.398785 8.854449 9.072039 9.367126 9.201463 28 C 8.691157 9.058949 9.053577 9.246734 9.154676 29 C 7.844310 8.196984 8.049646 8.119206 8.028293 30 C 6.538632 6.990732 6.940360 6.985983 6.796470 31 C 10.052831 10.349839 10.260939 10.456585 10.431960 32 H 5.707287 6.396430 7.105490 6.703234 5.843650 33 H 5.499260 6.099118 5.993772 4.899145 3.900071 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387564 4.376973 3.700229 2.720747 37 H 5.620607 6.437069 7.257038 7.639040 7.172958 38 H 7.232957 7.853164 8.386915 8.761652 8.454688 39 H 9.252346 9.702880 9.991401 10.350687 10.192291 40 H 8.343435 8.616057 8.291154 8.269878 8.245899 41 H 5.998905 6.436944 6.242965 6.143998 5.941661 42 H 4.295640 5.226573 5.241832 4.225634 2.928675 43 H 4.685114 5.877656 6.282937 5.519406 4.196128 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861817 3.587525 2.540080 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472914 5.509850 4.953686 3.761356 2.419432 30 C 5.114794 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625726 5.704826 4.230439 32 H 6.346464 7.349428 9.047316 9.483746 10.918718 33 H 5.014467 6.460424 8.787088 8.611539 9.788024 34 H 2.965861 3.099623 4.347835 4.738504 6.080128 35 H 4.882073 5.318205 6.780136 6.366885 7.077234 36 H 1.084846 2.122314 4.471730 3.899890 4.927739 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306634 4.853569 2.728391 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926182 6.141512 5.894714 4.628747 3.402129 41 H 4.449033 3.719560 4.034855 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206920 7.346632 43 H 3.051540 4.062906 6.029330 6.066407 7.330792 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931970 13.254925 13.654644 12.787389 11.411861 33 H 11.073939 12.193852 12.177026 11.026336 9.779113 34 H 6.997223 8.275399 8.737825 8.029943 6.705477 35 H 8.162080 9.020667 8.931283 7.955832 6.972214 36 H 6.257561 7.314515 7.289795 6.190086 4.902498 37 H 2.915355 4.251228 5.292358 5.314227 4.314692 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624327 9.729932 9.737913 8.631970 7.368864 43 H 8.451779 9.652898 9.877448 8.943511 7.634821 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464037 4.163096 0.000000 34 H 10.130258 5.620920 6.059291 0.000000 35 H 10.053600 8.144761 6.989132 4.186854 0.000000 36 H 8.603519 6.919804 4.897451 3.974545 5.127158 37 H 6.632548 9.730293 9.760060 5.053165 7.592928 38 H 4.580539 11.775567 11.293640 6.877995 8.504176 39 H 2.671745 14.059968 13.175718 9.049496 9.917603 40 H 2.673083 13.269103 11.201508 8.647835 8.139793 41 H 4.596757 10.792082 8.889406 6.311582 6.322194 42 H 11.039103 5.196735 2.577364 4.781785 6.217932 43 H 11.230185 4.791364 3.556566 4.774093 7.295314 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621727 2.248047 0.000000 39 H 8.318569 4.700131 2.453234 0.000000 40 H 6.499426 6.335962 4.949131 4.294179 0.000000 41 H 4.083121 4.785246 4.287364 4.948672 2.478736 42 H 2.504246 7.485122 8.874411 10.706414 8.879178 43 H 3.185300 6.905716 8.515520 10.536042 9.359208 41 42 43 41 H 0.000000 42 H 6.531291 0.000000 43 H 6.982053 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185737 0.0636831 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571273923 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000022 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2233 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1772 1239. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 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 -0.000000798 0.000000027 -0.000000185 2 9 0.000000505 0.000001486 -0.000000217 3 9 0.000001218 -0.000000307 0.000000277 4 8 -0.000000412 -0.000000171 -0.000000377 5 1 -0.000000543 -0.000000062 -0.000000014 6 7 0.000000378 -0.000000500 0.000000301 7 7 -0.000000156 -0.000000422 -0.000000077 8 7 0.000000169 -0.000000397 0.000000617 9 7 -0.000000092 -0.000000073 -0.000000019 10 7 -0.000000175 0.000000105 0.000000241 11 6 -0.000000080 -0.000000423 0.000000078 12 6 0.000000426 -0.000000682 0.000000023 13 6 0.000000081 -0.000000751 0.000000023 14 6 -0.000000134 -0.000000072 0.000000081 15 6 0.000000517 -0.000000018 -0.000000004 16 6 0.000000266 0.000000655 0.000000006 17 6 0.000000137 0.000000715 -0.000000183 18 6 0.000001150 0.000001145 0.000000120 19 6 0.000001146 0.000000430 0.000000164 20 6 0.000000475 0.000000064 0.000000276 21 6 0.000000019 -0.000000213 -0.000000025 22 6 -0.000000183 -0.000000005 -0.000000020 23 6 -0.000000899 0.000000176 -0.000000430 24 6 -0.000000480 -0.000000004 -0.000000054 25 6 -0.000000399 0.000000002 -0.000000141 26 6 -0.000000729 0.000000201 -0.000000314 27 6 -0.000000684 0.000000263 -0.000000131 28 6 -0.000000250 -0.000000007 -0.000000078 29 6 0.000000076 -0.000000080 0.000000120 30 6 0.000000004 -0.000000106 0.000000084 31 6 -0.000000062 -0.000000083 -0.000000463 32 1 -0.000000176 -0.000000148 0.000000023 33 1 0.000000815 -0.000000717 0.000000525 34 1 -0.000000195 0.000000632 -0.000000227 35 1 0.000001107 0.000001108 0.000000057 36 1 0.000000272 -0.000000436 0.000000228 37 1 -0.000001185 0.000000335 -0.000000382 38 1 -0.000001086 0.000000278 -0.000000379 39 1 -0.000000920 0.000000290 -0.000000348 40 1 0.000000408 -0.000000238 0.000000176 41 1 0.000000283 -0.000000193 0.000000107 42 1 0.000000369 -0.000000812 0.000000338 43 1 -0.000000183 -0.000000994 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001486 RMS 0.000000469 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 0.000000071 Search for a local minimum. Step number 164 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -6.82D-11 DEPred=-3.95D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-4.30312290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520823D-03 Quartic linear search produced a step of -0.09356. Iteration 1 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 -0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 -0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05147 0.00000 -0.00000 -0.00000 -0.00000 2.05147 R20 2.06580 0.00000 0.00000 0.00000 0.00000 2.06580 R21 2.94621 -0.00000 -0.00000 -0.00000 -0.00000 2.94621 R22 2.77978 0.00000 -0.00000 0.00000 -0.00000 2.77978 R23 2.80287 -0.00000 -0.00000 0.00000 0.00000 2.80287 R24 2.78383 -0.00000 -0.00000 -0.00000 -0.00000 2.78383 R25 2.97925 0.00000 0.00000 -0.00000 -0.00000 2.97925 R26 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74146 0.00000 0.00000 0.00000 0.00000 2.74146 R29 2.53896 -0.00000 -0.00000 -0.00000 -0.00000 2.53896 R30 2.05640 0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51026 -0.00000 -0.00000 -0.00000 -0.00000 2.51026 R32 2.79126 0.00000 0.00000 0.00000 0.00000 2.79126 R33 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R34 2.57958 0.00000 -0.00000 0.00000 0.00000 2.57958 R35 2.03991 0.00000 -0.00000 0.00000 0.00000 2.03991 R36 2.78647 0.00000 0.00000 -0.00000 -0.00000 2.78647 R37 2.64364 -0.00000 0.00000 -0.00000 -0.00000 2.64364 R38 2.64221 0.00000 0.00000 0.00000 0.00000 2.64221 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R41 2.64195 -0.00000 -0.00000 -0.00000 -0.00000 2.64195 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R44 2.71040 -0.00000 -0.00000 -0.00000 -0.00000 2.71040 R45 2.61604 -0.00000 -0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 -0.00000 -0.00000 -0.00000 -0.00000 2.04831 R47 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A1 1.55224 0.00000 -0.00000 0.00000 0.00000 1.55224 A2 1.87115 -0.00000 0.00000 -0.00000 0.00000 1.87115 A3 1.79634 0.00000 0.00000 0.00000 0.00000 1.79634 A4 1.79499 0.00000 -0.00000 0.00000 0.00000 1.79499 A5 1.90655 -0.00000 -0.00000 -0.00000 -0.00000 1.90655 A6 2.09413 -0.00000 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2.10606 -0.00000 0.00000 -0.00000 -0.00000 2.10606 A26 2.03719 0.00000 0.00000 0.00000 0.00000 2.03719 A27 2.14979 -0.00000 0.00000 -0.00000 -0.00000 2.14979 A28 1.94103 0.00000 -0.00000 -0.00000 -0.00000 1.94103 A29 2.08288 0.00000 0.00000 -0.00000 -0.00000 2.08288 A30 2.10259 -0.00000 -0.00000 0.00000 0.00000 2.10259 A31 2.10252 -0.00000 0.00000 0.00000 0.00000 2.10252 A32 2.08094 0.00000 -0.00000 -0.00000 -0.00000 2.08094 A33 2.09965 0.00000 -0.00000 -0.00000 -0.00000 2.09965 A34 2.11024 0.00000 0.00000 0.00000 0.00000 2.11024 A35 2.07335 0.00000 0.00000 0.00000 0.00000 2.07335 A36 2.08326 -0.00000 -0.00000 -0.00000 -0.00000 2.08326 A37 2.01875 0.00000 0.00000 -0.00000 -0.00000 2.01875 A38 2.06751 -0.00000 -0.00000 -0.00000 -0.00000 2.06751 A39 2.17806 0.00000 0.00000 0.00000 0.00000 2.17806 A40 2.15312 -0.00000 -0.00000 0.00000 0.00000 2.15312 A41 2.05843 -0.00000 -0.00000 -0.00000 -0.00000 2.05843 A42 2.12365 0.00000 -0.00000 0.00000 0.00000 2.12365 A43 2.09038 0.00000 0.00000 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0.00000 -0.04648 D40 -2.56673 0.00000 -0.00000 0.00000 0.00000 -2.56673 D41 2.45206 0.00000 -0.00000 0.00000 0.00000 2.45207 D42 -0.06818 0.00000 -0.00000 0.00000 0.00000 -0.06818 D43 0.09740 -0.00000 0.00000 -0.00000 -0.00000 0.09740 D44 2.66497 0.00000 0.00000 -0.00000 -0.00000 2.66497 D45 -2.35371 -0.00000 0.00000 -0.00000 -0.00000 -2.35371 D46 0.21386 -0.00000 0.00000 -0.00000 -0.00000 0.21386 D47 -2.87498 0.00000 0.00000 -0.00000 -0.00000 -2.87498 D48 0.27997 0.00000 -0.00000 -0.00000 -0.00000 0.27997 D49 -0.28336 0.00000 0.00000 -0.00000 -0.00000 -0.28336 D50 2.87159 -0.00000 0.00000 -0.00000 -0.00000 2.87159 D51 2.28867 -0.00000 0.00000 -0.00000 -0.00000 2.28867 D52 -0.83956 -0.00000 -0.00000 -0.00000 -0.00000 -0.83956 D53 0.07754 0.00000 -0.00000 0.00000 0.00000 0.07754 D54 3.06492 0.00000 -0.00000 0.00000 0.00000 3.06492 D55 -2.47239 0.00000 -0.00000 0.00000 0.00000 -2.47238 D56 0.51500 0.00000 -0.00000 0.00000 0.00000 0.51500 D57 1.24608 -0.00000 -0.00000 0.00000 0.00000 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2.99784 0.00000 -0.00000 0.00000 -0.00000 2.99784 D77 1.21497 -0.00000 -0.00000 -0.00000 -0.00000 1.21496 D78 -1.95158 0.00000 -0.00000 0.00000 -0.00000 -1.95158 D79 -2.71208 -0.00000 -0.00000 -0.00000 -0.00000 -2.71208 D80 0.40456 -0.00000 -0.00000 0.00000 -0.00000 0.40456 D81 0.00756 0.00000 0.00000 0.00000 0.00000 0.00756 D82 -3.13545 0.00000 0.00000 -0.00000 -0.00000 -3.13545 D83 -3.13925 0.00000 -0.00000 0.00000 0.00000 -3.13925 D84 0.00092 -0.00000 -0.00000 0.00000 -0.00000 0.00092 D85 -3.10788 -0.00000 -0.00001 0.00001 0.00000 -3.10788 D86 0.03383 -0.00000 -0.00001 0.00001 0.00000 0.03383 D87 0.03519 -0.00000 -0.00001 0.00001 0.00000 0.03519 D88 -3.10628 -0.00000 -0.00001 0.00001 0.00000 -3.10628 D89 -3.14006 0.00000 -0.00000 0.00000 0.00000 -3.14006 D90 0.00379 -0.00000 -0.00000 0.00000 0.00000 0.00379 D91 0.00141 -0.00000 -0.00000 0.00000 -0.00000 0.00141 D92 -3.13792 -0.00000 -0.00000 0.00000 -0.00000 -3.13792 D93 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D94 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-3.14105 D112 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.525929D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681383 5.296130 7.291146 2 9 0 -1.137532 7.905008 3.756147 3 9 0 3.818359 9.714338 3.895157 4 8 0 3.133402 5.687218 4.876695 5 1 0 3.391149 5.429056 3.965714 6 7 0 5.358894 7.366265 0.981248 7 7 0 4.540798 5.973095 2.545039 8 7 0 5.011680 7.104863 3.122677 9 7 0 2.004549 7.550153 8.468184 10 7 0 -0.402246 9.353920 15.460031 11 6 0 4.769138 6.181545 1.262310 12 6 0 5.489060 7.920797 2.171433 13 6 0 4.924412 7.275536 4.563119 14 6 0 3.515678 7.001725 5.052189 15 6 0 2.372614 8.051830 4.905977 16 6 0 1.032755 7.532433 4.538643 17 6 0 0.076643 8.366350 4.096382 18 6 0 0.271830 9.798989 4.214820 19 6 0 1.548646 10.216405 4.189293 20 6 0 2.585983 9.405628 4.365751 21 6 0 3.013398 7.630608 6.283467 22 6 0 2.262699 6.939589 7.351496 23 6 0 1.047651 5.495998 8.873048 24 6 0 1.313251 6.747717 9.348477 25 6 0 0.937736 7.291095 10.666802 26 6 0 0.270451 6.511202 11.617367 27 6 0 -0.076411 7.036780 12.849096 28 6 0 0.242483 8.363440 13.153808 29 6 0 0.909761 9.151776 12.213001 30 6 0 1.251851 8.616332 10.983086 31 6 0 -0.114391 8.912077 14.430053 32 1 0 4.500569 5.453294 0.510666 33 1 0 5.907935 8.892243 2.387984 34 1 0 0.829465 6.475473 4.642604 35 1 0 -0.577660 10.416226 4.500419 36 1 0 3.614112 8.436802 6.691003 37 1 0 0.524790 4.685884 9.358425 38 1 0 0.017865 5.479860 11.399588 39 1 0 -0.593109 6.425009 13.579441 40 1 0 1.156663 10.180296 12.449797 41 1 0 1.768602 9.220215 10.248000 42 1 0 5.254251 8.281120 4.805014 43 1 0 5.585842 6.551677 5.046401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220032 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844447 4.941163 4.201223 0.000000 5 H 3.741586 5.165579 4.307101 0.981309 0.000000 6 N 7.591070 7.084762 4.046920 4.790253 4.065936 7 N 5.582120 6.119027 4.042479 2.738450 1.906827 8 N 5.633695 6.233323 2.971548 2.935000 2.478943 9 N 2.563294 5.674671 5.374586 4.200432 5.166619 10 N 9.356167 11.816128 12.316237 11.745318 12.724532 11 C 6.831182 6.639149 4.507382 3.997971 3.126258 12 C 6.899184 6.813464 2.996541 4.225689 3.718797 13 C 4.677329 6.147731 2.759942 2.414291 2.473313 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709543 3.696591 2.424019 2.484159 2.966555 16 C 3.605279 2.336933 3.596439 2.816348 3.211614 17 C 4.712532 1.342690 3.982211 4.138890 4.430657 18 C 5.632615 2.404963 3.561912 5.053052 5.374804 19 C 5.817922 3.570115 2.343115 4.847423 5.134542 20 C 5.124861 4.060547 1.354810 3.793060 4.076940 21 C 2.870447 4.867531 3.270155 2.402118 3.218929 22 C 1.744284 5.041838 4.697402 2.907094 3.875387 23 C 1.715803 6.063087 7.088766 4.511958 5.438602 24 C 2.544649 6.214483 6.694408 4.943120 5.918671 25 C 3.990984 7.241601 7.747597 6.396773 7.375026 26 C 4.709918 8.107027 9.081864 7.369674 8.334122 27 C 6.083627 9.195733 10.124799 8.699620 9.670741 28 C 6.771235 9.509502 10.016707 9.166797 10.146219 29 C 6.299688 8.790006 8.829662 8.412438 9.382626 30 C 4.983840 7.644853 7.617828 7.029079 7.998677 31 C 8.201456 10.770017 11.273605 10.593136 11.572495 32 H 7.344890 6.952139 5.484221 4.581056 3.628878 33 H 7.405185 7.244661 2.704393 4.915679 4.562577 34 H 3.021818 2.588137 4.470169 2.446277 2.848753 35 H 6.253544 2.678360 4.492657 6.023045 6.396031 36 H 3.736232 5.610196 3.080676 3.329115 4.064904 37 H 2.446171 6.671700 8.122822 5.281423 6.152207 38 H 4.436254 8.101757 9.417592 7.231715 8.163584 39 H 6.781618 9.949065 11.138495 9.495736 10.454185 40 H 7.123348 9.274686 8.971265 9.024805 9.977317 41 H 4.914167 7.233225 6.693600 6.572341 7.514830 42 H 5.277916 6.488179 2.223452 3.351337 3.508538 43 H 4.675475 6.978540 3.801550 2.605868 2.691624 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633500 6.149436 0.000000 10 N 15.709126 14.235894 13.659397 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439639 12 C 1.319465 2.198255 1.341084 7.206128 14.606443 13 C 3.609266 2.432316 1.453140 4.883702 12.305919 14 C 4.483625 2.897369 2.443701 3.775356 11.366887 15 C 4.979093 3.820496 3.322886 3.616141 10.990147 16 C 5.603405 4.325778 4.244952 4.047961 11.164844 17 C 6.213405 5.297454 5.185946 4.847232 11.416529 18 C 6.500181 5.970738 5.560329 5.113774 11.274185 19 C 5.738715 5.446304 4.776188 5.062179 11.470806 20 C 4.827307 4.349549 3.566897 4.539913 11.489788 21 C 5.803856 4.365334 3.776259 2.407746 9.942120 22 C 7.095670 5.406096 5.046495 1.298624 8.870134 23 C 9.185054 7.243853 7.167199 2.301982 7.770077 24 C 9.314523 7.569932 7.250277 1.377212 6.861947 25 C 10.647170 8.982328 8.575868 2.457462 5.387564 26 C 11.821608 10.041542 9.746355 3.742174 4.826969 27 C 13.057446 11.341236 10.977091 4.877123 3.506036 28 C 13.241723 11.693384 11.178230 5.071625 2.591407 29 C 12.212088 10.805458 10.180843 4.217512 3.507909 30 C 10.884265 9.434220 8.843465 2.833376 4.829400 31 C 14.601943 13.098167 12.545891 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599362 16.209133 33 H 2.146849 3.227252 2.130206 7.348909 14.522739 34 H 5.891923 4.292570 4.494133 4.143769 11.261407 35 H 7.545163 7.054327 6.641085 5.534016 11.012373 36 H 6.065609 4.910969 4.057117 2.556407 9.688555 37 H 10.036439 8.012956 8.054079 3.344586 7.738188 38 H 11.858622 9.955061 9.802350 4.101970 5.627791 39 H 13.965198 12.178639 11.883592 5.842835 3.485909 40 H 12.534158 11.280830 10.550573 4.846628 3.489213 41 H 10.109403 8.807070 8.109408 2.452045 5.647630 42 H 3.933077 3.308093 2.067045 4.951130 12.110997 43 H 4.152171 2.771947 2.082400 5.052842 12.335050 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075173 3.610773 1.516144 0.000000 15 C 4.745272 4.148149 2.689211 1.559068 0.000000 16 C 5.149739 5.060945 3.900203 2.590422 1.483216 17 C 5.901258 5.761789 4.990850 3.821352 2.454761 18 C 6.482977 5.909528 5.304304 4.364450 2.818431 19 C 5.934552 4.986827 4.492689 3.866261 2.424448 20 C 4.979179 3.930345 3.169305 2.667261 1.473139 21 C 5.513114 4.808527 2.595698 1.470995 1.576550 22 C 6.628352 6.181038 3.869447 2.619281 2.688814 23 C 8.499576 8.397465 6.063953 4.791382 4.901577 24 C 8.811913 8.385908 6.018200 4.834594 4.749607 25 C 10.215440 9.658280 7.290321 6.184934 5.985374 26 C 11.294869 10.883313 8.485634 7.339869 7.199679 27 C 12.588264 12.073460 9.681046 8.584643 8.373839 28 C 12.909647 12.179288 9.843979 8.843320 8.524158 29 C 11.984769 11.104881 8.840723 7.917749 7.532756 30 C 10.620404 9.802191 7.516742 6.550375 6.205322 31 C 14.307136 13.514994 11.199294 10.235780 9.880954 32 H 1.080485 3.134299 4.463472 4.898273 5.531667 33 H 3.148315 1.079842 2.883101 4.049067 4.420982 34 H 5.199404 5.468773 4.173129 2.767750 2.221615 35 H 7.550239 6.961065 6.335665 5.358981 3.802494 36 H 5.990908 4.920183 2.755597 2.180561 2.208130 37 H 9.262752 9.314586 7.004137 5.731684 5.879485 38 H 11.217458 11.002318 8.604416 7.405420 7.370675 39 H 13.435948 13.014331 10.604739 9.483078 9.309728 40 H 12.417723 11.380675 9.210496 8.390046 7.932094 41 H 9.948838 8.986726 6.786663 5.913580 5.501561 42 H 4.146601 2.668467 1.085590 2.172690 2.892507 43 H 3.888875 3.185797 1.093172 2.118527 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635575 2.647831 22 C 3.126718 4.172560 4.688119 4.609438 3.885940 23 C 4.788983 5.656705 6.388796 6.668643 6.161769 24 C 4.881491 5.633265 6.062116 6.221285 5.788946 25 C 6.133645 6.713276 6.954210 7.133637 6.847716 26 C 7.192520 7.748829 8.099830 8.398725 8.144036 27 C 8.398782 8.854444 9.072034 9.367124 9.201463 28 C 8.691154 9.058944 9.053572 9.246732 9.154676 29 C 7.844308 8.196980 8.049642 8.119205 8.028293 30 C 6.538630 6.990729 6.940356 6.985982 6.796471 31 C 10.052828 10.349834 10.260934 10.456583 10.431960 32 H 5.707289 6.396435 7.105494 6.703237 5.843651 33 H 5.499255 6.099111 5.993763 4.899135 3.900063 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376972 3.700228 2.720748 37 H 5.620602 6.437062 7.257032 7.639036 7.172956 38 H 7.232954 7.853159 8.386911 8.761650 8.454688 39 H 9.252343 9.702875 9.991396 10.350685 10.192291 40 H 8.343433 8.616054 8.291150 8.269877 8.245900 41 H 5.998903 6.436942 6.242962 6.143998 5.941662 42 H 4.295638 5.226571 5.241829 4.225630 2.928672 43 H 4.685115 5.877657 6.282936 5.519405 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540080 1.474534 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472914 5.509850 4.953686 3.761356 2.419432 30 C 5.114794 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625726 5.704826 4.230439 32 H 6.346464 7.349428 9.047315 9.483746 10.918717 33 H 5.014465 6.460422 8.787087 8.611538 9.788023 34 H 2.965861 3.099622 4.347831 4.738502 6.080125 35 H 4.882071 5.318203 6.780130 6.366880 7.077228 36 H 1.084846 2.122314 4.471730 3.899890 4.927739 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306634 4.853570 2.728392 2.737251 2.159563 39 H 8.227491 6.870789 5.070038 4.651817 3.402507 40 H 6.926182 6.141512 5.894714 4.628747 3.402129 41 H 4.449033 3.719560 4.034855 2.670156 2.141784 42 H 2.762319 4.151344 6.480840 6.206920 7.346632 43 H 3.051540 4.062907 6.029334 6.066410 7.330793 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254925 13.654643 12.787389 11.411860 33 H 11.073938 12.193851 12.177025 11.026335 9.779112 34 H 6.997220 8.275396 8.737823 8.029941 6.705475 35 H 8.162074 9.020661 8.931277 7.955826 6.972209 36 H 6.257561 7.314515 7.289795 6.190086 4.902498 37 H 2.915355 4.251228 5.292357 5.314227 4.314692 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624327 9.729933 9.737913 8.631970 7.368863 43 H 8.451782 9.652900 9.877450 8.943512 7.634822 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464035 4.163096 0.000000 34 H 10.130255 5.620922 6.059286 0.000000 35 H 10.053593 8.144766 6.989123 4.186854 0.000000 36 H 8.603518 6.919804 4.897450 3.974545 5.127156 37 H 6.632547 9.730292 9.760060 5.053160 7.592920 38 H 4.580538 11.775566 11.293640 6.877992 8.504169 39 H 2.671745 14.059967 13.175717 9.049493 9.917595 40 H 2.673083 13.269103 11.201506 8.647834 8.139788 41 H 4.596757 10.792081 8.889404 6.311581 6.322190 42 H 11.039103 5.196735 2.577365 4.781785 6.217928 43 H 11.230186 4.791362 3.556568 4.774095 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621728 2.248047 0.000000 39 H 8.318570 4.700131 2.453234 0.000000 40 H 6.499426 6.335962 4.949131 4.294179 0.000000 41 H 4.083121 4.785246 4.287364 4.948671 2.478736 42 H 2.504245 7.485124 8.874413 10.706415 8.879178 43 H 3.185299 6.905721 8.515524 10.536045 9.359208 41 42 43 41 H 0.000000 42 H 6.531290 0.000000 43 H 6.982052 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185739 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3573643339 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1448. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3062 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1448. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1189 250. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000778 0.000000163 -0.000000269 2 9 0.000000337 0.000001400 -0.000000240 3 9 0.000000904 -0.000000249 0.000000377 4 8 -0.000000499 -0.000000122 -0.000000118 5 1 -0.000000466 -0.000000109 -0.000000062 6 7 0.000000418 -0.000000591 0.000000201 7 7 -0.000000234 -0.000000333 -0.000000031 8 7 0.000000224 -0.000000623 0.000000261 9 7 -0.000000158 -0.000000067 -0.000000076 10 7 -0.000000091 0.000000023 -0.000000063 11 6 -0.000000008 -0.000000316 0.000000072 12 6 0.000000469 -0.000000609 0.000000314 13 6 0.000000022 -0.000000677 0.000000169 14 6 -0.000000051 -0.000000211 0.000000045 15 6 0.000000278 0.000000141 0.000000032 16 6 0.000000243 0.000000612 -0.000000070 17 6 0.000000497 0.000000948 -0.000000125 18 6 0.000000951 0.000000869 0.000000063 19 6 0.000001166 0.000000535 0.000000171 20 6 0.000000817 0.000000030 0.000000253 21 6 0.000000068 -0.000000271 0.000000114 22 6 -0.000000258 -0.000000083 -0.000000106 23 6 -0.000000821 0.000000140 -0.000000317 24 6 -0.000000497 0.000000060 -0.000000093 25 6 -0.000000397 0.000000056 -0.000000121 26 6 -0.000000757 0.000000171 -0.000000281 27 6 -0.000000660 0.000000159 -0.000000220 28 6 -0.000000226 0.000000013 -0.000000132 29 6 0.000000089 -0.000000080 0.000000044 30 6 0.000000030 -0.000000102 0.000000034 31 6 -0.000000196 0.000000055 0.000000035 32 1 -0.000000209 -0.000000138 -0.000000012 33 1 0.000000841 -0.000000802 0.000000443 34 1 -0.000000191 0.000000698 -0.000000229 35 1 0.000001117 0.000001168 0.000000057 36 1 0.000000283 -0.000000466 0.000000188 37 1 -0.000001158 0.000000288 -0.000000394 38 1 -0.000001059 0.000000268 -0.000000374 39 1 -0.000000920 0.000000261 -0.000000324 40 1 0.000000406 -0.000000196 0.000000168 41 1 0.000000266 -0.000000184 0.000000115 42 1 0.000000430 -0.000000851 0.000000322 43 1 -0.000000221 -0.000000978 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001400 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000039 Search for a local minimum. Step number 165 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 9.09D-12 DEPred=-3.53D-12 R=-2.58D+00 Trust test=-2.58D+00 RLast= 1.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-3.16679914D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R17 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R20 2.06580 -0.00000 0.00000 -0.00000 -0.00000 2.06580 R21 2.94621 -0.00000 0.00000 0.00000 0.00000 2.94621 R22 2.77978 -0.00000 0.00000 -0.00000 -0.00000 2.77978 R23 2.80287 -0.00000 0.00000 -0.00000 -0.00000 2.80287 R24 2.78383 -0.00000 0.00000 -0.00000 -0.00000 2.78383 R25 2.97925 0.00000 0.00000 -0.00000 -0.00000 2.97925 R26 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74146 0.00000 0.00000 -0.00000 -0.00000 2.74146 R29 2.53896 0.00000 0.00000 0.00000 0.00000 2.53896 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51026 -0.00000 0.00000 0.00000 0.00000 2.51026 R32 2.79126 -0.00000 0.00000 -0.00000 -0.00000 2.79126 R33 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R34 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78647 0.00000 0.00000 0.00000 0.00000 2.78647 R37 2.64364 0.00000 0.00000 0.00000 0.00000 2.64364 R38 2.64221 0.00000 0.00000 0.00000 0.00000 2.64221 R39 2.61418 0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R41 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R44 2.71040 0.00000 0.00000 0.00000 0.00000 2.71040 R45 2.61604 0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R47 2.04585 0.00000 0.00000 -0.00000 -0.00000 2.04585 A1 1.55224 0.00000 0.00000 -0.00000 -0.00000 1.55224 A2 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A3 1.79634 0.00000 0.00000 0.00000 0.00000 1.79634 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.90655 -0.00000 0.00000 0.00000 0.00000 1.90655 A6 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A7 2.28237 0.00000 0.00000 -0.00000 -0.00000 2.28237 A8 1.95571 -0.00000 0.00000 -0.00000 -0.00000 1.95571 A9 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A10 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A11 2.12562 0.00000 0.00000 0.00000 0.00000 2.12562 A12 1.92730 -0.00000 0.00000 -0.00000 -0.00000 1.92730 A13 2.21085 0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 -0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A22 2.01142 0.00000 0.00000 -0.00000 -0.00000 2.01142 A23 2.00318 0.00000 0.00000 -0.00000 -0.00000 2.00318 A24 2.12862 0.00000 0.00000 0.00000 0.00000 2.12862 A25 2.10606 0.00000 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2.18802 -0.00000 0.00000 -0.00000 -0.00000 2.18801 A45 2.02983 0.00000 0.00000 -0.00000 -0.00000 2.02983 A46 2.15340 0.00000 0.00000 0.00000 0.00000 2.15340 A47 1.93343 -0.00000 0.00000 -0.00000 -0.00000 1.93343 A48 1.93634 -0.00000 0.00000 0.00000 0.00000 1.93634 A49 1.98940 0.00000 0.00000 0.00000 0.00000 1.98940 A50 2.19586 -0.00000 0.00000 -0.00000 -0.00000 2.19586 A51 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A52 1.93484 -0.00000 0.00000 -0.00000 -0.00000 1.93484 A53 2.10138 0.00000 0.00000 -0.00000 -0.00000 2.10138 A54 2.24696 -0.00000 0.00000 0.00000 0.00000 2.24696 A55 1.99251 -0.00000 0.00000 -0.00000 -0.00000 1.99251 A56 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 A57 2.21398 -0.00000 0.00000 -0.00000 -0.00000 2.21398 A58 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A59 2.08784 0.00000 0.00000 0.00000 0.00000 2.08784 A60 2.07356 0.00000 0.00000 0.00000 0.00000 2.07356 A61 2.10924 0.00000 0.00000 -0.00000 -0.00000 2.10924 A62 2.10026 0.00000 0.00000 -0.00000 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-0.00000 3.14116 D97 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D100 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D101 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D103 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D104 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D105 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D108 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.512675D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681385 5.296128 7.291148 2 9 0 -1.137528 7.905025 3.756138 3 9 0 3.818371 9.714336 3.895167 4 8 0 3.133391 5.687218 4.876694 5 1 0 3.391134 5.429058 3.965711 6 7 0 5.358901 7.366262 0.981251 7 7 0 4.540778 5.973099 2.545034 8 7 0 5.011677 7.104857 3.122678 9 7 0 2.004544 7.550153 8.468184 10 7 0 -0.402252 9.353921 15.460030 11 6 0 4.769125 6.181551 1.262306 12 6 0 5.489074 7.920787 2.171438 13 6 0 4.924410 7.275526 4.563120 14 6 0 3.515674 7.001722 5.052189 15 6 0 2.372615 8.051833 4.905979 16 6 0 1.032755 7.532442 4.538642 17 6 0 0.076648 8.366363 4.096376 18 6 0 0.271841 9.799001 4.214812 19 6 0 1.548658 10.216413 4.189290 20 6 0 2.585991 9.405630 4.365754 21 6 0 3.013397 7.630607 6.283468 22 6 0 2.262695 6.939588 7.351496 23 6 0 1.047654 5.495995 8.873051 24 6 0 1.313250 6.747716 9.348478 25 6 0 0.937736 7.291093 10.666804 26 6 0 0.270483 6.511190 11.617382 27 6 0 -0.076380 7.036767 12.849110 28 6 0 0.242480 8.363439 13.153808 29 6 0 0.909726 9.151786 12.212988 30 6 0 1.251817 8.616342 10.983073 31 6 0 -0.114396 8.912077 14.430053 32 1 0 4.500546 5.453308 0.510658 33 1 0 5.907964 8.892225 2.387994 34 1 0 0.829459 6.475484 4.642605 35 1 0 -0.577647 10.416242 4.500405 36 1 0 3.614115 8.436797 6.691004 37 1 0 0.524795 4.685880 9.358429 38 1 0 0.017927 5.479837 11.399615 39 1 0 -0.593052 6.424988 13.579467 40 1 0 1.156602 10.180315 12.449773 41 1 0 1.768545 9.220233 10.247978 42 1 0 5.254256 8.281106 4.805019 43 1 0 5.585834 6.551659 5.046401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220048 0.000000 3 F 5.968245 5.277676 0.000000 4 O 2.844443 4.941160 4.201223 0.000000 5 H 3.741583 5.165570 4.307101 0.981309 0.000000 6 N 7.591072 7.084762 4.046923 4.790257 4.065940 7 N 5.582116 6.119009 4.042473 2.738450 1.906827 8 N 5.633692 6.233319 2.971548 2.935001 2.478945 9 N 2.563294 5.674674 5.374582 4.200431 5.166617 10 N 9.356167 11.816134 12.316234 11.745317 12.724531 11 C 6.831182 6.639135 4.507378 3.997974 3.126261 12 C 6.899185 6.813469 2.996549 4.225693 3.718801 13 C 4.677324 6.147729 2.759942 2.414290 2.473313 14 C 3.359554 4.914061 2.964557 1.380167 1.915520 15 C 3.709547 3.696591 2.424019 2.484159 2.966553 16 C 3.605289 2.336933 3.596439 2.816346 3.211608 17 C 4.712546 1.342690 3.982211 4.138888 4.430649 18 C 5.632630 2.404962 3.561912 5.053050 5.374797 19 C 5.817932 3.570116 2.343115 4.847423 5.134537 20 C 5.124866 4.060547 1.354810 3.793059 4.076937 21 C 2.870447 4.867532 3.270151 2.402118 3.218928 22 C 1.744284 5.041843 4.697399 2.907092 3.875386 23 C 1.715803 6.063105 7.088766 4.511955 5.438600 24 C 2.544649 6.214495 6.694405 4.943118 5.918669 25 C 3.990984 7.241611 7.747595 6.396771 7.375024 26 C 4.709917 8.107061 9.081864 7.369671 8.334119 27 C 6.083627 9.195763 10.124799 8.699617 9.670738 28 C 6.771235 9.509509 10.016704 9.166795 10.146218 29 C 6.299688 8.789992 8.829656 8.412439 9.382626 30 C 4.983840 7.644837 7.617821 7.029079 7.998677 31 C 8.201456 10.770024 11.273602 10.593135 11.572494 32 H 7.344890 6.952117 5.484216 4.581058 3.628880 33 H 7.405187 7.244677 2.704410 4.915685 4.562582 34 H 3.021826 2.588136 4.470170 2.446275 2.848748 35 H 6.253561 2.678359 4.492657 6.023045 6.396024 36 H 3.736231 5.610199 3.080671 3.329114 4.064904 37 H 2.446172 6.671722 8.122822 5.281420 6.152204 38 H 4.436254 8.101812 9.417595 7.231709 8.163580 39 H 6.781618 9.949108 11.138497 9.495732 10.454181 40 H 7.123348 9.274657 8.971256 9.024807 9.977318 41 H 4.914168 7.233188 6.693589 6.572343 7.514831 42 H 5.277910 6.488181 2.223453 3.351337 3.508538 43 H 4.675465 6.978536 3.801550 2.605866 2.691623 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206076 6.633498 6.149436 0.000000 10 N 15.709128 14.235893 13.659399 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838409 15.439639 12 C 1.319465 2.198255 1.341084 7.206130 14.606446 13 C 3.609266 2.432316 1.453140 4.883703 12.305921 14 C 4.483627 2.897366 2.443701 3.775355 11.366888 15 C 4.979096 3.820488 3.322887 3.616139 10.990146 16 C 5.603409 4.325766 4.244951 4.047961 11.164844 17 C 6.213405 5.297437 5.185942 4.847235 11.416534 18 C 6.500178 5.970721 5.560325 5.113781 11.274193 19 C 5.738713 5.446290 4.776185 5.062183 11.470812 20 C 4.827309 4.349539 3.566896 4.539913 11.489789 21 C 5.803858 4.365331 3.776259 2.407746 9.942121 22 C 7.095672 5.406093 5.046495 1.298624 8.870134 23 C 9.185056 7.243849 7.167197 2.301982 7.770077 24 C 9.314525 7.569929 7.250276 1.377212 6.861947 25 C 10.647172 8.982325 8.575868 2.457462 5.387564 26 C 11.821609 10.041537 9.746351 3.742174 4.826970 27 C 13.057448 11.341232 10.977088 4.877123 3.506037 28 C 13.241725 11.693382 11.178231 5.071625 2.591408 29 C 12.212091 10.805458 10.180847 4.217513 3.507909 30 C 10.884268 9.434220 8.843469 2.833377 4.829401 31 C 14.601945 13.098165 12.545892 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599360 16.209131 33 H 2.146849 3.227252 2.130206 7.348915 14.522745 34 H 5.891930 4.292561 4.494133 4.143766 11.261403 35 H 7.545160 7.054309 6.641081 5.534026 11.012387 36 H 6.065609 4.910966 4.057117 2.556408 9.688557 37 H 10.036441 8.012953 8.054077 3.344586 7.738188 38 H 11.858622 9.955054 9.802343 4.101969 5.627792 39 H 13.965199 12.178634 11.883587 5.842835 3.485910 40 H 12.534161 11.280832 10.550580 4.846628 3.489212 41 H 10.109406 8.807072 8.109416 2.452046 5.647629 42 H 3.933077 3.308093 2.067046 4.951131 12.110998 43 H 4.152170 2.771951 2.082401 5.052843 12.335052 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075173 3.610777 1.516144 0.000000 15 C 4.745268 4.148156 2.689212 1.559069 0.000000 16 C 5.149733 5.060952 3.900203 2.590421 1.483215 17 C 5.901246 5.761794 4.990849 3.821351 2.454760 18 C 6.482962 5.909533 5.304304 4.364450 2.818432 19 C 5.934539 4.986832 4.492690 3.866262 2.424448 20 C 4.979172 3.930352 3.169306 2.667261 1.473139 21 C 5.513113 4.808530 2.595698 1.470995 1.576550 22 C 6.628351 6.181040 3.869446 2.619280 2.688815 23 C 8.499575 8.397466 6.063948 4.791380 4.901581 24 C 8.811912 8.385910 6.018198 4.834593 4.749608 25 C 10.215439 9.658282 7.290319 6.184933 5.985374 26 C 11.294868 10.883313 8.485626 7.339867 7.199686 27 C 12.588263 12.073460 9.681040 8.584641 8.373845 28 C 12.909647 12.179291 9.843980 8.843320 8.524158 29 C 11.984769 11.104886 8.840730 7.917751 7.532750 30 C 10.620404 9.802196 7.516749 6.550376 6.205315 31 C 14.307135 13.514998 11.199296 10.235780 9.880953 32 H 1.080485 3.134299 4.463472 4.898271 5.531660 33 H 3.148314 1.079842 2.883101 4.049072 4.420996 34 H 5.199402 5.468781 4.173129 2.767749 2.221615 35 H 7.550223 6.961069 6.335666 5.358982 3.802494 36 H 5.990906 4.920184 2.755597 2.180561 2.208130 37 H 9.262752 9.314586 7.004132 5.731683 5.879489 38 H 11.217456 11.002315 8.604402 7.405416 7.370687 39 H 13.435946 13.014330 10.604730 9.483075 9.309737 40 H 12.417723 11.380682 9.210508 8.390049 7.932084 41 H 9.948838 8.986734 6.786677 5.913584 5.501547 42 H 4.146601 2.668467 1.085590 2.172690 2.892511 43 H 3.888877 3.185794 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450716 0.000000 19 C 2.755340 2.366037 1.343558 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734863 4.061699 3.635578 2.647831 22 C 3.126719 4.172565 4.688126 4.609443 3.885941 23 C 4.788992 5.656721 6.388814 6.668655 6.161774 24 C 4.881495 5.633275 6.062129 6.221294 5.788948 25 C 6.133648 6.713285 6.954223 7.133646 6.847718 26 C 7.192536 7.748857 8.099861 8.398747 8.144046 27 C 8.398795 8.854468 9.072062 9.367144 9.201472 28 C 8.691155 9.058951 9.053583 9.246740 9.154677 29 C 7.844297 8.196969 8.049634 8.119198 8.028287 30 C 6.538618 6.990717 6.940346 6.985974 6.796464 31 C 10.052829 10.349840 10.260944 10.456590 10.431961 32 H 5.707278 6.396416 7.105473 6.703219 5.843640 33 H 5.499269 6.099127 5.993779 4.899152 3.900080 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387565 4.376977 3.700232 2.720747 37 H 5.620612 6.437080 7.257051 7.639050 7.172962 38 H 7.232981 7.853202 8.386957 8.761682 8.454704 39 H 9.252363 9.702909 9.991435 10.350712 10.192304 40 H 8.343414 8.616030 8.291127 8.269860 8.245887 41 H 5.998878 6.436911 6.242931 6.143974 5.941646 42 H 4.295641 5.226574 5.241833 4.225635 2.928677 43 H 4.685113 5.877655 6.282936 5.519406 4.196128 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540080 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819984 7.723163 6.625726 5.704826 4.230439 32 H 6.346461 7.349426 9.047315 9.483744 10.918716 33 H 5.014471 6.460427 8.787090 8.611542 9.788027 34 H 2.965859 3.099621 4.347837 4.738503 6.080125 35 H 4.882076 5.318212 6.780152 6.366898 7.077246 36 H 1.084846 2.122314 4.471729 3.899890 4.927740 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141513 5.894714 4.628747 3.402129 41 H 4.449035 3.719561 4.034855 2.670156 2.141784 42 H 2.762320 4.151343 6.480835 6.206918 7.346631 43 H 3.051540 4.062906 6.029325 6.066406 7.330792 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254923 13.654641 12.787386 11.411858 33 H 11.073939 12.193853 12.177031 11.026344 9.779121 34 H 6.997232 8.275405 8.737820 8.029928 6.705461 35 H 8.162115 9.020698 8.931292 7.955819 6.972199 36 H 6.257558 7.314513 7.289797 6.190091 4.902504 37 H 2.915356 4.251228 5.292357 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624320 9.729927 9.737913 8.631977 7.368871 43 H 8.451768 9.652890 9.877451 8.943524 7.634834 31 32 33 34 35 31 C 0.000000 32 H 15.066862 0.000000 33 H 13.464041 4.163096 0.000000 34 H 10.130252 5.620916 6.059300 0.000000 35 H 10.053607 8.144743 6.989139 4.186854 0.000000 36 H 8.603520 6.919801 4.897454 3.974544 5.127162 37 H 6.632547 9.730292 9.760062 5.053167 7.592945 38 H 4.580539 11.775566 11.293637 6.878015 8.504228 39 H 2.671745 14.059966 13.175717 9.049508 9.917646 40 H 2.673083 13.269100 11.201518 8.647813 8.139762 41 H 4.596757 10.792078 8.889417 6.311556 6.322155 42 H 11.039105 5.196735 2.577365 4.781786 6.217933 43 H 11.230188 4.791366 3.556563 4.774092 7.295314 36 37 38 39 40 36 H 0.000000 37 H 5.543323 0.000000 38 H 6.621722 2.248049 0.000000 39 H 8.318566 4.700132 2.453234 0.000000 40 H 6.499433 6.335961 4.949131 4.294179 0.000000 41 H 4.083131 4.785245 4.287364 4.948672 2.478736 42 H 2.504245 7.485118 8.874399 10.706405 8.879190 43 H 3.185301 6.905711 8.515499 10.536028 9.359228 41 42 43 41 H 0.000000 42 H 6.531305 0.000000 43 H 6.982076 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571431227 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000017 0.000015 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2106. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2042 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2106. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3307 2644. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000885 0.000000008 -0.000000151 2 9 0.000000453 0.000001452 -0.000000216 3 9 0.000001133 -0.000000282 0.000000286 4 8 -0.000000451 -0.000000174 -0.000000262 5 1 -0.000000514 -0.000000120 -0.000000079 6 7 0.000000455 -0.000000306 0.000000325 7 7 -0.000000150 -0.000000440 0.000000020 8 7 0.000000223 -0.000000460 0.000000160 9 7 -0.000000122 -0.000000109 0.000000107 10 7 -0.000000131 0.000000034 0.000000056 11 6 -0.000000087 -0.000000469 0.000000220 12 6 0.000000398 -0.000000645 0.000000195 13 6 0.000000077 -0.000000745 0.000000109 14 6 -0.000000051 -0.000000084 0.000000063 15 6 0.000000461 -0.000000048 0.000000062 16 6 0.000000080 0.000000698 -0.000000117 17 6 0.000000369 0.000000815 -0.000000103 18 6 0.000001084 0.000001051 0.000000122 19 6 0.000001031 0.000000481 0.000000184 20 6 0.000000640 0.000000114 0.000000222 21 6 0.000000009 -0.000000197 -0.000000022 22 6 -0.000000161 -0.000000019 0.000000018 23 6 -0.000000858 0.000000264 -0.000000343 24 6 -0.000000493 -0.000000043 -0.000000216 25 6 -0.000000385 0.000000023 -0.000000138 26 6 -0.000000750 0.000000202 -0.000000332 27 6 -0.000000686 0.000000232 -0.000000136 28 6 -0.000000299 0.000000012 0.000000020 29 6 0.000000092 -0.000000039 0.000000112 30 6 0.000000040 -0.000000169 0.000000037 31 6 -0.000000091 -0.000000032 -0.000000314 32 1 -0.000000193 -0.000000204 -0.000000051 33 1 0.000000787 -0.000000815 0.000000475 34 1 -0.000000185 0.000000613 -0.000000212 35 1 0.000001152 0.000001105 0.000000047 36 1 0.000000296 -0.000000430 0.000000221 37 1 -0.000001171 0.000000353 -0.000000427 38 1 -0.000001079 0.000000290 -0.000000381 39 1 -0.000000906 0.000000292 -0.000000361 40 1 0.000000404 -0.000000235 0.000000164 41 1 0.000000264 -0.000000193 0.000000110 42 1 0.000000382 -0.000000800 0.000000333 43 1 -0.000000180 -0.000000980 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001452 RMS 0.000000462 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 0.000000055 Search for a local minimum. Step number 166 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 3.59D-11 DEPred=-7.51D-12 R=-4.78D+00 Trust test=-4.78D+00 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-3.79654248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05147 0.00000 0.00000 -0.00000 -0.00000 2.05147 R20 2.06580 0.00000 0.00000 0.00000 0.00000 2.06580 R21 2.94621 -0.00000 0.00000 -0.00000 -0.00000 2.94621 R22 2.77978 0.00000 0.00000 0.00000 0.00000 2.77978 R23 2.80287 0.00000 0.00000 0.00000 0.00000 2.80287 R24 2.78383 0.00000 0.00000 0.00000 0.00000 2.78383 R25 2.97925 0.00000 0.00000 0.00000 0.00000 2.97925 R26 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74146 0.00000 0.00000 0.00000 0.00000 2.74146 R29 2.53896 -0.00000 0.00000 -0.00000 -0.00000 2.53896 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51026 -0.00000 0.00000 -0.00000 -0.00000 2.51026 R32 2.79126 0.00000 0.00000 0.00000 0.00000 2.79126 R33 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R34 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78647 -0.00000 0.00000 -0.00000 -0.00000 2.78647 R37 2.64364 -0.00000 0.00000 -0.00000 -0.00000 2.64364 R38 2.64221 -0.00000 0.00000 -0.00000 -0.00000 2.64221 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R41 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R44 2.71040 -0.00000 0.00000 -0.00000 -0.00000 2.71040 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R47 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A1 1.55224 -0.00000 0.00000 0.00000 0.00000 1.55224 A2 1.87114 0.00000 0.00000 0.00000 0.00000 1.87115 A3 1.79634 0.00000 0.00000 0.00000 0.00000 1.79634 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.90655 0.00000 0.00000 0.00000 0.00000 1.90655 A6 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A7 2.28237 0.00000 0.00000 0.00000 0.00000 2.28238 A8 1.95571 -0.00000 0.00000 0.00000 0.00000 1.95571 A9 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A10 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A11 2.12562 0.00000 0.00000 0.00000 0.00000 2.12562 A12 1.92730 -0.00000 0.00000 -0.00000 -0.00000 1.92730 A13 2.21085 0.00000 0.00000 0.00000 0.00000 2.21085 A14 2.14501 -0.00000 0.00000 -0.00000 -0.00000 2.14501 A15 1.93301 -0.00000 0.00000 -0.00000 -0.00000 1.93301 A16 1.88749 0.00000 0.00000 0.00000 0.00000 1.88749 A17 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A18 1.95813 -0.00000 0.00000 -0.00000 -0.00000 1.95813 A19 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A20 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A21 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A22 2.01142 0.00000 0.00000 -0.00000 -0.00000 2.01142 A23 2.00318 0.00000 0.00000 0.00000 0.00000 2.00318 A24 2.12862 -0.00000 0.00000 -0.00000 -0.00000 2.12862 A25 2.10606 -0.00000 0.00000 -0.00000 -0.00000 2.10606 A26 2.03719 0.00000 0.00000 0.00000 0.00000 2.03719 A27 2.14979 -0.00000 0.00000 0.00000 0.00000 2.14979 A28 1.94103 0.00000 0.00000 -0.00000 -0.00000 1.94103 A29 2.08288 0.00000 0.00000 -0.00000 -0.00000 2.08288 A30 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A31 2.10252 -0.00000 0.00000 0.00000 0.00000 2.10252 A32 2.08094 0.00000 0.00000 -0.00000 -0.00000 2.08094 A33 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A34 2.11024 0.00000 0.00000 0.00000 0.00000 2.11024 A35 2.07335 0.00000 0.00000 0.00000 0.00000 2.07335 A36 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A37 2.01875 0.00000 0.00000 -0.00000 -0.00000 2.01875 A38 2.06751 -0.00000 0.00000 -0.00000 -0.00000 2.06751 A39 2.17806 0.00000 0.00000 0.00000 0.00000 2.17806 A40 2.15312 -0.00000 0.00000 0.00000 0.00000 2.15312 A41 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05842 A42 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A43 2.09038 0.00000 0.00000 -0.00000 -0.00000 2.09038 A44 2.18801 0.00000 0.00000 0.00000 0.00000 2.18802 A45 2.02983 -0.00000 0.00000 0.00000 0.00000 2.02983 A46 2.15340 0.00000 0.00000 0.00000 0.00000 2.15340 A47 1.93343 -0.00000 0.00000 0.00000 0.00000 1.93343 A48 1.93634 -0.00000 0.00000 -0.00000 -0.00000 1.93634 A49 1.98940 -0.00000 0.00000 -0.00000 -0.00000 1.98940 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09768 -0.00000 0.00000 0.00000 0.00000 2.09768 A52 1.93484 0.00000 0.00000 0.00000 0.00000 1.93484 A53 2.10138 0.00000 0.00000 0.00000 0.00000 2.10138 A54 2.24696 -0.00000 0.00000 -0.00000 -0.00000 2.24696 A55 1.99251 0.00000 0.00000 0.00000 0.00000 1.99251 A56 2.07669 -0.00000 0.00000 -0.00000 -0.00000 2.07669 A57 2.21398 -0.00000 0.00000 0.00000 0.00000 2.21398 A58 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A59 2.08784 -0.00000 0.00000 -0.00000 -0.00000 2.08784 A60 2.07356 -0.00000 0.00000 -0.00000 -0.00000 2.07356 A61 2.10924 0.00000 0.00000 0.00000 0.00000 2.10924 A62 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.07369 -0.00000 0.00000 -0.00000 -0.00000 2.07369 A64 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A65 2.10028 0.00000 0.00000 -0.00000 -0.00000 2.10028 A66 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A67 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A68 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A69 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A70 2.09215 -0.00000 0.00000 -0.00000 -0.00000 2.09215 A71 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A72 2.09997 0.00000 0.00000 0.00000 0.00000 2.09997 A73 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A74 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A75 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A76 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14094 A77 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.01125 0.00000 0.00000 0.00000 0.00000 0.01125 D2 3.12924 0.00000 0.00000 0.00001 0.00001 3.12924 D3 -0.01016 -0.00000 0.00000 -0.00000 -0.00000 -0.01016 D4 3.13615 -0.00000 0.00000 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D23 2.23767 -0.00000 0.00000 -0.00002 -0.00002 2.23765 D24 0.08540 -0.00000 0.00000 -0.00002 -0.00002 0.08538 D25 -1.98662 -0.00000 0.00000 -0.00002 -0.00002 -1.98664 D26 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D27 -3.12849 -0.00000 0.00000 -0.00001 -0.00001 -3.12850 D28 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 1.14124 -0.00000 0.00000 -0.00000 -0.00000 1.14124 D31 -1.37108 -0.00000 0.00000 -0.00000 -0.00000 -1.37109 D32 -2.67876 0.00000 0.00000 -0.00000 -0.00000 -2.67876 D33 -3.03100 -0.00000 0.00000 -0.00000 -0.00000 -3.03101 D34 0.73986 -0.00000 0.00000 -0.00000 -0.00000 0.73985 D35 -0.56781 -0.00000 0.00000 -0.00000 -0.00000 -0.56782 D36 -0.93308 -0.00000 0.00000 -0.00000 -0.00000 -0.93308 D37 2.83778 -0.00000 0.00000 -0.00000 -0.00000 2.83778 D38 1.53011 0.00000 0.00000 -0.00000 -0.00000 1.53011 D39 -0.04648 0.00000 0.00000 0.00000 0.00000 -0.04648 D40 -2.56673 0.00000 0.00000 -0.00000 -0.00000 -2.56673 D41 2.45206 0.00000 0.00000 0.00000 0.00000 2.45207 D42 -0.06818 0.00000 0.00000 -0.00000 -0.00000 -0.06818 D43 0.09740 -0.00000 0.00000 0.00000 0.00000 0.09740 D44 2.66497 -0.00000 0.00000 0.00000 0.00000 2.66497 D45 -2.35370 -0.00000 0.00000 -0.00000 -0.00000 -2.35370 D46 0.21386 -0.00000 0.00000 0.00000 0.00000 0.21386 D47 -2.87497 0.00000 0.00000 -0.00000 -0.00000 -2.87498 D48 0.27998 0.00000 0.00000 -0.00000 -0.00000 0.27997 D49 -0.28336 -0.00000 0.00000 -0.00000 -0.00000 -0.28336 D50 2.87159 -0.00000 0.00000 -0.00000 -0.00000 2.87159 D51 2.28868 -0.00000 0.00000 -0.00001 -0.00001 2.28867 D52 -0.83955 -0.00000 0.00000 -0.00001 -0.00001 -0.83956 D53 0.07753 0.00000 0.00000 0.00001 0.00001 0.07754 D54 3.06492 0.00000 0.00000 0.00001 0.00001 3.06492 D55 -2.47239 0.00000 0.00000 0.00000 0.00000 -2.47239 D56 0.51500 0.00000 0.00000 0.00000 0.00000 0.51500 D57 1.24608 0.00000 0.00000 0.00001 0.00001 1.24608 D58 -2.04972 0.00000 0.00000 0.00001 0.00001 -2.04972 D59 -0.19971 -0.00000 0.00000 0.00000 0.00000 -0.19970 D60 -2.55695 0.00000 0.00000 0.00000 0.00000 -2.55695 D61 2.31914 -0.00000 0.00000 -0.00000 -0.00000 2.31914 D62 -0.03811 0.00000 0.00000 -0.00000 -0.00000 -0.03811 D63 3.13673 0.00000 0.00000 0.00000 0.00000 3.13673 D64 -0.20040 0.00000 0.00000 0.00000 0.00000 -0.20039 D65 -0.01837 0.00000 0.00000 0.00000 0.00000 -0.01837 D66 2.92769 0.00000 0.00000 0.00000 0.00000 2.92770 D67 -2.83343 0.00000 0.00000 0.00000 0.00000 -2.83342 D68 0.50559 0.00000 0.00000 0.00000 0.00000 0.50560 D69 0.49955 0.00000 0.00000 0.00000 0.00000 0.49955 D70 -2.44461 -0.00000 0.00000 0.00000 0.00000 -2.44461 D71 -0.27234 -0.00000 0.00000 -0.00000 -0.00000 -0.27234 D72 2.65769 -0.00000 0.00000 -0.00000 -0.00000 2.65769 D73 2.73577 0.00000 0.00000 -0.00000 -0.00000 2.73577 D74 -0.24569 0.00000 0.00000 -0.00000 -0.00000 -0.24569 D75 -0.11879 -0.00000 0.00000 -0.00001 -0.00001 -0.11880 D76 2.99785 0.00000 0.00000 -0.00001 -0.00001 2.99784 D77 1.21497 -0.00000 0.00000 -0.00001 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-0.00092 D96 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D97 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D101 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D103 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D104 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D105 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D106 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.053438D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681379 5.296132 7.291144 2 9 0 -1.137531 7.905010 3.756139 3 9 0 3.818360 9.714339 3.895159 4 8 0 3.133400 5.687220 4.876694 5 1 0 3.391152 5.429056 3.965715 6 7 0 5.358892 7.366262 0.981250 7 7 0 4.540808 5.973089 2.545044 8 7 0 5.011681 7.104862 3.122680 9 7 0 2.004547 7.550154 8.468184 10 7 0 -0.402239 9.353916 15.460035 11 6 0 4.769146 6.181538 1.262315 12 6 0 5.489054 7.920798 2.171433 13 6 0 4.924411 7.275537 4.563121 14 6 0 3.515676 7.001727 5.052189 15 6 0 2.372612 8.051831 4.905975 16 6 0 1.032754 7.532435 4.538639 17 6 0 0.076643 8.366352 4.096376 18 6 0 0.271830 9.798991 4.214814 19 6 0 1.548646 10.216407 4.189289 20 6 0 2.585982 9.405629 4.365749 21 6 0 3.013394 7.630610 6.283466 22 6 0 2.262696 6.939591 7.351495 23 6 0 1.047647 5.496000 8.873047 24 6 0 1.313249 6.747718 9.348477 25 6 0 0.937736 7.291094 10.666803 26 6 0 0.270451 6.511202 11.617368 27 6 0 -0.076408 7.036778 12.849098 28 6 0 0.242487 8.363438 13.153810 29 6 0 0.909764 9.151775 12.213003 30 6 0 1.251852 8.616331 10.983087 31 6 0 -0.114385 8.912074 14.430057 32 1 0 4.500582 5.453284 0.510673 33 1 0 5.907922 8.892248 2.387983 34 1 0 0.829464 6.475475 4.642600 35 1 0 -0.577660 10.416228 4.500411 36 1 0 3.614107 8.436805 6.691002 37 1 0 0.524786 4.685885 9.358424 38 1 0 0.017865 5.479859 11.399588 39 1 0 -0.593105 6.425007 13.579443 40 1 0 1.156666 10.180294 12.449799 41 1 0 1.768602 9.220215 10.248001 42 1 0 5.254250 8.281121 4.805016 43 1 0 5.585839 6.551678 5.046405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220034 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844448 4.941163 4.201222 0.000000 5 H 3.741587 5.165583 4.307102 0.981309 0.000000 6 N 7.591067 7.084756 4.046921 4.790249 4.065931 7 N 5.582120 6.119036 4.042486 2.738451 1.906826 8 N 5.633694 6.233324 2.971550 2.934999 2.478941 9 N 2.563294 5.674676 5.374586 4.200432 5.166619 10 N 9.356166 11.816140 12.316238 11.745318 12.724532 11 C 6.831181 6.639153 4.507388 3.997969 3.126255 12 C 6.899181 6.813455 2.996538 4.225685 3.718792 13 C 4.677330 6.147731 2.759941 2.414291 2.473311 14 C 3.359557 4.914062 2.964557 1.380167 1.915521 15 C 3.709543 3.696591 2.424019 2.484158 2.966557 16 C 3.605280 2.336933 3.596439 2.816347 3.211617 17 C 4.712533 1.342690 3.982211 4.138890 4.430660 18 C 5.632617 2.404963 3.561912 5.053051 5.374807 19 C 5.817923 3.570116 2.343115 4.847423 5.134544 20 C 5.124862 4.060546 1.354811 3.793059 4.076942 21 C 2.870447 4.867531 3.270153 2.402118 3.218930 22 C 1.744284 5.041841 4.697401 2.907094 3.875388 23 C 1.715803 6.063092 7.088766 4.511958 5.438603 24 C 2.544649 6.214490 6.694408 4.943121 5.918671 25 C 3.990984 7.241609 7.747598 6.396773 7.375026 26 C 4.709917 8.107036 9.081864 7.369674 8.334123 27 C 6.083627 9.195744 10.124800 8.699620 9.670741 28 C 6.771235 9.509513 10.016707 9.166797 10.146220 29 C 6.299688 8.790016 8.829662 8.412438 9.382626 30 C 4.983840 7.644862 7.617828 7.029079 7.998677 31 C 8.201456 10.770029 11.273605 10.593135 11.572495 32 H 7.344889 6.952146 5.484229 4.581055 3.628876 33 H 7.405181 7.244646 2.704382 4.915675 4.562572 34 H 3.021820 2.588137 4.470169 2.446276 2.848756 35 H 6.253545 2.678360 4.492657 6.023045 6.396034 36 H 3.736233 5.610196 3.080674 3.329115 4.064904 37 H 2.446171 6.671706 8.122822 5.281424 6.152208 38 H 4.436254 8.101766 9.417592 7.231715 8.163585 39 H 6.781618 9.949076 11.138496 9.495736 10.454185 40 H 7.123348 9.274696 8.971265 9.024805 9.977318 41 H 4.914167 7.233233 6.693599 6.572341 7.514830 42 H 5.277916 6.488179 2.223451 3.351337 3.508537 43 H 4.675474 6.978539 3.801549 2.605868 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633501 6.149436 0.000000 10 N 15.709125 14.235894 13.659396 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439639 12 C 1.319465 2.198255 1.341084 7.206125 14.606440 13 C 3.609266 2.432315 1.453140 4.883701 12.305917 14 C 4.483622 2.897372 2.443700 3.775356 11.366887 15 C 4.979090 3.820502 3.322887 3.616143 10.990151 16 C 5.603400 4.325786 4.244953 4.047965 11.164851 17 C 6.213400 5.297462 5.185947 4.847237 11.416539 18 C 6.500176 5.970747 5.560330 5.113779 11.274195 19 C 5.738712 5.446313 4.776189 5.062183 11.470813 20 C 4.827306 4.349557 3.566899 4.539915 11.489792 21 C 5.803855 4.365337 3.776259 2.407746 9.942120 22 C 7.095667 5.406097 5.046495 1.298624 8.870133 23 C 9.185051 7.243853 7.167198 2.301982 7.770077 24 C 9.314521 7.569933 7.250276 1.377212 6.861947 25 C 10.647168 8.982329 8.575867 2.457462 5.387564 26 C 11.821605 10.041542 9.746354 3.742174 4.826969 27 C 13.057444 11.341236 10.977090 4.877123 3.506036 28 C 13.241721 11.693385 11.178229 5.071625 2.591407 29 C 12.212087 10.805459 10.180842 4.217512 3.507910 30 C 10.884263 9.434221 8.843464 2.833376 4.829401 31 C 14.601941 13.098167 12.545889 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130205 7.348905 14.522735 34 H 5.891918 4.292576 4.494133 4.143773 11.261413 35 H 7.545159 7.054336 6.641086 5.534022 11.012386 36 H 6.065608 4.910971 4.057118 2.556406 9.688553 37 H 10.036436 8.012956 8.054079 3.344586 7.738187 38 H 11.858619 9.955061 9.802349 4.101970 5.627791 39 H 13.965196 12.178639 11.883591 5.842835 3.485909 40 H 12.534157 11.280832 10.550572 4.846627 3.489213 41 H 10.109401 8.807071 8.109407 2.452044 5.647630 42 H 3.933078 3.308093 2.067046 4.951129 12.110994 43 H 4.152173 2.771942 2.082400 5.052839 12.335044 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075173 3.610770 1.516144 0.000000 15 C 4.745274 4.148144 2.689211 1.559068 0.000000 16 C 5.149742 5.060939 3.900204 2.590422 1.483216 17 C 5.901262 5.761781 4.990850 3.821352 2.454761 18 C 6.482982 5.909521 5.304304 4.364450 2.818431 19 C 5.934557 4.986821 4.492689 3.866261 2.424448 20 C 4.979184 3.930340 3.169305 2.667260 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576550 22 C 6.628352 6.181035 3.869447 2.619281 2.688815 23 C 8.499574 8.397462 6.063952 4.791382 4.901578 24 C 8.811912 8.385906 6.018199 4.834594 4.749609 25 C 10.215440 9.658277 7.290319 6.184933 5.985376 26 C 11.294869 10.883311 8.485632 7.339869 7.199681 27 C 12.588263 12.073458 9.681044 8.584643 8.373842 28 C 12.909647 12.179285 9.843977 8.843319 8.524161 29 C 11.984770 11.104878 8.840721 7.917749 7.532759 30 C 10.620404 9.802188 7.516740 6.550375 6.205325 31 C 14.307136 13.514992 11.199292 10.235780 9.880957 32 H 1.080485 3.134299 4.463471 4.898273 5.531671 33 H 3.148315 1.079842 2.883101 4.049062 4.420973 34 H 5.199406 5.468766 4.173129 2.767750 2.221615 35 H 7.550244 6.961058 6.335665 5.358981 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262751 9.314583 7.004137 5.731685 5.879486 38 H 11.217457 11.002315 8.604414 7.405420 7.370678 39 H 13.435947 13.014328 10.604737 9.483078 9.309731 40 H 12.417724 11.380673 9.210494 8.390045 7.932097 41 H 9.948838 8.986723 6.786661 5.913580 5.501563 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185800 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635576 2.647831 22 C 3.126720 4.172562 4.688122 4.609440 3.885941 23 C 4.788986 5.656710 6.388800 6.668646 6.161770 24 C 4.881495 5.633270 6.062121 6.221289 5.788948 25 C 6.133650 6.713284 6.954218 7.133642 6.847719 26 C 7.192525 7.748836 8.099837 8.398731 8.144039 27 C 8.398788 8.854453 9.072042 9.367130 9.201466 28 C 8.691160 9.058953 9.053581 9.246739 9.154679 29 C 7.844313 8.196988 8.049651 8.119212 8.028296 30 C 6.538635 6.990737 6.940364 6.985988 6.796474 31 C 10.052834 10.349844 10.260944 10.456590 10.431963 32 H 5.707295 6.396442 7.105503 6.703245 5.843659 33 H 5.499243 6.099098 5.993749 4.899121 3.900052 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376971 3.700228 2.720747 37 H 5.620605 6.437066 7.257035 7.639039 7.172957 38 H 7.232959 7.853166 8.386917 8.761655 8.454690 39 H 9.252349 9.702884 9.991405 10.350691 10.192294 40 H 8.343439 8.616062 8.291159 8.269884 8.245903 41 H 5.998908 6.436949 6.242969 6.144003 5.941665 42 H 4.295639 5.226572 5.241829 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519404 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540080 1.474534 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280593 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472914 5.509850 4.953686 3.761356 2.419432 30 C 5.114794 4.125740 3.772325 2.483432 1.398198 31 C 8.819983 7.723163 6.625726 5.704825 4.230439 32 H 6.346465 7.349428 9.047314 9.483746 10.918718 33 H 5.014460 6.460418 8.787083 8.611533 9.788018 34 H 2.965861 3.099624 4.347834 4.738506 6.080130 35 H 4.882071 5.318205 6.780134 6.366886 7.077237 36 H 1.084846 2.122314 4.471730 3.899889 4.927738 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306634 4.853570 2.728392 2.737251 2.159563 39 H 8.227491 6.870789 5.070038 4.651818 3.402507 40 H 6.926182 6.141512 5.894714 4.628747 3.402129 41 H 4.449033 3.719560 4.034855 2.670156 2.141784 42 H 2.762320 4.151344 6.480840 6.206919 7.346631 43 H 3.051539 4.062905 6.029331 6.066406 7.330789 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654644 12.787390 11.411862 33 H 11.073934 12.193847 12.177021 11.026330 9.779107 34 H 6.997225 8.275402 8.737828 8.029946 6.705480 35 H 8.162083 9.020671 8.931288 7.955837 6.972219 36 H 6.257560 7.314514 7.289794 6.190085 4.902497 37 H 2.915355 4.251228 5.292357 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624326 9.729931 9.737911 8.631968 7.368862 43 H 8.451777 9.652895 9.877444 8.943507 7.634817 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464031 4.163097 0.000000 34 H 10.130261 5.620926 6.059276 0.000000 35 H 10.053605 8.144775 6.989109 4.186854 0.000000 36 H 8.603517 6.919806 4.897447 3.974545 5.127155 37 H 6.632547 9.730291 9.760056 5.053163 7.592925 38 H 4.580538 11.775566 11.293636 6.877997 8.504177 39 H 2.671744 14.059967 13.175713 9.049498 9.917606 40 H 2.673083 13.269105 11.201502 8.647839 8.139799 41 H 4.596757 10.792083 8.889400 6.311585 6.322198 42 H 11.039101 5.196736 2.577366 4.781785 6.217929 43 H 11.230180 4.791359 3.556574 4.774094 7.295312 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621727 2.248047 0.000000 39 H 8.318569 4.700131 2.453234 0.000000 40 H 6.499424 6.335961 4.949131 4.294179 0.000000 41 H 4.083119 4.785245 4.287364 4.948671 2.478736 42 H 2.504246 7.485123 8.874412 10.706414 8.879176 43 H 3.185299 6.905719 8.515520 10.536040 9.359203 41 42 43 41 H 0.000000 42 H 6.531288 0.000000 43 H 6.982048 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185736 0.0636831 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571634766 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000010 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2695. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2233 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2695. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3121 2938. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 3 cycles NFock= 3 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 -0.000000697 0.000000289 -0.000000384 2 9 0.000000251 0.000001379 -0.000000252 3 9 0.000000765 -0.000000255 0.000000375 4 8 -0.000000493 -0.000000153 0.000000002 5 1 -0.000000478 -0.000000085 -0.000000059 6 7 0.000000381 -0.000000600 0.000000317 7 7 -0.000000300 -0.000000402 0.000000053 8 7 0.000000176 -0.000000568 0.000000164 9 7 -0.000000111 -0.000000131 -0.000000256 10 7 -0.000000092 0.000000021 -0.000000101 11 6 0.000000088 -0.000000125 -0.000000126 12 6 0.000000564 -0.000000731 0.000000239 13 6 0.000000114 -0.000000656 0.000000308 14 6 -0.000000053 -0.000000482 0.000000015 15 6 0.000000220 0.000000394 0.000000062 16 6 0.000000226 0.000000522 -0.000000104 17 6 0.000000591 0.000001007 -0.000000049 18 6 0.000000884 0.000000807 -0.000000025 19 6 0.000001362 0.000000411 0.000000232 20 6 0.000000813 0.000000168 0.000000200 21 6 0.000000028 -0.000000294 0.000000282 22 6 -0.000000290 -0.000000084 -0.000000118 23 6 -0.000000871 0.000000076 -0.000000287 24 6 -0.000000455 0.000000152 -0.000000059 25 6 -0.000000415 0.000000088 -0.000000098 26 6 -0.000000732 0.000000135 -0.000000117 27 6 -0.000000601 0.000000277 -0.000000247 28 6 -0.000000244 0.000000080 -0.000000063 29 6 -0.000000008 -0.000000203 0.000000110 30 6 -0.000000040 0.000000017 0.000000048 31 6 -0.000000143 -0.000000038 -0.000000117 32 1 -0.000000214 -0.000000120 0.000000013 33 1 0.000000810 -0.000000874 0.000000403 34 1 -0.000000186 0.000000708 -0.000000216 35 1 0.000001078 0.000001216 0.000000079 36 1 0.000000311 -0.000000500 0.000000161 37 1 -0.000001193 0.000000241 -0.000000387 38 1 -0.000001022 0.000000239 -0.000000376 39 1 -0.000000886 0.000000249 -0.000000341 40 1 0.000000384 -0.000000202 0.000000132 41 1 0.000000255 -0.000000182 0.000000111 42 1 0.000000429 -0.000000830 0.000000307 43 1 -0.000000206 -0.000000961 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001379 RMS 0.000000461 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 0.000000090 Search for a local minimum. Step number 167 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -1.14D-11 DEPred=-1.05D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.66377365D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18784 0.81216 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 -0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 0.00000 2.49343 R9 2.56077 0.00000 -0.00000 0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 -0.00000 0.00000 2.49343 R11 2.53428 0.00000 -0.00000 0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 -0.00000 0.00000 2.74604 R13 2.45404 -0.00000 -0.00000 0.00000 -0.00000 2.45404 R14 2.60255 0.00000 -0.00000 0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 -0.00000 0.00000 -0.00000 2.18665 R16 2.04182 -0.00000 -0.00000 0.00000 -0.00000 2.04182 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 -0.00000 0.00000 -0.00000 2.86510 R19 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R20 2.06580 -0.00000 -0.00000 0.00000 0.00000 2.06580 R21 2.94621 0.00000 0.00000 -0.00000 0.00000 2.94621 R22 2.77978 -0.00000 -0.00000 0.00000 -0.00000 2.77978 R23 2.80287 -0.00000 -0.00000 0.00000 -0.00000 2.80287 R24 2.78383 -0.00000 -0.00000 0.00000 0.00000 2.78383 R25 2.97925 -0.00000 -0.00000 -0.00000 -0.00000 2.97925 R26 2.53897 0.00000 0.00000 -0.00000 0.00000 2.53897 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.74146 0.00000 -0.00000 0.00000 -0.00000 2.74146 R29 2.53896 0.00000 0.00000 -0.00000 0.00000 2.53896 R30 2.05640 0.00000 0.00000 -0.00000 0.00000 2.05640 R31 2.51026 -0.00000 0.00000 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0.00000 0.00141 D92 -3.13792 0.00000 0.00000 0.00000 0.00000 -3.13792 D93 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14055 D94 -0.00055 0.00000 -0.00000 0.00000 -0.00000 -0.00055 D95 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D96 3.14116 0.00000 -0.00000 0.00000 -0.00000 3.14116 D97 -0.00097 0.00000 -0.00000 0.00000 -0.00000 -0.00097 D98 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D99 3.13839 -0.00000 -0.00000 -0.00000 -0.00000 3.13839 D100 -0.00201 -0.00000 -0.00000 -0.00000 -0.00000 -0.00201 D101 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 -0.00000 0.00000 -3.14078 D103 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D104 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D105 0.00045 -0.00000 0.00000 -0.00000 0.00000 0.00046 D106 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D107 3.14126 -0.00000 0.00000 -0.00000 0.00000 3.14126 D108 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 D110 3.14109 -0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.678609D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681378 5.296131 7.291144 2 9 0 -1.137529 7.905027 3.756143 3 9 0 3.818370 9.714336 3.895163 4 8 0 3.133393 5.687219 4.876693 5 1 0 3.391141 5.429056 3.965712 6 7 0 5.358895 7.366260 0.981250 7 7 0 4.540794 5.973091 2.545038 8 7 0 5.011680 7.104857 3.122678 9 7 0 2.004548 7.550152 8.468184 10 7 0 -0.402249 9.353918 15.460031 11 6 0 4.769135 6.181542 1.262310 12 6 0 5.489062 7.920791 2.171435 13 6 0 4.924411 7.275528 4.563120 14 6 0 3.515675 7.001723 5.052188 15 6 0 2.372615 8.051833 4.905978 16 6 0 1.032755 7.532442 4.538642 17 6 0 0.076647 8.366364 4.096379 18 6 0 0.271840 9.799001 4.214817 19 6 0 1.548657 10.216413 4.189293 20 6 0 2.585991 9.405631 4.365753 21 6 0 3.013397 7.630607 6.283467 22 6 0 2.262696 6.939589 7.351495 23 6 0 1.047648 5.495998 8.873048 24 6 0 1.313249 6.747716 9.348477 25 6 0 0.937736 7.291093 10.666803 26 6 0 0.270480 6.511191 11.617380 27 6 0 -0.076383 7.036768 12.849109 28 6 0 0.242481 8.363438 13.153808 29 6 0 0.909731 9.151785 12.212989 30 6 0 1.251822 8.616340 10.983075 31 6 0 -0.114394 8.912076 14.430053 32 1 0 4.500564 5.453293 0.510665 33 1 0 5.907941 8.892235 2.387988 34 1 0 0.829460 6.475483 4.642603 35 1 0 -0.577648 10.416242 4.500414 36 1 0 3.614114 8.436798 6.691004 37 1 0 0.524784 4.685885 9.358423 38 1 0 0.017919 5.479839 11.399611 39 1 0 -0.593057 6.424990 13.579464 40 1 0 1.156610 10.180312 12.449775 41 1 0 1.768551 9.220231 10.247980 42 1 0 5.254255 8.281110 4.805017 43 1 0 5.585836 6.551664 5.046402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220039 0.000000 3 F 5.968245 5.277676 0.000000 4 O 2.844446 4.941162 4.201222 0.000000 5 H 3.741585 5.165578 4.307101 0.981309 0.000000 6 N 7.591069 7.084760 4.046921 4.790252 4.065935 7 N 5.582119 6.119028 4.042481 2.738451 1.906827 8 N 5.633693 6.233323 2.971549 2.935000 2.478943 9 N 2.563294 5.674673 5.374585 4.200432 5.166619 10 N 9.356166 11.816129 12.316236 11.745318 12.724532 11 C 6.831181 6.639148 4.507383 3.997971 3.126257 12 C 6.899182 6.813462 2.996541 4.225688 3.718796 13 C 4.677327 6.147731 2.759941 2.414291 2.473312 14 C 3.359556 4.914062 2.964557 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484158 2.966556 16 C 3.605283 2.336933 3.596439 2.816347 3.211614 17 C 4.712538 1.342690 3.982211 4.138889 4.430657 18 C 5.632622 2.404963 3.561912 5.053051 5.374803 19 C 5.817927 3.570116 2.343115 4.847423 5.134542 20 C 5.124864 4.060547 1.354810 3.793059 4.076940 21 C 2.870447 4.867531 3.270153 2.402118 3.218929 22 C 1.744284 5.041841 4.697401 2.907093 3.875387 23 C 1.715803 6.063096 7.088766 4.511957 5.438602 24 C 2.544649 6.214490 6.694407 4.943120 5.918670 25 C 3.990984 7.241606 7.747597 6.396772 7.375025 26 C 4.709917 8.107053 9.081866 7.369672 8.334121 27 C 6.083626 9.195756 10.124801 8.699618 9.670739 28 C 6.771235 9.509505 10.016706 9.166796 10.146219 29 C 6.299688 8.789990 8.829659 8.412439 9.382627 30 C 4.983840 7.644835 7.617824 7.029080 7.998678 31 C 8.201456 10.770019 11.273604 10.593135 11.572495 32 H 7.344890 6.952138 5.484223 4.581056 3.628878 33 H 7.405183 7.244659 2.704392 4.915679 4.562576 34 H 3.021822 2.588137 4.470169 2.446276 2.848754 35 H 6.253552 2.678359 4.492657 6.023045 6.396031 36 H 3.736232 5.610197 3.080673 3.329115 4.064904 37 H 2.446172 6.671709 8.122822 5.281422 6.152207 38 H 4.436254 8.101802 9.417596 7.231711 8.163581 39 H 6.781618 9.949100 11.138499 9.495734 10.454183 40 H 7.123348 9.274656 8.971259 9.024807 9.977319 41 H 4.914167 7.233188 6.693592 6.572343 7.514832 42 H 5.277913 6.488180 2.223452 3.351337 3.508537 43 H 4.675470 6.978539 3.801550 2.605867 2.691622 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633500 6.149436 0.000000 10 N 15.709126 14.235895 13.659398 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439639 12 C 1.319465 2.198255 1.341084 7.206127 14.606443 13 C 3.609266 2.432315 1.453140 4.883702 12.305920 14 C 4.483624 2.897370 2.443701 3.775356 11.366888 15 C 4.979093 3.820498 3.322888 3.616141 10.990147 16 C 5.603405 4.325780 4.244953 4.047962 11.164844 17 C 6.213403 5.297454 5.185946 4.847235 11.416531 18 C 6.500178 5.970738 5.560329 5.113779 11.274188 19 C 5.738712 5.446305 4.776188 5.062183 11.470809 20 C 4.827307 4.349550 3.566898 4.539914 11.489789 21 C 5.803856 4.365335 3.776259 2.407746 9.942121 22 C 7.095669 5.406096 5.046495 1.298624 8.870134 23 C 9.185053 7.243852 7.167198 2.301982 7.770077 24 C 9.314523 7.569931 7.250276 1.377212 6.861947 25 C 10.647170 8.982328 8.575868 2.457462 5.387564 26 C 11.821606 10.041539 9.746351 3.742174 4.826969 27 C 13.057445 11.341234 10.977088 4.877123 3.506036 28 C 13.241722 11.693384 11.178230 5.071625 2.591407 29 C 12.212089 10.805461 10.180847 4.217513 3.507909 30 C 10.884266 9.434223 8.843469 2.833377 4.829400 31 C 14.601943 13.098167 12.545891 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599362 16.209133 33 H 2.146849 3.227252 2.130205 7.348909 14.522739 34 H 5.891924 4.292572 4.494134 4.143768 11.261404 35 H 7.545160 7.054327 6.641085 5.534022 11.012379 36 H 6.065608 4.910969 4.057118 2.556407 9.688556 37 H 10.036437 8.012955 8.054078 3.344586 7.738187 38 H 11.858619 9.955056 9.802343 4.101969 5.627791 39 H 13.965196 12.178636 11.883587 5.842835 3.485909 40 H 12.534160 11.280834 10.550579 4.846628 3.489212 41 H 10.109405 8.807074 8.109415 2.452046 5.647629 42 H 3.933077 3.308093 2.067046 4.951130 12.110998 43 H 4.152172 2.771945 2.082400 5.052841 12.335050 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075173 3.610773 1.516144 0.000000 15 C 4.745273 4.148149 2.689212 1.559069 0.000000 16 C 5.149740 5.060945 3.900204 2.590422 1.483215 17 C 5.901258 5.761787 4.990850 3.821352 2.454761 18 C 6.482976 5.909526 5.304304 4.364450 2.818431 19 C 5.934551 4.986825 4.492690 3.866262 2.424448 20 C 4.979179 3.930344 3.169306 2.667261 1.473139 21 C 5.513114 4.808527 2.595698 1.470995 1.576550 22 C 6.628352 6.181037 3.869446 2.619280 2.688815 23 C 8.499575 8.397463 6.063950 4.791381 4.901579 24 C 8.811912 8.385908 6.018198 4.834594 4.749608 25 C 10.215440 9.658279 7.290320 6.184933 5.985375 26 C 11.294868 10.883310 8.485627 7.339868 7.199685 27 C 12.588263 12.073458 9.681041 8.584642 8.373845 28 C 12.909647 12.179288 9.843979 8.843320 8.524158 29 C 11.984770 11.104883 8.840729 7.917751 7.532751 30 C 10.620405 9.802193 7.516748 6.550376 6.205316 31 C 14.307136 13.514995 11.199295 10.235780 9.880954 32 H 1.080485 3.134299 4.463472 4.898273 5.531668 33 H 3.148315 1.079842 2.883101 4.049066 4.420981 34 H 5.199406 5.468773 4.173130 2.767750 2.221615 35 H 7.550238 6.961063 6.335666 5.358982 3.802494 36 H 5.990908 4.920183 2.755597 2.180561 2.208130 37 H 9.262752 9.314584 7.004135 5.731684 5.879487 38 H 11.217456 11.002312 8.604404 7.405417 7.370686 39 H 13.435946 13.014327 10.604731 9.483076 9.309736 40 H 12.417725 11.380679 9.210506 8.390048 7.932085 41 H 9.948839 8.986731 6.786674 5.913584 5.501548 42 H 4.146601 2.668468 1.085590 2.172690 2.892509 43 H 3.888875 3.185798 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061697 3.635577 2.647831 22 C 3.126719 4.172563 4.688123 4.609442 3.885941 23 C 4.788987 5.656713 6.388805 6.668649 6.161772 24 C 4.881494 5.633270 6.062123 6.221290 5.788948 25 C 6.133647 6.713282 6.954218 7.133643 6.847718 26 C 7.192534 7.748851 8.099854 8.398743 8.144045 27 C 8.398793 8.854463 9.072055 9.367140 9.201471 28 C 8.691154 9.058947 9.053577 9.246737 9.154677 29 C 7.844298 8.196967 8.049630 8.119197 8.028287 30 C 6.538619 6.990715 6.940343 6.985973 6.796464 31 C 10.052828 10.349837 10.260939 10.456587 10.431961 32 H 5.707290 6.396434 7.105493 6.703236 5.843652 33 H 5.499254 6.099109 5.993760 4.899133 3.900062 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387564 4.376973 3.700230 2.720747 37 H 5.620606 6.437069 7.257040 7.639042 7.172959 38 H 7.232977 7.853195 8.386948 8.761676 8.454702 39 H 9.252360 9.702903 9.991427 10.350707 10.192302 40 H 8.343416 8.616029 8.291125 8.269859 8.245889 41 H 5.998880 6.436911 6.242930 6.143974 5.941647 42 H 4.295640 5.226573 5.241831 4.225632 2.928674 43 H 4.685114 5.877656 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346464 7.349427 9.047314 9.483745 10.918717 33 H 5.014464 6.460421 8.787086 8.611536 9.788022 34 H 2.965860 3.099622 4.347834 4.738503 6.080125 35 H 4.882073 5.318208 6.780140 6.366889 7.077238 36 H 1.084846 2.122314 4.471730 3.899890 4.927740 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141513 5.894714 4.628747 3.402129 41 H 4.449035 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151343 6.480838 6.206919 7.346631 43 H 3.051539 4.062905 6.029329 6.066406 7.330791 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654643 12.787389 11.411860 33 H 11.073934 12.193848 12.177025 11.026338 9.779114 34 H 6.997231 8.275405 8.737821 8.029930 6.705463 35 H 8.162104 9.020688 8.931284 7.955813 6.972194 36 H 6.257558 7.314513 7.289796 6.190090 4.902503 37 H 2.915355 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624321 9.729927 9.737913 8.631976 7.368870 43 H 8.451769 9.652890 9.877449 8.943521 7.634831 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464035 4.163097 0.000000 34 H 10.130253 5.620924 6.059286 0.000000 35 H 10.053599 8.144765 6.989120 4.186854 0.000000 36 H 8.603519 6.919804 4.897449 3.974544 5.127158 37 H 6.632546 9.730292 9.760058 5.053162 7.592931 38 H 4.580538 11.775566 11.293633 6.878013 8.504216 39 H 2.671744 14.059967 13.175713 9.049507 9.917634 40 H 2.673083 13.269103 11.201512 8.647816 8.139758 41 H 4.596757 10.792081 8.889410 6.311559 6.322152 42 H 11.039104 5.196735 2.577365 4.781786 6.217930 43 H 11.230186 4.791362 3.556570 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621722 2.248049 0.000000 39 H 8.318566 4.700131 2.453234 0.000000 40 H 6.499432 6.335960 4.949131 4.294179 0.000000 41 H 4.083130 4.785244 4.287364 4.948671 2.478736 42 H 2.504245 7.485122 8.874401 10.706407 8.879189 43 H 3.185299 6.905716 8.515502 10.536029 9.359224 41 42 43 41 H 0.000000 42 H 6.531303 0.000000 43 H 6.982072 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572117361 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1956 1837. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1952 63. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 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 -0.000000819 0.000000080 -0.000000251 2 9 0.000000343 0.000001402 -0.000000237 3 9 0.000000934 -0.000000264 0.000000342 4 8 -0.000000495 -0.000000131 -0.000000101 5 1 -0.000000461 -0.000000135 -0.000000112 6 7 0.000000398 -0.000000512 0.000000109 7 7 -0.000000114 -0.000000287 0.000000008 8 7 0.000000112 -0.000000666 0.000000253 9 7 -0.000000165 -0.000000079 0.000000050 10 7 -0.000000102 0.000000023 -0.000000023 11 6 -0.000000039 -0.000000379 0.000000099 12 6 0.000000467 -0.000000646 0.000000398 13 6 0.000000048 -0.000000695 0.000000184 14 6 -0.000000011 -0.000000135 0.000000041 15 6 0.000000311 -0.000000017 0.000000038 16 6 0.000000162 0.000000622 -0.000000119 17 6 0.000000539 0.000001047 -0.000000084 18 6 0.000000906 0.000000811 0.000000071 19 6 0.000000997 0.000000586 0.000000186 20 6 0.000000946 0.000000074 0.000000248 21 6 0.000000122 -0.000000259 0.000000080 22 6 -0.000000301 -0.000000066 -0.000000085 23 6 -0.000000857 0.000000201 -0.000000304 24 6 -0.000000458 0.000000025 -0.000000181 25 6 -0.000000411 0.000000047 -0.000000130 26 6 -0.000000745 0.000000159 -0.000000239 27 6 -0.000000671 0.000000251 -0.000000230 28 6 -0.000000252 0.000000047 -0.000000039 29 6 0.000000075 -0.000000144 0.000000116 30 6 0.000000005 -0.000000072 0.000000034 31 6 -0.000000142 -0.000000005 -0.000000160 32 1 -0.000000185 -0.000000145 -0.000000029 33 1 0.000000800 -0.000000779 0.000000423 34 1 -0.000000185 0.000000675 -0.000000221 35 1 0.000001171 0.000001141 0.000000050 36 1 0.000000316 -0.000000457 0.000000205 37 1 -0.000001154 0.000000318 -0.000000428 38 1 -0.000001081 0.000000286 -0.000000387 39 1 -0.000000941 0.000000273 -0.000000355 40 1 0.000000438 -0.000000218 0.000000167 41 1 0.000000302 -0.000000199 0.000000132 42 1 0.000000405 -0.000000827 0.000000320 43 1 -0.000000211 -0.000000951 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001402 RMS 0.000000458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000031 Search for a local minimum. Step number 168 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -6.82D-12 DEPred=-3.68D-11 R= 1.85D-01 Trust test= 1.85D-01 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.93415317D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74424 0.25576 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 -0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 0.00000 0.00000 2.74604 R13 2.45404 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0.00000 0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.380791D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681378 5.296132 7.291144 2 9 0 -1.137529 7.905022 3.756140 3 9 0 3.818367 9.714338 3.895163 4 8 0 3.133395 5.687219 4.876694 5 1 0 3.391144 5.429056 3.965713 6 7 0 5.358894 7.366260 0.981250 7 7 0 4.540797 5.973090 2.545040 8 7 0 5.011680 7.104858 3.122679 9 7 0 2.004547 7.550153 8.468184 10 7 0 -0.402246 9.353917 15.460032 11 6 0 4.769137 6.181541 1.262311 12 6 0 5.489061 7.920792 2.171435 13 6 0 4.924411 7.275531 4.563120 14 6 0 3.515675 7.001724 5.052188 15 6 0 2.372614 8.051833 4.905977 16 6 0 1.032755 7.532440 4.538640 17 6 0 0.076646 8.366361 4.096377 18 6 0 0.271837 9.798999 4.214816 19 6 0 1.548654 10.216412 4.189292 20 6 0 2.585988 9.405631 4.365752 21 6 0 3.013396 7.630608 6.283467 22 6 0 2.262695 6.939590 7.351495 23 6 0 1.047647 5.495999 8.873047 24 6 0 1.313249 6.747717 9.348477 25 6 0 0.937736 7.291093 10.666803 26 6 0 0.270473 6.511194 11.617377 27 6 0 -0.076389 7.036771 12.849106 28 6 0 0.242483 8.363438 13.153809 29 6 0 0.909739 9.151782 12.212993 30 6 0 1.251829 8.616338 10.983078 31 6 0 -0.114391 8.912075 14.430054 32 1 0 4.500568 5.453291 0.510667 33 1 0 5.907937 8.892237 2.387986 34 1 0 0.829461 6.475481 4.642601 35 1 0 -0.577651 10.416238 4.500413 36 1 0 3.614112 8.436800 6.691004 37 1 0 0.524784 4.685885 9.358423 38 1 0 0.017906 5.479844 11.399605 39 1 0 -0.593069 6.424994 13.579459 40 1 0 1.156625 10.180307 12.449782 41 1 0 1.768564 9.220227 10.247986 42 1 0 5.254254 8.281113 4.805017 43 1 0 5.585837 6.551668 5.046403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220038 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844446 4.941162 4.201223 0.000000 5 H 3.741585 5.165580 4.307102 0.981309 0.000000 6 N 7.591068 7.084758 4.046922 4.790251 4.065934 7 N 5.582119 6.119029 4.042483 2.738451 1.906826 8 N 5.633693 6.233323 2.971550 2.935000 2.478942 9 N 2.563294 5.674674 5.374585 4.200431 5.166618 10 N 9.356166 11.816134 12.316236 11.745317 12.724532 11 C 6.831181 6.639148 4.507386 3.997971 3.126257 12 C 6.899182 6.813460 2.996542 4.225687 3.718795 13 C 4.677328 6.147731 2.759942 2.414291 2.473311 14 C 3.359556 4.914062 2.964557 1.380167 1.915521 15 C 3.709544 3.696591 2.424019 2.484158 2.966556 16 C 3.605283 2.336933 3.596439 2.816347 3.211615 17 C 4.712537 1.342690 3.982211 4.138890 4.430658 18 C 5.632620 2.404963 3.561912 5.053051 5.374804 19 C 5.817925 3.570116 2.343115 4.847423 5.134543 20 C 5.124863 4.060547 1.354810 3.793059 4.076941 21 C 2.870447 4.867531 3.270153 2.402118 3.218929 22 C 1.744284 5.041841 4.697400 2.907093 3.875387 23 C 1.715803 6.063096 7.088766 4.511956 5.438601 24 C 2.544649 6.214491 6.694407 4.943119 5.918670 25 C 3.990984 7.241609 7.747597 6.396772 7.375025 26 C 4.709917 8.107051 9.081865 7.369672 8.334121 27 C 6.083627 9.195755 10.124801 8.699618 9.670739 28 C 6.771235 9.509508 10.016706 9.166796 10.146219 29 C 6.299688 8.789999 8.829659 8.412439 9.382626 30 C 4.983840 7.644844 7.617825 7.029079 7.998677 31 C 8.201456 10.770024 11.273604 10.593135 11.572494 32 H 7.344889 6.952138 5.484226 4.581056 3.628878 33 H 7.405183 7.244656 2.704391 4.915678 4.562575 34 H 3.021822 2.588137 4.470169 2.446276 2.848754 35 H 6.253549 2.678359 4.492657 6.023045 6.396031 36 H 3.736232 5.610197 3.080673 3.329115 4.064904 37 H 2.446171 6.671709 8.122822 5.281422 6.152206 38 H 4.436254 8.101795 9.417595 7.231712 8.163582 39 H 6.781618 9.949096 11.138498 9.495734 10.454183 40 H 7.123348 9.274668 8.971260 9.024806 9.977318 41 H 4.914167 7.233201 6.693594 6.572342 7.514831 42 H 5.277914 6.488180 2.223452 3.351337 3.508537 43 H 4.675471 6.978539 3.801550 2.605867 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633500 6.149436 0.000000 10 N 15.709126 14.235894 13.659398 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439639 12 C 1.319465 2.198255 1.341084 7.206127 14.606442 13 C 3.609266 2.432316 1.453140 4.883702 12.305919 14 C 4.483624 2.897370 2.443701 3.775356 11.366887 15 C 4.979092 3.820498 3.322887 3.616141 10.990148 16 C 5.603403 4.325780 4.244952 4.047963 11.164847 17 C 6.213402 5.297455 5.185946 4.847235 11.416535 18 C 6.500178 5.970740 5.560330 5.113779 11.274191 19 C 5.738713 5.446307 4.776189 5.062182 11.470810 20 C 4.827307 4.349552 3.566899 4.539914 11.489789 21 C 5.803856 4.365335 3.776259 2.407746 9.942120 22 C 7.095669 5.406096 5.046495 1.298624 8.870134 23 C 9.185053 7.243852 7.167197 2.301982 7.770077 24 C 9.314522 7.569931 7.250276 1.377212 6.861947 25 C 10.647170 8.982328 8.575868 2.457462 5.387563 26 C 11.821606 10.041540 9.746352 3.742174 4.826969 27 C 13.057445 11.341234 10.977088 4.877123 3.506036 28 C 13.241722 11.693384 11.178230 5.071625 2.591407 29 C 12.212089 10.805460 10.180846 4.217513 3.507909 30 C 10.884266 9.434222 8.843468 2.833377 4.829400 31 C 14.601943 13.098167 12.545891 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599362 16.209133 33 H 2.146849 3.227252 2.130205 7.348908 14.522739 34 H 5.891921 4.292571 4.494133 4.143770 11.261408 35 H 7.545160 7.054329 6.641085 5.534022 11.012382 36 H 6.065608 4.910970 4.057118 2.556407 9.688555 37 H 10.036437 8.012955 8.054078 3.344586 7.738187 38 H 11.858619 9.955057 9.802345 4.101969 5.627791 39 H 13.965196 12.178636 11.883588 5.842835 3.485909 40 H 12.534160 11.280834 10.550578 4.846628 3.489212 41 H 10.109404 8.807073 8.109413 2.452046 5.647629 42 H 3.933077 3.308093 2.067046 4.951130 12.110997 43 H 4.152172 2.771945 2.082400 5.052840 12.335048 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075173 3.610772 1.516144 0.000000 15 C 4.745273 4.148148 2.689212 1.559069 0.000000 16 C 5.149740 5.060943 3.900203 2.590422 1.483215 17 C 5.901258 5.761785 4.990850 3.821352 2.454761 18 C 6.482977 5.909525 5.304304 4.364450 2.818431 19 C 5.934553 4.986825 4.492690 3.866262 2.424448 20 C 4.979181 3.930344 3.169306 2.667261 1.473139 21 C 5.513114 4.808527 2.595698 1.470995 1.576550 22 C 6.628352 6.181037 3.869447 2.619280 2.688815 23 C 8.499574 8.397463 6.063951 4.791381 4.901579 24 C 8.811912 8.385907 6.018198 4.834594 4.749609 25 C 10.215440 9.658279 7.290319 6.184933 5.985376 26 C 11.294868 10.883311 8.485628 7.339868 7.199685 27 C 12.588263 12.073458 9.681041 8.584642 8.373845 28 C 12.909647 12.179288 9.843978 8.843320 8.524159 29 C 11.984770 11.104882 8.840727 7.917750 7.532754 30 C 10.620405 9.802192 7.516746 6.550376 6.205319 31 C 14.307136 13.514994 11.199294 10.235780 9.880955 32 H 1.080485 3.134299 4.463472 4.898273 5.531668 33 H 3.148315 1.079842 2.883101 4.049065 4.420980 34 H 5.199404 5.468771 4.173129 2.767750 2.221615 35 H 7.550239 6.961062 6.335666 5.358981 3.802494 36 H 5.990908 4.920183 2.755597 2.180561 2.208130 37 H 9.262751 9.314584 7.004135 5.731684 5.879487 38 H 11.217456 11.002313 8.604406 7.405418 7.370685 39 H 13.435946 13.014327 10.604732 9.483076 9.309735 40 H 12.417725 11.380678 9.210503 8.390048 7.932089 41 H 9.948839 8.986729 6.786671 5.913583 5.501553 42 H 4.146601 2.668468 1.085590 2.172690 2.892509 43 H 3.888875 3.185798 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061696 3.635576 2.647831 22 C 3.126720 4.172562 4.688122 4.609441 3.885941 23 C 4.788987 5.656713 6.388804 6.668648 6.161771 24 C 4.881495 5.633271 6.062123 6.221290 5.788948 25 C 6.133649 6.713283 6.954218 7.133643 6.847718 26 C 7.192533 7.748848 8.099851 8.398740 8.144043 27 C 8.398793 8.854462 9.072053 9.367137 9.201470 28 C 8.691157 9.058950 9.053579 9.246738 9.154677 29 C 7.844303 8.196974 8.049637 8.119201 8.028290 30 C 6.538624 6.990722 6.940349 6.985977 6.796467 31 C 10.052831 10.349840 10.260941 10.456588 10.431962 32 H 5.707290 6.396435 7.105495 6.703238 5.843654 33 H 5.499251 6.099107 5.993758 4.899131 3.900061 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387564 4.376973 3.700229 2.720747 37 H 5.620607 6.437069 7.257039 7.639042 7.172958 38 H 7.232974 7.853189 8.386941 8.761671 8.454699 39 H 9.252358 9.702899 9.991422 10.350703 10.192300 40 H 8.343423 8.616039 8.291135 8.269866 8.245892 41 H 5.998889 6.436922 6.242941 6.143982 5.941652 42 H 4.295639 5.226572 5.241830 4.225632 2.928674 43 H 4.685114 5.877656 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540080 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796157 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346464 7.349427 9.047314 9.483745 10.918717 33 H 5.014463 6.460421 8.787085 8.611536 9.788021 34 H 2.965861 3.099623 4.347835 4.738505 6.080128 35 H 4.882072 5.318206 6.780139 6.366889 7.077238 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141513 5.894714 4.628747 3.402129 41 H 4.449034 3.719561 4.034855 2.670156 2.141784 42 H 2.762320 4.151344 6.480838 6.206919 7.346632 43 H 3.051539 4.062905 6.029329 6.066406 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931968 13.254924 13.654643 12.787389 11.411861 33 H 11.073934 12.193848 12.177025 11.026337 9.779113 34 H 6.997231 8.275406 8.737825 8.029936 6.705469 35 H 8.162099 9.020684 8.931286 7.955820 6.972201 36 H 6.257559 7.314514 7.289795 6.190089 4.902501 37 H 2.915355 4.251228 5.292357 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624322 9.729928 9.737913 8.631974 7.368868 43 H 8.451771 9.652891 9.877447 8.943517 7.634827 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464035 4.163096 0.000000 34 H 10.130256 5.620923 6.059283 0.000000 35 H 10.053601 8.144767 6.989119 4.186854 0.000000 36 H 8.603518 6.919804 4.897450 3.974545 5.127157 37 H 6.632546 9.730291 9.760058 5.053164 7.592929 38 H 4.580538 11.775566 11.293634 6.878010 8.504207 39 H 2.671744 14.059966 13.175713 9.049507 9.917628 40 H 2.673083 13.269104 11.201510 8.647824 8.139770 41 H 4.596757 10.792082 8.889408 6.311568 6.322165 42 H 11.039103 5.196736 2.577365 4.781785 6.217930 43 H 11.230184 4.791361 3.556571 4.774093 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621723 2.248048 0.000000 39 H 8.318567 4.700131 2.453234 0.000000 40 H 6.499430 6.335961 4.949131 4.294179 0.000000 41 H 4.083127 4.785245 4.287364 4.948671 2.478736 42 H 2.504246 7.485122 8.874404 10.706409 8.879186 43 H 3.185300 6.905716 8.515506 10.536031 9.359218 41 42 43 41 H 0.000000 42 H 6.531300 0.000000 43 H 6.982066 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185737 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571840715 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2848 1711. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 2 cycles NFock= 2 Conv=0.90D-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 0.000000052 -0.000000209 2 9 0.000000387 0.000001423 -0.000000225 3 9 0.000001005 -0.000000242 0.000000327 4 8 -0.000000497 -0.000000087 -0.000000089 5 1 -0.000000470 -0.000000172 -0.000000197 6 7 0.000000436 -0.000000481 0.000000108 7 7 -0.000000172 -0.000000244 0.000000017 8 7 0.000000097 -0.000000722 0.000000142 9 7 -0.000000156 -0.000000047 0.000000115 10 7 -0.000000142 0.000000068 0.000000048 11 6 -0.000000087 -0.000000398 0.000000211 12 6 0.000000519 -0.000000608 0.000000445 13 6 0.000000061 -0.000000714 0.000000169 14 6 -0.000000003 -0.000000140 0.000000075 15 6 0.000000321 -0.000000088 0.000000073 16 6 0.000000110 0.000000660 -0.000000111 17 6 0.000000539 0.000001052 -0.000000085 18 6 0.000000888 0.000000814 0.000000100 19 6 0.000000896 0.000000621 0.000000198 20 6 0.000000963 0.000000028 0.000000207 21 6 0.000000126 -0.000000203 -0.000000034 22 6 -0.000000260 -0.000000106 -0.000000045 23 6 -0.000000844 0.000000214 -0.000000292 24 6 -0.000000485 -0.000000026 -0.000000238 25 6 -0.000000394 0.000000029 -0.000000144 26 6 -0.000000729 0.000000141 -0.000000193 27 6 -0.000000571 0.000000325 -0.000000162 28 6 -0.000000281 0.000000081 0.000000025 29 6 -0.000000058 -0.000000171 0.000000162 30 6 -0.000000017 -0.000000028 0.000000044 31 6 -0.000000060 -0.000000125 -0.000000402 32 1 -0.000000198 -0.000000155 -0.000000041 33 1 0.000000828 -0.000000778 0.000000423 34 1 -0.000000189 0.000000666 -0.000000205 35 1 0.000001206 0.000001122 0.000000023 36 1 0.000000307 -0.000000445 0.000000222 37 1 -0.000001152 0.000000342 -0.000000438 38 1 -0.000001021 0.000000266 -0.000000371 39 1 -0.000000873 0.000000257 -0.000000358 40 1 0.000000378 -0.000000215 0.000000122 41 1 0.000000238 -0.000000182 0.000000095 42 1 0.000000401 -0.000000837 0.000000317 43 1 -0.000000200 -0.000000949 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001423 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000070 Search for a local minimum. Step number 169 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 2.27D-12 DEPred=-3.38D-12 R=-6.73D-01 Trust test=-6.73D-01 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.25865998D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25308 0.74692 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 -0.00000 0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 0.00000 -0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 0.00000 -0.00000 0.00000 0.00000 2.18665 R16 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R17 2.04061 0.00000 -0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05147 -0.00000 -0.00000 -0.00000 -0.00000 2.05147 R20 2.06580 -0.00000 0.00000 -0.00000 -0.00000 2.06580 R21 2.94621 -0.00000 0.00000 -0.00000 -0.00000 2.94621 R22 2.77978 0.00000 0.00000 -0.00000 -0.00000 2.77978 R23 2.80287 -0.00000 0.00000 -0.00000 -0.00000 2.80287 R24 2.78383 0.00000 0.00000 0.00000 0.00000 2.78383 R25 2.97925 -0.00000 -0.00000 0.00000 0.00000 2.97925 R26 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.74146 -0.00000 0.00000 -0.00000 -0.00000 2.74146 R29 2.53896 -0.00000 -0.00000 0.00000 -0.00000 2.53896 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51026 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.910168D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681376 5.296131 7.291143 2 9 0 -1.137529 7.905026 3.756142 3 9 0 3.818369 9.714338 3.895165 4 8 0 3.133394 5.687219 4.876693 5 1 0 3.391144 5.429056 3.965713 6 7 0 5.358892 7.366260 0.981249 7 7 0 4.540798 5.973089 2.545040 8 7 0 5.011680 7.104857 3.122679 9 7 0 2.004548 7.550152 8.468184 10 7 0 -0.402249 9.353918 15.460030 11 6 0 4.769137 6.181540 1.262311 12 6 0 5.489058 7.920792 2.171434 13 6 0 4.924411 7.275529 4.563120 14 6 0 3.515676 7.001724 5.052188 15 6 0 2.372615 8.051833 4.905977 16 6 0 1.032755 7.532442 4.538641 17 6 0 0.076647 8.366363 4.096379 18 6 0 0.271840 9.799001 4.214818 19 6 0 1.548657 10.216414 4.189295 20 6 0 2.585991 9.405631 4.365754 21 6 0 3.013397 7.630607 6.283467 22 6 0 2.262696 6.939589 7.351495 23 6 0 1.047646 5.495999 8.873047 24 6 0 1.313249 6.747716 9.348477 25 6 0 0.937736 7.291093 10.666803 26 6 0 0.270478 6.511191 11.617379 27 6 0 -0.076384 7.036769 12.849108 28 6 0 0.242482 8.363438 13.153808 29 6 0 0.909733 9.151784 12.212990 30 6 0 1.251824 8.616339 10.983075 31 6 0 -0.114393 8.912076 14.430053 32 1 0 4.500568 5.453289 0.510667 33 1 0 5.907933 8.892238 2.387985 34 1 0 0.829461 6.475483 4.642601 35 1 0 -0.577648 10.416241 4.500416 36 1 0 3.614114 8.436798 6.691004 37 1 0 0.524781 4.685885 9.358422 38 1 0 0.017916 5.479840 11.399610 39 1 0 -0.593060 6.424991 13.579462 40 1 0 1.156614 10.180310 12.449777 41 1 0 1.768554 9.220230 10.247981 42 1 0 5.254255 8.281111 4.805017 43 1 0 5.585837 6.551666 5.046402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220037 0.000000 3 F 5.968245 5.277676 0.000000 4 O 2.844447 4.941162 4.201223 0.000000 5 H 3.741586 5.165581 4.307103 0.981309 0.000000 6 N 7.591068 7.084756 4.046923 4.790250 4.065933 7 N 5.582120 6.119031 4.042485 2.738451 1.906826 8 N 5.633694 6.233323 2.971551 2.934999 2.478941 9 N 2.563294 5.674674 5.374584 4.200432 5.166619 10 N 9.356166 11.816130 12.316234 11.745318 12.724532 11 C 6.831181 6.639149 4.507388 3.997970 3.126256 12 C 6.899181 6.813457 2.996541 4.225686 3.718794 13 C 4.677328 6.147731 2.759942 2.414291 2.473311 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709544 3.696591 2.424019 2.484158 2.966557 16 C 3.605283 2.336933 3.596439 2.816347 3.211616 17 C 4.712536 1.342690 3.982211 4.138890 4.430659 18 C 5.632619 2.404962 3.561912 5.053051 5.374805 19 C 5.817925 3.570116 2.343115 4.847423 5.134544 20 C 5.124863 4.060547 1.354810 3.793060 4.076942 21 C 2.870447 4.867531 3.270153 2.402118 3.218929 22 C 1.744284 5.041841 4.697400 2.907093 3.875387 23 C 1.715803 6.063095 7.088766 4.511957 5.438602 24 C 2.544649 6.214490 6.694407 4.943120 5.918671 25 C 3.990984 7.241607 7.747596 6.396773 7.375026 26 C 4.709917 8.107053 9.081865 7.369672 8.334121 27 C 6.083627 9.195756 10.124800 8.699619 9.670740 28 C 6.771235 9.509506 10.016704 9.166796 10.146219 29 C 6.299688 8.789992 8.829657 8.412439 9.382627 30 C 4.983840 7.644837 7.617823 7.029080 7.998678 31 C 8.201456 10.770020 11.273602 10.593135 11.572495 32 H 7.344889 6.952140 5.484228 4.581055 3.628877 33 H 7.405182 7.244651 2.704388 4.915677 4.562574 34 H 3.021822 2.588137 4.470169 2.446276 2.848755 35 H 6.253548 2.678359 4.492657 6.023045 6.396033 36 H 3.736232 5.610196 3.080673 3.329115 4.064904 37 H 2.446171 6.671708 8.122822 5.281423 6.152207 38 H 4.436254 8.101801 9.417595 7.231712 8.163582 39 H 6.781618 9.949099 11.138497 9.495734 10.454183 40 H 7.123348 9.274659 8.971257 9.024807 9.977319 41 H 4.914167 7.233191 6.693591 6.572343 7.514832 42 H 5.277915 6.488179 2.223451 3.351337 3.508537 43 H 4.675472 6.978539 3.801550 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633501 6.149436 0.000000 10 N 15.709125 14.235895 13.659398 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439639 12 C 1.319465 2.198255 1.341084 7.206126 14.606442 13 C 3.609266 2.432315 1.453140 4.883702 12.305920 14 C 4.483623 2.897371 2.443701 3.775356 11.366887 15 C 4.979091 3.820500 3.322887 3.616141 10.990147 16 C 5.603401 4.325782 4.244952 4.047963 11.164845 17 C 6.213400 5.297458 5.185946 4.847235 11.416531 18 C 6.500176 5.970743 5.560330 5.113778 11.274187 19 C 5.738712 5.446310 4.776190 5.062182 11.470807 20 C 4.827307 4.349554 3.566899 4.539913 11.489787 21 C 5.803855 4.365336 3.776259 2.407746 9.942120 22 C 7.095668 5.406097 5.046495 1.298624 8.870133 23 C 9.185052 7.243852 7.167198 2.301982 7.770077 24 C 9.314522 7.569932 7.250276 1.377211 6.861947 25 C 10.647169 8.982328 8.575868 2.457462 5.387563 26 C 11.821605 10.041540 9.746352 3.742174 4.826969 27 C 13.057444 11.341235 10.977088 4.877123 3.506036 28 C 13.241722 11.693385 11.178230 5.071625 2.591407 29 C 12.212088 10.805461 10.180847 4.217512 3.507909 30 C 10.884265 9.434223 8.843468 2.833377 4.829400 31 C 14.601942 13.098167 12.545891 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209133 33 H 2.146849 3.227252 2.130206 7.348907 14.522738 34 H 5.891920 4.292573 4.494133 4.143771 11.261407 35 H 7.545159 7.054331 6.641085 5.534021 11.012377 36 H 6.065608 4.910970 4.057118 2.556407 9.688555 37 H 10.036436 8.012956 8.054078 3.344586 7.738187 38 H 11.858618 9.955057 9.802344 4.101969 5.627791 39 H 13.965195 12.178637 11.883587 5.842834 3.485909 40 H 12.534159 11.280835 10.550579 4.846628 3.489212 41 H 10.109404 8.807075 8.109414 2.452046 5.647629 42 H 3.933077 3.308093 2.067046 4.951131 12.110998 43 H 4.152173 2.771944 2.082400 5.052841 12.335049 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075173 3.610771 1.516144 0.000000 15 C 4.745273 4.148146 2.689212 1.559069 0.000000 16 C 5.149740 5.060941 3.900203 2.590422 1.483215 17 C 5.901259 5.761783 4.990850 3.821352 2.454761 18 C 6.482978 5.909523 5.304304 4.364450 2.818431 19 C 5.934554 4.986823 4.492690 3.866262 2.424448 20 C 4.979182 3.930343 3.169306 2.667261 1.473139 21 C 5.513114 4.808526 2.595698 1.470995 1.576550 22 C 6.628352 6.181036 3.869447 2.619281 2.688815 23 C 8.499574 8.397463 6.063951 4.791382 4.901579 24 C 8.811912 8.385907 6.018199 4.834594 4.749608 25 C 10.215440 9.658278 7.290320 6.184934 5.985375 26 C 11.294868 10.883310 8.485628 7.339868 7.199686 27 C 12.588263 12.073457 9.681041 8.584642 8.373845 28 C 12.909647 12.179287 9.843979 8.843320 8.524158 29 C 11.984770 11.104882 8.840728 7.917751 7.532752 30 C 10.620405 9.802192 7.516748 6.550376 6.205317 31 C 14.307135 13.514993 11.199294 10.235780 9.880954 32 H 1.080485 3.134299 4.463472 4.898273 5.531669 33 H 3.148315 1.079842 2.883101 4.049064 4.420977 34 H 5.199404 5.468768 4.173129 2.767750 2.221615 35 H 7.550240 6.961060 6.335666 5.358981 3.802494 36 H 5.990908 4.920182 2.755597 2.180561 2.208130 37 H 9.262751 9.314583 7.004136 5.731685 5.879486 38 H 11.217456 11.002312 8.604405 7.405418 7.370687 39 H 13.435946 13.014326 10.604731 9.483076 9.309736 40 H 12.417725 11.380678 9.210505 8.390048 7.932086 41 H 9.948839 8.986729 6.786674 5.913583 5.501549 42 H 4.146601 2.668468 1.085590 2.172690 2.892509 43 H 3.888874 3.185799 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061696 3.635576 2.647831 22 C 3.126720 4.172562 4.688122 4.609441 3.885940 23 C 4.788987 5.656712 6.388802 6.668648 6.161771 24 C 4.881495 5.633270 6.062122 6.221289 5.788947 25 C 6.133649 6.713282 6.954216 7.133641 6.847717 26 C 7.192535 7.748850 8.099852 8.398741 8.144043 27 C 8.398794 8.854463 9.072053 9.367137 9.201469 28 C 8.691156 9.058948 9.053576 9.246735 9.154676 29 C 7.844300 8.196969 8.049630 8.119196 8.028286 30 C 6.538621 6.990716 6.940343 6.985972 6.796464 31 C 10.052829 10.349837 10.260937 10.456584 10.431959 32 H 5.707291 6.396437 7.105497 6.703241 5.843656 33 H 5.499248 6.099102 5.993754 4.899127 3.900057 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376972 3.700229 2.720747 37 H 5.620606 6.437068 7.257037 7.639040 7.172957 38 H 7.232978 7.853194 8.386946 8.761674 8.454701 39 H 9.252361 9.702902 9.991424 10.350704 10.192301 40 H 8.343418 8.616031 8.291125 8.269859 8.245888 41 H 5.998883 6.436913 6.242931 6.143974 5.941647 42 H 4.295639 5.226572 5.241830 4.225632 2.928674 43 H 4.685114 5.877656 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796157 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346464 7.349428 9.047314 9.483745 10.918717 33 H 5.014462 6.460420 8.787085 8.611535 9.788020 34 H 2.965861 3.099623 4.347835 4.738505 6.080128 35 H 4.882072 5.318206 6.780137 6.366887 7.077236 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141512 5.894714 4.628747 3.402129 41 H 4.449034 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206920 7.346632 43 H 3.051539 4.062906 6.029330 6.066406 7.330791 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931968 13.254925 13.654643 12.787389 11.411861 33 H 11.073933 12.193847 12.177023 11.026336 9.779113 34 H 6.997233 8.275407 8.737824 8.029933 6.705466 35 H 8.162101 9.020685 8.931282 7.955812 6.972193 36 H 6.257558 7.314513 7.289795 6.190089 4.902502 37 H 2.915356 4.251228 5.292357 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624322 9.729928 9.737913 8.631976 7.368870 43 H 8.451770 9.652890 9.877448 8.943519 7.634830 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464033 4.163097 0.000000 34 H 10.130255 5.620923 6.059280 0.000000 35 H 10.053597 8.144769 6.989114 4.186854 0.000000 36 H 8.603518 6.919805 4.897449 3.974545 5.127157 37 H 6.632546 9.730291 9.760057 5.053164 7.592927 38 H 4.580538 11.775566 11.293632 6.878015 8.504212 39 H 2.671744 14.059967 13.175712 9.049509 9.917630 40 H 2.673083 13.269103 11.201509 8.647819 8.139758 41 H 4.596757 10.792082 8.889408 6.311563 6.322153 42 H 11.039104 5.196736 2.577365 4.781785 6.217930 43 H 11.230185 4.791361 3.556572 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621722 2.248049 0.000000 39 H 8.318566 4.700132 2.453234 0.000000 40 H 6.499431 6.335960 4.949131 4.294179 0.000000 41 H 4.083129 4.785244 4.287364 4.948671 2.478736 42 H 2.504246 7.485123 8.874402 10.706408 8.879188 43 H 3.185300 6.905718 8.515503 10.536030 9.359222 41 42 43 41 H 0.000000 42 H 6.531303 0.000000 43 H 6.982070 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572234904 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000005 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2106. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3110 3021. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2904. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1168 228. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 3 cycles NFock= 3 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 -0.000000778 0.000000129 -0.000000281 2 9 0.000000356 0.000001406 -0.000000243 3 9 0.000000940 -0.000000259 0.000000343 4 8 -0.000000483 -0.000000143 -0.000000113 5 1 -0.000000487 -0.000000133 -0.000000110 6 7 0.000000422 -0.000000512 0.000000265 7 7 -0.000000210 -0.000000367 0.000000035 8 7 0.000000145 -0.000000590 0.000000169 9 7 -0.000000146 -0.000000115 -0.000000047 10 7 -0.000000076 -0.000000012 -0.000000103 11 6 -0.000000006 -0.000000308 0.000000060 12 6 0.000000500 -0.000000629 0.000000283 13 6 0.000000089 -0.000000684 0.000000205 14 6 -0.000000079 -0.000000264 0.000000082 15 6 0.000000332 0.000000130 0.000000058 16 6 0.000000170 0.000000607 -0.000000096 17 6 0.000000480 0.000000954 -0.000000074 18 6 0.000000969 0.000000906 0.000000041 19 6 0.000001156 0.000000435 0.000000228 20 6 0.000000778 0.000000133 0.000000184 21 6 0.000000078 -0.000000211 0.000000100 22 6 -0.000000258 -0.000000068 -0.000000051 23 6 -0.000000848 0.000000185 -0.000000291 24 6 -0.000000487 0.000000075 -0.000000139 25 6 -0.000000410 0.000000045 -0.000000129 26 6 -0.000000749 0.000000185 -0.000000307 27 6 -0.000000707 0.000000057 -0.000000284 28 6 -0.000000230 0.000000007 -0.000000131 29 6 0.000000176 -0.000000048 -0.000000037 30 6 0.000000039 -0.000000127 0.000000006 31 6 -0.000000244 0.000000145 0.000000201 32 1 -0.000000198 -0.000000154 -0.000000015 33 1 0.000000802 -0.000000821 0.000000428 34 1 -0.000000187 0.000000662 -0.000000218 35 1 0.000001124 0.000001163 0.000000056 36 1 0.000000295 -0.000000468 0.000000204 37 1 -0.000001169 0.000000298 -0.000000408 38 1 -0.000001080 0.000000286 -0.000000379 39 1 -0.000000953 0.000000268 -0.000000315 40 1 0.000000432 -0.000000184 0.000000193 41 1 0.000000282 -0.000000198 0.000000141 42 1 0.000000408 -0.000000820 0.000000315 43 1 -0.000000192 -0.000000962 0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001406 RMS 0.000000458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000028 Search for a local minimum. Step number 170 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 9.09D-12 DEPred=-6.91D-12 R=-1.32D+00 Trust test=-1.32D+00 RLast= 1.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.33403449D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75855 0.24145 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 -0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 -0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 0.00000 0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 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-0.00000 0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-8.013077D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681379 5.296131 7.291144 2 9 0 -1.137530 7.905025 3.756144 3 9 0 3.818368 9.714337 3.895162 4 8 0 3.133394 5.687219 4.876693 5 1 0 3.391142 5.429057 3.965712 6 7 0 5.358896 7.366259 0.981250 7 7 0 4.540793 5.973092 2.545038 8 7 0 5.011679 7.104857 3.122678 9 7 0 2.004547 7.550153 8.468184 10 7 0 -0.402250 9.353918 15.460030 11 6 0 4.769135 6.181542 1.262310 12 6 0 5.489064 7.920790 2.171435 13 6 0 4.924411 7.275530 4.563120 14 6 0 3.515676 7.001724 5.052188 15 6 0 2.372615 8.051833 4.905977 16 6 0 1.032755 7.532441 4.538642 17 6 0 0.076646 8.366363 4.096380 18 6 0 0.271839 9.799000 4.214819 19 6 0 1.548656 10.216413 4.189294 20 6 0 2.585990 9.405631 4.365753 21 6 0 3.013397 7.630608 6.283467 22 6 0 2.262696 6.939589 7.351495 23 6 0 1.047649 5.495998 8.873048 24 6 0 1.313249 6.747716 9.348477 25 6 0 0.937736 7.291093 10.666803 26 6 0 0.270477 6.511192 11.617378 27 6 0 -0.076386 7.036769 12.849107 28 6 0 0.242481 8.363438 13.153808 29 6 0 0.909733 9.151784 12.212990 30 6 0 1.251824 8.616339 10.983076 31 6 0 -0.114394 8.912076 14.430053 32 1 0 4.500563 5.453293 0.510665 33 1 0 5.907943 8.892234 2.387987 34 1 0 0.829461 6.475482 4.642602 35 1 0 -0.577649 10.416240 4.500417 36 1 0 3.614114 8.436799 6.691004 37 1 0 0.524786 4.685884 9.358424 38 1 0 0.017914 5.479841 11.399609 39 1 0 -0.593062 6.424991 13.579461 40 1 0 1.156615 10.180310 12.449778 41 1 0 1.768556 9.220229 10.247982 42 1 0 5.254254 8.281111 4.805016 43 1 0 5.585837 6.551666 5.046402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220039 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844446 4.941162 4.201222 0.000000 5 H 3.741585 5.165579 4.307102 0.981309 0.000000 6 N 7.591069 7.084762 4.046922 4.790252 4.065935 7 N 5.582118 6.119027 4.042480 2.738450 1.906826 8 N 5.633693 6.233324 2.971550 2.935000 2.478943 9 N 2.563294 5.674672 5.374586 4.200432 5.166619 10 N 9.356166 11.816128 12.316237 11.745318 12.724532 11 C 6.831181 6.639148 4.507384 3.997971 3.126257 12 C 6.899183 6.813464 2.996543 4.225688 3.718796 13 C 4.677327 6.147731 2.759942 2.414291 2.473312 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484158 2.966555 16 C 3.605283 2.336933 3.596439 2.816347 3.211614 17 C 4.712537 1.342690 3.982211 4.138890 4.430657 18 C 5.632621 2.404963 3.561912 5.053051 5.374804 19 C 5.817926 3.570116 2.343115 4.847423 5.134542 20 C 5.124863 4.060547 1.354810 3.793059 4.076941 21 C 2.870447 4.867531 3.270154 2.402118 3.218929 22 C 1.744284 5.041840 4.697401 2.907093 3.875387 23 C 1.715803 6.063095 7.088767 4.511956 5.438601 24 C 2.544649 6.214488 6.694408 4.943119 5.918670 25 C 3.990984 7.241605 7.747597 6.396772 7.375025 26 C 4.709917 8.107050 9.081866 7.369672 8.334120 27 C 6.083627 9.195753 10.124802 8.699618 9.670739 28 C 6.771235 9.509503 10.016707 9.166796 10.146219 29 C 6.299688 8.789991 8.829659 8.412439 9.382627 30 C 4.983840 7.644836 7.617825 7.029079 7.998677 31 C 8.201456 10.770018 11.273605 10.593135 11.572495 32 H 7.344889 6.952138 5.484223 4.581056 3.628878 33 H 7.405184 7.244662 2.704395 4.915679 4.562576 34 H 3.021822 2.588137 4.470169 2.446276 2.848754 35 H 6.253550 2.678359 4.492657 6.023045 6.396031 36 H 3.736232 5.610196 3.080674 3.329115 4.064904 37 H 2.446171 6.671709 8.122823 5.281422 6.152206 38 H 4.436254 8.101797 9.417596 7.231711 8.163581 39 H 6.781618 9.949095 11.138499 9.495734 10.454183 40 H 7.123348 9.274658 8.971260 9.024807 9.977319 41 H 4.914167 7.233191 6.693594 6.572343 7.514831 42 H 5.277914 6.488180 2.223452 3.351337 3.508537 43 H 4.675471 6.978539 3.801550 2.605867 2.691622 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206075 6.633500 6.149436 0.000000 10 N 15.709127 14.235894 13.659398 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439639 12 C 1.319465 2.198255 1.341084 7.206128 14.606444 13 C 3.609266 2.432316 1.453140 4.883702 12.305920 14 C 4.483624 2.897369 2.443701 3.775356 11.366888 15 C 4.979093 3.820496 3.322887 3.616141 10.990147 16 C 5.603406 4.325778 4.244953 4.047962 11.164844 17 C 6.213405 5.297453 5.185947 4.847233 11.416530 18 C 6.500181 5.970738 5.560330 5.113776 11.274186 19 C 5.738715 5.446305 4.776189 5.062181 11.470807 20 C 4.827308 4.349549 3.566898 4.539914 11.489789 21 C 5.803857 4.365334 3.776259 2.407746 9.942121 22 C 7.095670 5.406095 5.046495 1.298624 8.870134 23 C 9.185054 7.243851 7.167197 2.301982 7.770077 24 C 9.314523 7.569931 7.250276 1.377211 6.861947 25 C 10.647171 8.982327 8.575868 2.457462 5.387564 26 C 11.821607 10.041539 9.746352 3.742174 4.826969 27 C 13.057446 11.341234 10.977088 4.877123 3.506036 28 C 13.241723 11.693384 11.178231 5.071625 2.591407 29 C 12.212090 10.805460 10.180847 4.217512 3.507909 30 C 10.884267 9.434222 8.843469 2.833377 4.829400 31 C 14.601944 13.098166 12.545891 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599362 16.209132 33 H 2.146849 3.227252 2.130206 7.348910 14.522741 34 H 5.891924 4.292570 4.494133 4.143769 11.261406 35 H 7.545163 7.054326 6.641085 5.534019 11.012376 36 H 6.065609 4.910969 4.057118 2.556407 9.688556 37 H 10.036438 8.012954 8.054078 3.344586 7.738187 38 H 11.858620 9.955056 9.802344 4.101969 5.627791 39 H 13.965197 12.178636 11.883588 5.842835 3.485909 40 H 12.534161 11.280834 10.550579 4.846628 3.489213 41 H 10.109405 8.807073 8.109415 2.452046 5.647629 42 H 3.933077 3.308093 2.067046 4.951131 12.110998 43 H 4.152171 2.771946 2.082400 5.052841 12.335050 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075173 3.610773 1.516144 0.000000 15 C 4.745272 4.148150 2.689212 1.559068 0.000000 16 C 5.149740 5.060946 3.900204 2.590422 1.483215 17 C 5.901258 5.761789 4.990850 3.821352 2.454761 18 C 6.482977 5.909529 5.304304 4.364450 2.818431 19 C 5.934552 4.986828 4.492690 3.866262 2.424448 20 C 4.979180 3.930346 3.169305 2.667260 1.473139 21 C 5.513114 4.808528 2.595698 1.470995 1.576550 22 C 6.628352 6.181038 3.869447 2.619280 2.688815 23 C 8.499574 8.397464 6.063951 4.791381 4.901579 24 C 8.811912 8.385908 6.018199 4.834594 4.749608 25 C 10.215440 9.658280 7.290320 6.184933 5.985375 26 C 11.294868 10.883311 8.485628 7.339868 7.199685 27 C 12.588263 12.073459 9.681041 8.584642 8.373845 28 C 12.909647 12.179289 9.843979 8.843320 8.524158 29 C 11.984770 11.104884 8.840729 7.917751 7.532752 30 C 10.620405 9.802194 7.516748 6.550376 6.205317 31 C 14.307136 13.514996 11.199295 10.235780 9.880954 32 H 1.080485 3.134299 4.463472 4.898273 5.531667 33 H 3.148315 1.079842 2.883101 4.049067 4.420983 34 H 5.199405 5.468773 4.173129 2.767750 2.221615 35 H 7.550239 6.961066 6.335665 5.358981 3.802494 36 H 5.990908 4.920184 2.755597 2.180561 2.208130 37 H 9.262751 9.314584 7.004135 5.731684 5.879487 38 H 11.217456 11.002313 8.604405 7.405417 7.370686 39 H 13.435946 13.014328 10.604732 9.483076 9.309736 40 H 12.417725 11.380680 9.210505 8.390048 7.932087 41 H 9.948839 8.986731 6.786673 5.913583 5.501550 42 H 4.146601 2.668467 1.085590 2.172690 2.892509 43 H 3.888875 3.185797 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061696 3.635576 2.647831 22 C 3.126719 4.172562 4.688121 4.609440 3.885941 23 C 4.788987 5.656712 6.388803 6.668648 6.161771 24 C 4.881494 5.633269 6.062121 6.221289 5.788947 25 C 6.133648 6.713280 6.954215 7.133641 6.847718 26 C 7.192533 7.748848 8.099850 8.398740 8.144044 27 C 8.398793 8.854460 9.072051 9.367137 9.201470 28 C 8.691155 9.058946 9.053575 9.246735 9.154677 29 C 7.844299 8.196968 8.049630 8.119196 8.028288 30 C 6.538620 6.990716 6.940343 6.985972 6.796465 31 C 10.052828 10.349835 10.260936 10.456585 10.431961 32 H 5.707289 6.396434 7.105493 6.703236 5.843652 33 H 5.499256 6.099112 5.993765 4.899137 3.900065 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376972 3.700229 2.720747 37 H 5.620606 6.437069 7.257038 7.639041 7.172958 38 H 7.232975 7.853191 8.386943 8.761673 8.454701 39 H 9.252359 9.702899 9.991422 10.350704 10.192301 40 H 8.343418 8.616031 8.291126 8.269860 8.245890 41 H 5.998883 6.436913 6.242932 6.143975 5.941649 42 H 4.295640 5.226572 5.241830 4.225632 2.928674 43 H 4.685114 5.877656 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346464 7.349427 9.047314 9.483745 10.918717 33 H 5.014465 6.460423 8.787087 8.611538 9.788023 34 H 2.965861 3.099622 4.347834 4.738504 6.080126 35 H 4.882072 5.318205 6.780138 6.366887 7.077234 36 H 1.084846 2.122314 4.471730 3.899890 4.927739 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141512 5.894714 4.628747 3.402129 41 H 4.449034 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480838 6.206920 7.346632 43 H 3.051539 4.062906 6.029329 6.066406 7.330791 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931968 13.254924 13.654642 12.787389 11.411860 33 H 11.073936 12.193850 12.177027 11.026339 9.779116 34 H 6.997231 8.275405 8.737822 8.029932 6.705465 35 H 8.162099 9.020683 8.931281 7.955812 6.972193 36 H 6.257558 7.314514 7.289796 6.190090 4.902502 37 H 2.915355 4.251228 5.292357 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624322 9.729929 9.737914 8.631976 7.368870 43 H 8.451770 9.652891 9.877449 8.943520 7.634830 31 32 33 34 35 31 C 0.000000 32 H 15.066863 0.000000 33 H 13.464037 4.163097 0.000000 34 H 10.130254 5.620922 6.059287 0.000000 35 H 10.053596 8.144765 6.989125 4.186854 0.000000 36 H 8.603519 6.919804 4.897451 3.974545 5.127156 37 H 6.632546 9.730291 9.760059 5.053163 7.592929 38 H 4.580538 11.775565 11.293635 6.878012 8.504209 39 H 2.671744 14.059966 13.175714 9.049507 9.917628 40 H 2.673083 13.269103 11.201513 8.647819 8.139758 41 H 4.596757 10.792081 8.889411 6.311562 6.322153 42 H 11.039105 5.196735 2.577365 4.781785 6.217930 43 H 11.230186 4.791362 3.556569 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621723 2.248049 0.000000 39 H 8.318566 4.700131 2.453234 0.000000 40 H 6.499431 6.335960 4.949131 4.294179 0.000000 41 H 4.083129 4.785244 4.287364 4.948671 2.478736 42 H 2.504246 7.485122 8.874402 10.706408 8.879188 43 H 3.185300 6.905716 8.515504 10.536031 9.359222 41 42 43 41 H 0.000000 42 H 6.531302 0.000000 43 H 6.982070 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572258965 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2174. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1769 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3066. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2865 1862. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 2 cycles NFock= 2 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 -0.000000839 0.000000095 -0.000000252 2 9 0.000000395 0.000001418 -0.000000232 3 9 0.000000987 -0.000000245 0.000000350 4 8 -0.000000495 -0.000000119 -0.000000085 5 1 -0.000000454 -0.000000131 -0.000000135 6 7 0.000000328 -0.000000432 0.000000230 7 7 -0.000000047 -0.000000435 0.000000032 8 7 0.000000135 -0.000000589 0.000000175 9 7 -0.000000138 -0.000000123 0.000000043 10 7 -0.000000081 -0.000000002 -0.000000115 11 6 0.000000006 -0.000000354 0.000000123 12 6 0.000000435 -0.000000610 0.000000271 13 6 0.000000078 -0.000000709 0.000000189 14 6 -0.000000036 -0.000000231 0.000000043 15 6 0.000000319 0.000000068 0.000000068 16 6 0.000000147 0.000000623 -0.000000115 17 6 0.000000467 0.000001014 -0.000000117 18 6 0.000000924 0.000000833 0.000000071 19 6 0.000001068 0.000000524 0.000000207 20 6 0.000000820 0.000000094 0.000000227 21 6 0.000000096 -0.000000223 0.000000047 22 6 -0.000000255 -0.000000055 -0.000000053 23 6 -0.000000869 0.000000223 -0.000000287 24 6 -0.000000465 0.000000028 -0.000000160 25 6 -0.000000404 0.000000026 -0.000000126 26 6 -0.000000706 0.000000189 -0.000000320 27 6 -0.000000694 -0.000000012 -0.000000291 28 6 -0.000000220 -0.000000001 -0.000000174 29 6 0.000000178 -0.000000005 -0.000000088 30 6 0.000000007 -0.000000143 -0.000000010 31 6 -0.000000259 0.000000163 0.000000281 32 1 -0.000000179 -0.000000165 -0.000000022 33 1 0.000000772 -0.000000797 0.000000426 34 1 -0.000000185 0.000000658 -0.000000215 35 1 0.000001157 0.000001144 0.000000050 36 1 0.000000303 -0.000000461 0.000000205 37 1 -0.000001167 0.000000328 -0.000000430 38 1 -0.000001066 0.000000294 -0.000000362 39 1 -0.000000939 0.000000268 -0.000000296 40 1 0.000000409 -0.000000170 0.000000197 41 1 0.000000261 -0.000000189 0.000000140 42 1 0.000000403 -0.000000825 0.000000321 43 1 -0.000000198 -0.000000964 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001418 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000048 Search for a local minimum. Step number 171 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 Trust test= 0.00D+00 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-3.81021776D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 0.00000 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2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78647 -0.00000 0.00000 -0.00000 -0.00000 2.78647 R37 2.64364 -0.00000 0.00000 -0.00000 -0.00000 2.64364 R38 2.64221 -0.00000 0.00000 0.00000 0.00000 2.64221 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R41 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R44 2.71040 0.00000 0.00000 0.00000 0.00000 2.71040 R45 2.61604 0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R47 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A1 1.55224 -0.00000 0.00000 0.00000 0.00000 1.55224 A2 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A3 1.79634 0.00000 0.00000 0.00000 0.00000 1.79634 A4 1.79499 0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.90655 0.00000 0.00000 -0.00000 -0.00000 1.90655 A6 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A7 2.28237 0.00000 0.00000 0.00000 0.00000 2.28238 A8 1.95571 0.00000 0.00000 0.00000 0.00000 1.95571 A9 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A11 2.12562 -0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 -0.00000 0.00000 -0.00000 -0.00000 1.92730 A13 2.21085 0.00000 0.00000 0.00000 0.00000 2.21085 A14 2.14501 0.00000 0.00000 -0.00000 -0.00000 2.14501 A15 1.93301 -0.00000 0.00000 -0.00000 -0.00000 1.93301 A16 1.88749 0.00000 0.00000 0.00000 0.00000 1.88749 A17 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A18 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A20 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A21 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A22 2.01142 0.00000 0.00000 -0.00000 -0.00000 2.01142 A23 2.00318 0.00000 0.00000 -0.00000 -0.00000 2.00318 A24 2.12862 -0.00000 0.00000 0.00000 0.00000 2.12862 A25 2.10606 -0.00000 0.00000 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-0.00092 D96 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D97 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D100 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D101 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D103 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D104 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D105 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D106 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 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 0.000015 0.000004 NO Predicted change in Energy=-1.529337D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681361 5.296137 7.291137 2 9 0 -1.137524 7.905026 3.756123 3 9 0 3.818372 9.714345 3.895176 4 8 0 3.133394 5.687222 4.876693 5 1 0 3.391157 5.429053 3.965718 6 7 0 5.358875 7.366258 0.981251 7 7 0 4.540827 5.973072 2.545052 8 7 0 5.011683 7.104855 3.122683 9 7 0 2.004546 7.550153 8.468185 10 7 0 -0.402232 9.353912 15.460039 11 6 0 4.769153 6.181524 1.262321 12 6 0 5.489034 7.920799 2.171432 13 6 0 4.924411 7.275533 4.563124 14 6 0 3.515675 7.001727 5.052189 15 6 0 2.372614 8.051836 4.905975 16 6 0 1.032756 7.532444 4.538633 17 6 0 0.076649 8.366365 4.096366 18 6 0 0.271840 9.799002 4.214808 19 6 0 1.548657 10.216417 4.189291 20 6 0 2.585990 9.405635 4.365755 21 6 0 3.013392 7.630610 6.283466 22 6 0 2.262690 6.939591 7.351493 23 6 0 1.047633 5.496004 8.873041 24 6 0 1.313243 6.747718 9.348475 25 6 0 0.937735 7.291093 10.666803 26 6 0 0.270474 6.511192 11.617378 27 6 0 -0.076383 7.036767 12.849109 28 6 0 0.242490 8.363434 13.153812 29 6 0 0.909743 9.151780 12.212995 30 6 0 1.251830 8.616337 10.983079 31 6 0 -0.114380 8.912070 14.430060 32 1 0 4.500599 5.453263 0.510682 33 1 0 5.907884 8.892257 2.387977 34 1 0 0.829463 6.475484 4.642591 35 1 0 -0.577651 10.416240 4.500401 36 1 0 3.614107 8.436802 6.691005 37 1 0 0.524764 4.685892 9.358415 38 1 0 0.017907 5.479843 11.399606 39 1 0 -0.593061 6.424990 13.579463 40 1 0 1.156629 10.180304 12.449785 41 1 0 1.768562 9.220226 10.247986 42 1 0 5.254253 8.281115 4.805018 43 1 0 5.585837 6.551671 5.046409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220033 0.000000 3 F 5.968243 5.277677 0.000000 4 O 2.844448 4.941161 4.201225 0.000000 5 H 3.741588 5.165591 4.307112 0.981309 0.000000 6 N 7.591058 7.084729 4.046927 4.790240 4.065922 7 N 5.582124 6.119053 4.042511 2.738453 1.906827 8 N 5.633694 6.233319 2.971561 2.934997 2.478936 9 N 2.563294 5.674687 5.374580 4.200431 5.166620 10 N 9.356167 11.816158 12.316228 11.745317 12.724533 11 C 6.831178 6.639152 4.507409 3.997965 3.126250 12 C 6.899174 6.813426 2.996534 4.225677 3.718783 13 C 4.677332 6.147729 2.759943 2.414291 2.473307 14 C 3.359558 4.914062 2.964558 1.380167 1.915523 15 C 3.709542 3.696591 2.424019 2.484158 2.966564 16 C 3.605279 2.336933 3.596440 2.816346 3.211625 17 C 4.712532 1.342690 3.982212 4.138889 4.430669 18 C 5.632614 2.404962 3.561913 5.053050 5.374815 19 C 5.817921 3.570116 2.343115 4.847424 5.134554 20 C 5.124859 4.060546 1.354811 3.793060 4.076951 21 C 2.870448 4.867533 3.270149 2.402117 3.218931 22 C 1.744284 5.041845 4.697397 2.907093 3.875389 23 C 1.715803 6.063098 7.088762 4.511958 5.438604 24 C 2.544649 6.214501 6.694402 4.943120 5.918672 25 C 3.990983 7.241624 7.747590 6.396772 7.375026 26 C 4.709917 8.107069 9.081860 7.369672 8.334122 27 C 6.083627 9.195776 10.124795 8.699618 9.670740 28 C 6.771235 9.509529 10.016698 9.166796 10.146220 29 C 6.299687 8.790017 8.829650 8.412438 9.382627 30 C 4.983839 7.644859 7.617817 7.029078 7.998678 31 C 8.201456 10.770046 11.273596 10.593135 11.572496 32 H 7.344887 6.952155 5.484256 4.581052 3.628874 33 H 7.405171 7.244600 2.704356 4.915664 4.562561 34 H 3.021819 2.588137 4.470171 2.446275 2.848763 35 H 6.253542 2.678359 4.492657 6.023044 6.396042 36 H 3.736233 5.610198 3.080666 3.329114 4.064904 37 H 2.446171 6.671709 8.122818 5.281424 6.152209 38 H 4.436254 8.101813 9.417591 7.231712 8.163583 39 H 6.781618 9.949118 11.138492 9.495734 10.454184 40 H 7.123348 9.274686 8.971250 9.024805 9.977319 41 H 4.914167 7.233213 6.693584 6.572341 7.514832 42 H 5.277920 6.488177 2.223447 3.351338 3.508534 43 H 4.675479 6.978538 3.801550 2.605869 2.691614 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206066 6.633506 6.149435 0.000000 10 N 15.709119 14.235898 13.659396 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198256 1.341084 7.206118 14.606434 13 C 3.609266 2.432314 1.453140 4.883701 12.305916 14 C 4.483616 2.897379 2.443700 3.775355 11.366887 15 C 4.979079 3.820518 3.322888 3.616144 10.990152 16 C 5.603381 4.325802 4.244950 4.047971 11.164858 17 C 6.213377 5.297481 5.185945 4.847245 11.416551 18 C 6.500158 5.970768 5.560331 5.113786 11.274205 19 C 5.738701 5.446336 4.776193 5.062186 11.470817 20 C 4.827299 4.349579 3.566904 4.539914 11.489790 21 C 5.803849 4.365344 3.776259 2.407746 9.942120 22 C 7.095660 5.406102 5.046495 1.298624 8.870134 23 C 9.185043 7.243856 7.167198 2.301982 7.770077 24 C 9.314514 7.569936 7.250275 1.377211 6.861947 25 C 10.647162 8.982332 8.575866 2.457462 5.387564 26 C 11.821597 10.041543 9.746350 3.742173 4.826970 27 C 13.057437 11.341237 10.977086 4.877123 3.506036 28 C 13.241715 11.693388 11.178228 5.071624 2.591408 29 C 12.212082 10.805465 10.180844 4.217512 3.507910 30 C 10.884258 9.434227 8.843466 2.833376 4.829401 31 C 14.601936 13.098171 12.545889 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599365 16.209136 33 H 2.146849 3.227253 2.130206 7.348893 14.522724 34 H 5.891898 4.292588 4.494129 4.143779 11.261421 35 H 7.545140 7.054356 6.641087 5.534031 11.012401 36 H 6.065605 4.910977 4.057120 2.556405 9.688552 37 H 10.036427 8.012959 8.054078 3.344586 7.738188 38 H 11.858610 9.955060 9.802343 4.101969 5.627792 39 H 13.965188 12.178639 11.883586 5.842834 3.485910 40 H 12.534153 11.280839 10.550576 4.846628 3.489213 41 H 10.109398 8.807079 8.109412 2.452045 5.647630 42 H 3.933079 3.308094 2.067046 4.951131 12.110995 43 H 4.152177 2.771932 2.082399 5.052837 12.335040 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610762 1.516144 0.000000 15 C 4.745280 4.148128 2.689212 1.559069 0.000000 16 C 5.149744 5.060916 3.900203 2.590422 1.483215 17 C 5.901265 5.761754 4.990849 3.821352 2.454760 18 C 6.482990 5.909496 5.304304 4.364450 2.818431 19 C 5.934570 4.986802 4.492691 3.866263 2.424449 20 C 4.979197 3.930326 3.169307 2.667261 1.473139 21 C 5.513116 4.808517 2.595699 1.470995 1.576550 22 C 6.628351 6.181027 3.869447 2.619281 2.688816 23 C 8.499572 8.397455 6.063953 4.791383 4.901578 24 C 8.811911 8.385898 6.018198 4.834594 4.749610 25 C 10.215439 9.658270 7.290318 6.184933 5.985378 26 C 11.294866 10.883302 8.485626 7.339868 7.199688 27 C 12.588261 12.073449 9.681039 8.584642 8.373848 28 C 12.909647 12.179279 9.843975 8.843319 8.524163 29 C 11.984771 11.104873 8.840724 7.917749 7.532756 30 C 10.620405 9.802183 7.516744 6.550375 6.205321 31 C 14.307136 13.514986 11.199291 10.235779 9.880959 32 H 1.080485 3.134299 4.463471 4.898276 5.531682 33 H 3.148315 1.079842 2.883103 4.049049 4.420945 34 H 5.199403 5.468744 4.173128 2.767750 2.221615 35 H 7.550251 6.961034 6.335666 5.358982 3.802494 36 H 5.990911 4.920178 2.755598 2.180561 2.208130 37 H 9.262747 9.314576 7.004138 5.731686 5.879486 38 H 11.217453 11.002304 8.604405 7.405418 7.370688 39 H 13.435944 13.014319 10.604730 9.483076 9.309739 40 H 12.417726 11.380669 9.210500 8.390046 7.932091 41 H 9.948841 8.986720 6.786669 5.913582 5.501554 42 H 4.146602 2.668469 1.085590 2.172690 2.892509 43 H 3.888870 3.185808 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412704 1.450716 0.000000 19 C 2.755341 2.366038 1.343558 0.000000 20 C 2.439522 2.729367 2.352193 1.328370 0.000000 21 C 2.641401 3.734863 4.061697 3.635577 2.647830 22 C 3.126723 4.172566 4.688124 4.609441 3.885939 23 C 4.788988 5.656713 6.388802 6.668646 6.161768 24 C 4.881501 5.633279 6.062128 6.221292 5.788947 25 C 6.133658 6.713295 6.954227 7.133646 6.847718 26 C 7.192543 7.748862 8.099861 8.398745 8.144044 27 C 8.398804 8.854477 9.072065 9.367143 9.201470 28 C 8.691167 9.058965 9.053592 9.246743 9.154678 29 C 7.844312 8.196987 8.049647 8.119205 8.028289 30 C 6.538632 6.990733 6.940358 6.985980 6.796466 31 C 10.052842 10.349856 10.260955 10.456594 10.431962 32 H 5.707303 6.396454 7.105519 6.703266 5.843678 33 H 5.499208 6.099054 5.993705 4.899082 3.900019 34 H 1.081341 2.107253 3.397015 3.836313 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323864 36 H 3.480509 4.387564 4.376973 3.700228 2.720744 37 H 5.620606 6.437068 7.257035 7.639038 7.172955 38 H 7.232984 7.853202 8.386951 8.761677 8.454700 39 H 9.252370 9.702916 9.991435 10.350710 10.192302 40 H 8.343431 8.616051 8.291145 8.269870 8.245891 41 H 5.998895 6.436931 6.242948 6.143984 5.941650 42 H 4.295638 5.226570 5.241829 4.225631 2.928673 43 H 4.685114 5.877656 6.282936 5.519406 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587525 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472914 5.509850 4.953686 3.761356 2.419432 30 C 5.114794 4.125740 3.772324 2.483432 1.398198 31 C 8.819983 7.723163 6.625726 5.704826 4.230440 32 H 6.346469 7.349429 9.047312 9.483746 10.918719 33 H 5.014447 6.460406 8.787073 8.611522 9.788007 34 H 2.965862 3.099627 4.347838 4.738513 6.080138 35 H 4.882074 5.318209 6.780137 6.366895 7.077249 36 H 1.084846 2.122313 4.471730 3.899888 4.927737 37 H 4.931526 3.482425 1.079472 2.207470 2.944401 38 H 6.306633 4.853569 2.728393 2.737251 2.159563 39 H 8.227490 6.870788 5.070039 4.651818 3.402507 40 H 6.926182 6.141512 5.894714 4.628747 3.402129 41 H 4.449033 3.719560 4.034854 2.670156 2.141784 42 H 2.762322 4.151346 6.480842 6.206921 7.346632 43 H 3.051539 4.062906 6.029332 6.066404 7.330786 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418753 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254925 13.654646 12.787393 11.411864 33 H 11.073921 12.193834 12.177010 11.026321 9.779098 34 H 6.997243 8.275418 8.737837 8.029946 6.705478 35 H 8.162112 9.020700 8.931303 7.955835 6.972213 36 H 6.257556 7.314511 7.289792 6.190085 4.902498 37 H 2.915356 4.251228 5.292357 5.314226 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624322 9.729927 9.737911 8.631972 7.368867 43 H 8.451766 9.652885 9.877441 8.943510 7.634822 31 32 33 34 35 31 C 0.000000 32 H 15.066867 0.000000 33 H 13.464020 4.163097 0.000000 34 H 10.130269 5.620930 6.059244 0.000000 35 H 10.053620 8.144791 6.989065 4.186854 0.000000 36 H 8.603516 6.919810 4.897438 3.974546 5.127159 37 H 6.632547 9.730288 9.760046 5.053165 7.592925 38 H 4.580539 11.775564 11.293621 6.878022 8.504219 39 H 2.671745 14.059967 13.175700 9.049520 9.917645 40 H 2.673083 13.269109 11.201494 8.647833 8.139785 41 H 4.596757 10.792087 8.889392 6.311575 6.322175 42 H 11.039102 5.196737 2.577367 4.781784 6.217930 43 H 11.230177 4.791353 3.556588 4.774094 7.295314 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621721 2.248049 0.000000 39 H 8.318564 4.700132 2.453234 0.000000 40 H 6.499427 6.335960 4.949132 4.294179 0.000000 41 H 4.083124 4.785244 4.287364 4.948672 2.478736 42 H 2.504249 7.485127 8.874404 10.706407 8.879183 43 H 3.185299 6.905721 8.515502 10.536025 9.359211 41 42 43 41 H 0.000000 42 H 6.531299 0.000000 43 H 6.982061 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185733 0.0636831 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3569948616 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2155. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3339 3232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2155. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2150 1802. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000719 0.000000204 -0.000000348 2 9 0.000000262 0.000001367 -0.000000264 3 9 0.000000778 -0.000000308 0.000000361 4 8 -0.000000395 -0.000000177 -0.000000192 5 1 -0.000000549 -0.000000071 0.000000029 6 7 0.000000522 -0.000000543 0.000000306 7 7 -0.000000339 -0.000000342 0.000000091 8 7 0.000000135 -0.000000558 0.000000058 9 7 -0.000000127 -0.000000136 -0.000000192 10 7 -0.000000095 -0.000000006 -0.000000069 11 6 -0.000000019 -0.000000247 -0.000000061 12 6 0.000000556 -0.000000671 0.000000361 13 6 0.000000153 -0.000000618 0.000000280 14 6 -0.000000136 -0.000000494 0.000000101 15 6 0.000000336 0.000000411 0.000000051 16 6 0.000000223 0.000000551 -0.000000086 17 6 0.000000507 0.000000871 -0.000000036 18 6 0.000001038 0.000001027 -0.000000003 19 6 0.000001326 0.000000251 0.000000257 20 6 0.000000759 0.000000221 0.000000130 21 6 0.000000040 -0.000000190 0.000000176 22 6 -0.000000259 -0.000000092 -0.000000048 23 6 -0.000000838 0.000000123 -0.000000277 24 6 -0.000000483 0.000000155 -0.000000101 25 6 -0.000000413 0.000000095 -0.000000106 26 6 -0.000000728 0.000000181 -0.000000221 27 6 -0.000000660 0.000000278 -0.000000195 28 6 -0.000000255 0.000000008 -0.000000077 29 6 0.000000050 -0.000000137 0.000000141 30 6 -0.000000016 -0.000000104 0.000000027 31 6 -0.000000138 0.000000016 -0.000000145 32 1 -0.000000215 -0.000000156 -0.000000018 33 1 0.000000795 -0.000000869 0.000000417 34 1 -0.000000190 0.000000664 -0.000000231 35 1 0.000001060 0.000001199 0.000000088 36 1 0.000000294 -0.000000497 0.000000186 37 1 -0.000001192 0.000000251 -0.000000393 38 1 -0.000001068 0.000000253 -0.000000390 39 1 -0.000000922 0.000000280 -0.000000352 40 1 0.000000415 -0.000000227 0.000000165 41 1 0.000000288 -0.000000194 0.000000127 42 1 0.000000404 -0.000000814 0.000000308 43 1 -0.000000186 -0.000000955 0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001367 RMS 0.000000462 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 0.000000060 Search for a local minimum. Step number 172 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -5.91D-12 DEPred=-1.53D-11 R= 3.87D-01 Trust test= 3.87D-01 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-4.96003273D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 -0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 -0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 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R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78647 0.00000 0.00000 0.00000 0.00000 2.78647 R37 2.64364 0.00000 0.00000 0.00000 0.00000 2.64364 R38 2.64221 -0.00000 0.00000 -0.00000 -0.00000 2.64221 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R41 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R44 2.71040 -0.00000 0.00000 -0.00000 -0.00000 2.71040 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R47 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A1 1.55224 0.00000 0.00000 -0.00000 -0.00000 1.55224 A2 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A3 1.79634 0.00000 0.00000 -0.00000 -0.00000 1.79634 A4 1.79499 -0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.90655 0.00000 0.00000 0.00000 0.00000 1.90655 A6 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A7 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28237 A8 1.95571 -0.00000 0.00000 -0.00000 -0.00000 1.95571 A9 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A10 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A11 2.12562 0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 0.00000 0.00000 0.00000 0.00000 1.92730 A13 2.21085 -0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 -0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 -0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A19 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 -0.00000 0.00000 0.00000 0.00000 1.96963 A22 2.01142 -0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 -0.00000 0.00000 0.00000 0.00000 2.00318 A24 2.12862 0.00000 0.00000 -0.00000 -0.00000 2.12862 A25 2.10606 0.00000 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-0.00000 3.14116 D97 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D100 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D101 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D102 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D103 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D104 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D105 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D106 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D108 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 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 0.000021 0.000004 NO Predicted change in Energy=-1.958115D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681378 5.296131 7.291143 2 9 0 -1.137530 7.905034 3.756149 3 9 0 3.818371 9.714334 3.895158 4 8 0 3.133391 5.687218 4.876693 5 1 0 3.391136 5.429056 3.965711 6 7 0 5.358901 7.366256 0.981250 7 7 0 4.540787 5.973091 2.545036 8 7 0 5.011679 7.104854 3.122677 9 7 0 2.004547 7.550153 8.468184 10 7 0 -0.402253 9.353917 15.460030 11 6 0 4.769133 6.181541 1.262308 12 6 0 5.489069 7.920785 2.171435 13 6 0 4.924410 7.275526 4.563119 14 6 0 3.515675 7.001722 5.052188 15 6 0 2.372617 8.051834 4.905978 16 6 0 1.032755 7.532445 4.538643 17 6 0 0.076647 8.366369 4.096384 18 6 0 0.271843 9.799006 4.214823 19 6 0 1.548661 10.216415 4.189297 20 6 0 2.585994 9.405631 4.365753 21 6 0 3.013398 7.630607 6.283467 22 6 0 2.262696 6.939589 7.351494 23 6 0 1.047647 5.495999 8.873047 24 6 0 1.313249 6.747717 9.348476 25 6 0 0.937736 7.291093 10.666802 26 6 0 0.270492 6.511186 11.617384 27 6 0 -0.076372 7.036763 12.849113 28 6 0 0.242479 8.363437 13.153807 29 6 0 0.909717 9.151789 12.212983 30 6 0 1.251808 8.616344 10.983069 31 6 0 -0.114397 8.912075 14.430052 32 1 0 4.500558 5.453294 0.510662 33 1 0 5.907954 8.892226 2.387989 34 1 0 0.829459 6.475487 4.642603 35 1 0 -0.577643 10.416248 4.500423 36 1 0 3.614117 8.436797 6.691004 37 1 0 0.524782 4.685885 9.358422 38 1 0 0.017943 5.479831 11.399620 39 1 0 -0.593037 6.424981 13.579471 40 1 0 1.156586 10.180319 12.449766 41 1 0 1.768529 9.220238 10.247971 42 1 0 5.254255 8.281107 4.805016 43 1 0 5.585836 6.551661 5.046401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220038 0.000000 3 F 5.968246 5.277674 0.000000 4 O 2.844444 4.941163 4.201223 0.000000 5 H 3.741583 5.165578 4.307100 0.981309 0.000000 6 N 7.591070 7.084770 4.046921 4.790255 4.065938 7 N 5.582117 6.119027 4.042476 2.738450 1.906827 8 N 5.633692 6.233326 2.971548 2.935000 2.478944 9 N 2.563294 5.674669 5.374588 4.200431 5.166618 10 N 9.356166 11.816121 12.316242 11.745317 12.724531 11 C 6.831181 6.639152 4.507380 3.997973 3.126259 12 C 6.899183 6.813471 2.996543 4.225690 3.718798 13 C 4.677326 6.147732 2.759942 2.414291 2.473313 14 C 3.359554 4.914062 2.964558 1.380167 1.915521 15 C 3.709544 3.696591 2.424019 2.484159 2.966555 16 C 3.605283 2.336933 3.596438 2.816348 3.211613 17 C 4.712537 1.342690 3.982210 4.138890 4.430656 18 C 5.632621 2.404963 3.561912 5.053052 5.374803 19 C 5.817926 3.570116 2.343114 4.847423 5.134541 20 C 5.124863 4.060547 1.354810 3.793060 4.076940 21 C 2.870447 4.867530 3.270155 2.402118 3.218929 22 C 1.744284 5.041838 4.697403 2.907092 3.875386 23 C 1.715803 6.063093 7.088768 4.511955 5.438599 24 C 2.544649 6.214485 6.694410 4.943118 5.918669 25 C 3.990984 7.241601 7.747601 6.396771 7.375024 26 C 4.709917 8.107056 9.081870 7.369670 8.334118 27 C 6.083626 9.195757 10.124806 8.699617 9.670737 28 C 6.771235 9.509497 10.016711 9.166795 10.146218 29 C 6.299688 8.789975 8.829663 8.412439 9.382627 30 C 4.983840 7.644820 7.617828 7.029080 7.998677 31 C 8.201456 10.770011 11.273610 10.593135 11.572494 32 H 7.344889 6.952140 5.484218 4.581058 3.628880 33 H 7.405185 7.244671 2.704399 4.915681 4.562579 34 H 3.021822 2.588137 4.470168 2.446277 2.848752 35 H 6.253550 2.678360 4.492657 6.023045 6.396030 36 H 3.736231 5.610196 3.080678 3.329115 4.064904 37 H 2.446172 6.671706 8.122824 5.281420 6.152204 38 H 4.436253 8.101813 9.417601 7.231708 8.163578 39 H 6.781618 9.949105 11.138504 9.495731 10.454180 40 H 7.123348 9.274636 8.971263 9.024808 9.977320 41 H 4.914168 7.233167 6.693595 6.572344 7.514832 42 H 5.277913 6.488180 2.223453 3.351338 3.508538 43 H 4.675469 6.978540 3.801551 2.605868 2.691624 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206076 6.633499 6.149437 0.000000 10 N 15.709130 14.235894 13.659400 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439641 12 C 1.319465 2.198255 1.341084 7.206129 14.606447 13 C 3.609266 2.432316 1.453140 4.883703 12.305922 14 C 4.483626 2.897369 2.443701 3.775356 11.366888 15 C 4.979096 3.820495 3.322887 3.616140 10.990147 16 C 5.603410 4.325777 4.244954 4.047960 11.164841 17 C 6.213412 5.297452 5.185948 4.847230 11.416525 18 C 6.500187 5.970737 5.560331 5.113774 11.274182 19 C 5.738719 5.446302 4.776189 5.062179 11.470806 20 C 4.827311 4.349547 3.566898 4.539914 11.489790 21 C 5.803858 4.365334 3.776259 2.407746 9.942121 22 C 7.095671 5.406095 5.046495 1.298624 8.870134 23 C 9.185055 7.243850 7.167197 2.301982 7.770077 24 C 9.314524 7.569930 7.250276 1.377211 6.861947 25 C 10.647172 8.982327 8.575868 2.457462 5.387564 26 C 11.821607 10.041537 9.746350 3.742174 4.826969 27 C 13.057447 11.341232 10.977087 4.877123 3.506036 28 C 13.241725 11.693384 11.178231 5.071625 2.591407 29 C 12.212093 10.805461 10.180850 4.217513 3.507910 30 C 10.884269 9.434223 8.843471 2.833378 4.829401 31 C 14.601946 13.098167 12.545893 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599362 16.209133 33 H 2.146849 3.227252 2.130205 7.348912 14.522745 34 H 5.891928 4.292569 4.494134 4.143767 11.261403 35 H 7.545169 7.054325 6.641087 5.534016 11.012369 36 H 6.065610 4.910969 4.057118 2.556407 9.688557 37 H 10.036439 8.012953 8.054077 3.344586 7.738187 38 H 11.858620 9.955053 9.802340 4.101968 5.627791 39 H 13.965198 12.178634 11.883586 5.842835 3.485909 40 H 12.534164 11.280836 10.550584 4.846629 3.489213 41 H 10.109409 8.807076 8.109419 2.452047 5.647630 42 H 3.933077 3.308093 2.067046 4.951131 12.111000 43 H 4.152170 2.771948 2.082400 5.052842 12.335052 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610775 1.516144 0.000000 15 C 4.745273 4.148153 2.689211 1.559068 0.000000 16 C 5.149741 5.060950 3.900204 2.590422 1.483216 17 C 5.901261 5.761795 4.990850 3.821352 2.454761 18 C 6.482979 5.909534 5.304305 4.364450 2.818431 19 C 5.934552 4.986833 4.492689 3.866261 2.424448 20 C 4.979179 3.930349 3.169305 2.667261 1.473139 21 C 5.513115 4.808529 2.595698 1.470995 1.576550 22 C 6.628352 6.181039 3.869446 2.619280 2.688814 23 C 8.499575 8.397464 6.063950 4.791380 4.901579 24 C 8.811913 8.385909 6.018198 4.834593 4.749608 25 C 10.215440 9.658282 7.290320 6.184933 5.985374 26 C 11.294868 10.883311 8.485625 7.339866 7.199687 27 C 12.588263 12.073459 9.681039 8.584641 8.373846 28 C 12.909648 12.179291 9.843980 8.843320 8.524158 29 C 11.984772 11.104888 8.840733 7.917752 7.532749 30 C 10.620406 9.802197 7.516752 6.550378 6.205314 31 C 14.307137 13.514998 11.199296 10.235781 9.880954 32 H 1.080485 3.134299 4.463472 4.898273 5.531667 33 H 3.148315 1.079842 2.883100 4.049069 4.420988 34 H 5.199407 5.468777 4.173129 2.767750 2.221615 35 H 7.550241 6.961071 6.335665 5.358981 3.802494 36 H 5.990908 4.920184 2.755597 2.180561 2.208130 37 H 9.262751 9.314585 7.004134 5.731683 5.879486 38 H 11.217455 11.002312 8.604399 7.405415 7.370690 39 H 13.435946 13.014328 10.604728 9.483075 9.309739 40 H 12.417727 11.380685 9.210512 8.390050 7.932082 41 H 9.948841 8.986736 6.786681 5.913586 5.501544 42 H 4.146601 2.668467 1.085590 2.172690 2.892508 43 H 3.888876 3.185795 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635575 2.647832 22 C 3.126718 4.172560 4.688120 4.609439 3.885941 23 C 4.788986 5.656711 6.388802 6.668648 6.161772 24 C 4.881492 5.633267 6.062119 6.221288 5.788948 25 C 6.133646 6.713277 6.954213 7.133640 6.847718 26 C 7.192537 7.748853 8.099856 8.398745 8.144048 27 C 8.398795 8.854464 9.072056 9.367141 9.201474 28 C 8.691152 9.058942 9.053571 9.246734 9.154678 29 C 7.844291 8.196956 8.049618 8.119189 8.028285 30 C 6.538612 6.990703 6.940330 6.985964 6.796462 31 C 10.052826 10.349831 10.260933 10.456584 10.431962 32 H 5.707290 6.396436 7.105494 6.703236 5.843650 33 H 5.499262 6.099121 5.993773 4.899144 3.900071 34 H 1.081341 2.107253 3.397016 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376972 3.700229 2.720748 37 H 5.620605 6.437067 7.257038 7.639041 7.172959 38 H 7.232984 7.853203 8.386957 8.761683 8.454707 39 H 9.252364 9.702908 9.991432 10.350711 10.192307 40 H 8.343407 8.616013 8.291107 8.269848 8.245885 41 H 5.998869 6.436892 6.242909 6.143960 5.941642 42 H 4.295639 5.226572 5.241830 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472916 5.509851 4.953686 3.761357 2.419432 30 C 5.114796 4.125741 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704826 4.230439 32 H 6.346464 7.349428 9.047314 9.483745 10.918717 33 H 5.014467 6.460424 8.787088 8.611539 9.788025 34 H 2.965860 3.099621 4.347834 4.738502 6.080125 35 H 4.882071 5.318204 6.780137 6.366884 7.077231 36 H 1.084846 2.122314 4.471730 3.899890 4.927740 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853568 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926185 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719562 4.034854 2.670156 2.141784 42 H 2.762320 4.151343 6.480838 6.206919 7.346632 43 H 3.051539 4.062905 6.029328 6.066406 7.330791 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254924 13.654643 12.787389 11.411861 33 H 11.073936 12.193851 12.177030 11.026344 9.779120 34 H 6.997234 8.275407 8.737820 8.029925 6.705457 35 H 8.162106 9.020688 8.931275 7.955795 6.972176 36 H 6.257557 7.314513 7.289797 6.190093 4.902505 37 H 2.915355 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624319 9.729927 9.737915 8.631981 7.368874 43 H 8.451765 9.652887 9.877450 8.943526 7.634837 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464040 4.163096 0.000000 34 H 10.130251 5.620924 6.059292 0.000000 35 H 10.053590 8.144767 6.989133 4.186854 0.000000 36 H 8.603521 6.919804 4.897453 3.974545 5.127156 37 H 6.632546 9.730291 9.760060 5.053162 7.592927 38 H 4.580538 11.775565 11.293633 6.878020 8.504225 39 H 2.671745 14.059967 13.175714 9.049512 9.917639 40 H 2.673083 13.269104 11.201519 8.647809 8.139734 41 H 4.596757 10.792082 8.889418 6.311550 6.322125 42 H 11.039107 5.196735 2.577364 4.781785 6.217929 43 H 11.230188 4.791363 3.556566 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621720 2.248049 0.000000 39 H 8.318565 4.700131 2.453234 0.000000 40 H 6.499436 6.335960 4.949131 4.294179 0.000000 41 H 4.083135 4.785244 4.287364 4.948672 2.478736 42 H 2.504246 7.485121 8.874397 10.706405 8.879195 43 H 3.185299 6.905715 8.515494 10.536024 9.359232 41 42 43 41 H 0.000000 42 H 6.531311 0.000000 43 H 6.982082 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185739 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572481822 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000009 -0.000006 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2576 821. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3015 2929. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000875 0.000000067 -0.000000157 2 9 0.000000452 0.000001444 -0.000000228 3 9 0.000001073 -0.000000240 0.000000378 4 8 -0.000000521 -0.000000073 -0.000000080 5 1 -0.000000410 -0.000000175 -0.000000216 6 7 0.000000236 -0.000000401 0.000000076 7 7 0.000000156 -0.000000366 0.000000008 8 7 0.000000080 -0.000000627 0.000000304 9 7 -0.000000110 -0.000000050 0.000000128 10 7 -0.000000148 0.000000120 0.000000190 11 6 -0.000000034 -0.000000476 0.000000244 12 6 0.000000366 -0.000000615 0.000000369 13 6 0.000000062 -0.000000772 0.000000041 14 6 0.000000044 -0.000000012 0.000000004 15 6 0.000000269 -0.000000094 -0.000000041 16 6 0.000000136 0.000000672 -0.000000064 17 6 0.000000486 0.000001051 -0.000000149 18 6 0.000000829 0.000000716 0.000000135 19 6 0.000000918 0.000000700 0.000000151 20 6 0.000000944 -0.000000053 0.000000287 21 6 0.000000103 -0.000000249 0.000000038 22 6 -0.000000263 -0.000000077 -0.000000088 23 6 -0.000000899 0.000000203 -0.000000321 24 6 -0.000000490 -0.000000079 -0.000000178 25 6 -0.000000396 -0.000000006 -0.000000147 26 6 -0.000000829 0.000000172 -0.000000216 27 6 -0.000000645 0.000000311 -0.000000220 28 6 -0.000000266 0.000000093 0.000000042 29 6 0.000000047 -0.000000199 0.000000166 30 6 0.000000062 -0.000000021 0.000000098 31 6 -0.000000045 -0.000000183 -0.000000545 32 1 -0.000000144 -0.000000167 -0.000000030 33 1 0.000000763 -0.000000697 0.000000429 34 1 -0.000000186 0.000000688 -0.000000211 35 1 0.000001204 0.000001115 0.000000012 36 1 0.000000303 -0.000000436 0.000000203 37 1 -0.000001149 0.000000367 -0.000000437 38 1 -0.000001100 0.000000311 -0.000000396 39 1 -0.000000941 0.000000284 -0.000000392 40 1 0.000000456 -0.000000240 0.000000158 41 1 0.000000301 -0.000000200 0.000000122 42 1 0.000000388 -0.000000852 0.000000327 43 1 -0.000000228 -0.000000955 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001444 RMS 0.000000465 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 0.000000118 Search for a local minimum. Step number 173 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= -1.00D-11 DEPred=-1.96D-11 R= 5.11D-01 Trust test= 5.11D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-3.01256004D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19535 0.80465 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 0.00000 3.29622 R2 3.24240 0.00000 -0.00000 0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 -0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 -0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 -0.00000 0.00000 -0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 0.00000 -0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 0.00000 -0.00000 2.74604 R13 2.45404 0.00000 0.00000 -0.00000 0.00000 2.45404 R14 2.60255 -0.00000 -0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 R17 2.04061 0.00000 -0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05147 -0.00000 -0.00000 0.00000 -0.00000 2.05147 R20 2.06580 -0.00000 -0.00000 0.00000 -0.00000 2.06580 R21 2.94621 -0.00000 0.00000 -0.00000 -0.00000 2.94621 R22 2.77978 0.00000 -0.00000 0.00000 -0.00000 2.77978 R23 2.80287 -0.00000 -0.00000 0.00000 -0.00000 2.80287 R24 2.78383 -0.00000 -0.00000 0.00000 -0.00000 2.78383 R25 2.97925 0.00000 0.00000 -0.00000 0.00000 2.97925 R26 2.53897 -0.00000 0.00000 -0.00000 0.00000 2.53897 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.74146 -0.00000 -0.00000 0.00000 -0.00000 2.74146 R29 2.53896 0.00000 0.00000 -0.00000 0.00000 2.53896 R30 2.05640 -0.00000 -0.00000 0.00000 -0.00000 2.05640 R31 2.51026 0.00000 0.00000 -0.00000 0.00000 2.51026 R32 2.79126 0.00000 -0.00000 -0.00000 -0.00000 2.79126 R33 2.05006 0.00000 0.00000 -0.00000 0.00000 2.05006 R34 2.57958 -0.00000 -0.00000 0.00000 -0.00000 2.57958 R35 2.03991 -0.00000 -0.00000 0.00000 -0.00000 2.03991 R36 2.78647 -0.00000 -0.00000 0.00000 0.00000 2.78647 R37 2.64364 -0.00000 -0.00000 0.00000 -0.00000 2.64364 R38 2.64221 0.00000 0.00000 -0.00000 0.00000 2.64221 R39 2.61418 -0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04832 -0.00000 -0.00000 0.00000 -0.00000 2.04832 R41 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R44 2.71040 -0.00000 0.00000 -0.00000 -0.00000 2.71040 R45 2.61604 -0.00000 -0.00000 0.00000 -0.00000 2.61604 R46 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R47 2.04585 0.00000 -0.00000 0.00000 -0.00000 2.04585 A1 1.55224 0.00000 0.00000 -0.00000 0.00000 1.55224 A2 1.87115 0.00000 0.00000 -0.00000 0.00000 1.87115 A3 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0.00379 -0.00000 -0.00000 -0.00000 -0.00000 0.00379 D91 0.00141 0.00000 -0.00000 -0.00000 -0.00000 0.00141 D92 -3.13792 -0.00000 -0.00000 -0.00000 -0.00000 -3.13792 D93 3.14055 0.00000 -0.00000 0.00000 0.00000 3.14056 D94 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D95 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D96 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D97 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00097 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13839 D100 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D101 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D102 -3.14078 0.00000 -0.00000 0.00000 -0.00000 -3.14078 D103 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D104 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D105 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D106 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 0.00000 -0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.144536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681374 5.296135 7.291141 2 9 0 -1.137530 7.905017 3.756136 3 9 0 3.818363 9.714340 3.895160 4 8 0 3.133398 5.687221 4.876695 5 1 0 3.391152 5.429055 3.965717 6 7 0 5.358891 7.366258 0.981251 7 7 0 4.540810 5.973085 2.545046 8 7 0 5.011682 7.104859 3.122681 9 7 0 2.004546 7.550155 8.468184 10 7 0 -0.402237 9.353913 15.460037 11 6 0 4.769147 6.181533 1.262316 12 6 0 5.489052 7.920796 2.171433 13 6 0 4.924411 7.275536 4.563121 14 6 0 3.515676 7.001727 5.052189 15 6 0 2.372613 8.051833 4.905975 16 6 0 1.032754 7.532438 4.538637 17 6 0 0.076644 8.366357 4.096374 18 6 0 0.271833 9.798996 4.214813 19 6 0 1.548650 10.216411 4.189290 20 6 0 2.585985 9.405631 4.365750 21 6 0 3.013394 7.630611 6.283466 22 6 0 2.262693 6.939592 7.351494 23 6 0 1.047643 5.496002 8.873045 24 6 0 1.313246 6.747719 9.348476 25 6 0 0.937735 7.291094 10.666803 26 6 0 0.270461 6.511198 11.617372 27 6 0 -0.076398 7.036773 12.849102 28 6 0 0.242487 8.363436 13.153811 29 6 0 0.909754 9.151777 12.213000 30 6 0 1.251841 8.616334 10.983084 31 6 0 -0.114384 8.912072 14.430058 32 1 0 4.500585 5.453277 0.510675 33 1 0 5.907917 8.892247 2.387981 34 1 0 0.829463 6.475479 4.642597 35 1 0 -0.577656 10.416233 4.500411 36 1 0 3.614108 8.436804 6.691003 37 1 0 0.524780 4.685887 9.358421 38 1 0 0.017884 5.479852 11.399595 39 1 0 -0.593086 6.424999 13.579451 40 1 0 1.156649 10.180299 12.449794 41 1 0 1.768584 9.220221 10.247995 42 1 0 5.254250 8.281119 4.805016 43 1 0 5.585839 6.551676 5.046406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220033 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844446 4.941163 4.201223 0.000000 5 H 3.741585 5.165585 4.307105 0.981309 0.000000 6 N 7.591065 7.084754 4.046922 4.790248 4.065930 7 N 5.582120 6.119040 4.042491 2.738451 1.906827 8 N 5.633693 6.233324 2.971552 2.934998 2.478940 9 N 2.563294 5.674677 5.374586 4.200431 5.166619 10 N 9.356167 11.816143 12.316239 11.745317 12.724531 11 C 6.831179 6.639155 4.507392 3.997969 3.126255 12 C 6.899179 6.813452 2.996538 4.225684 3.718791 13 C 4.677329 6.147731 2.759942 2.414291 2.473310 14 C 3.359556 4.914062 2.964558 1.380167 1.915522 15 C 3.709542 3.696591 2.424019 2.484158 2.966558 16 C 3.605279 2.336933 3.596439 2.816347 3.211619 17 C 4.712532 1.342690 3.982211 4.138890 4.430663 18 C 5.632615 2.404963 3.561912 5.053051 5.374809 19 C 5.817922 3.570116 2.343115 4.847423 5.134547 20 C 5.124861 4.060547 1.354810 3.793060 4.076944 21 C 2.870447 4.867531 3.270154 2.402118 3.218930 22 C 1.744284 5.041841 4.697401 2.907093 3.875387 23 C 1.715803 6.063092 7.088766 4.511956 5.438601 24 C 2.544649 6.214491 6.694408 4.943119 5.918670 25 C 3.990984 7.241611 7.747598 6.396772 7.375025 26 C 4.709917 8.107046 9.081865 7.369672 8.334120 27 C 6.083627 9.195753 10.124802 8.699618 9.670739 28 C 6.771235 9.509515 10.016708 9.166795 10.146219 29 C 6.299688 8.790013 8.829663 8.412438 9.382626 30 C 4.983840 7.644857 7.617828 7.029078 7.998677 31 C 8.201456 10.770032 11.273607 10.593134 11.572494 32 H 7.344888 6.952150 5.484234 4.581055 3.628877 33 H 7.405179 7.244639 2.704378 4.915674 4.562571 34 H 3.021819 2.588137 4.470168 2.446276 2.848757 35 H 6.253543 2.678360 4.492657 6.023045 6.396036 36 H 3.736232 5.610196 3.080674 3.329115 4.064904 37 H 2.446171 6.671705 8.122822 5.281422 6.152206 38 H 4.436254 8.101782 9.417594 7.231712 8.163582 39 H 6.781618 9.949089 11.138498 9.495734 10.454183 40 H 7.123348 9.274688 8.971265 9.024805 9.977318 41 H 4.914167 7.233221 6.693598 6.572341 7.514831 42 H 5.277916 6.488178 2.223450 3.351338 3.508536 43 H 4.675475 6.978540 3.801550 2.605869 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633502 6.149436 0.000000 10 N 15.709125 14.235895 13.659397 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206124 14.606440 13 C 3.609266 2.432315 1.453140 4.883701 12.305917 14 C 4.483622 2.897373 2.443700 3.775355 11.366887 15 C 4.979089 3.820505 3.322887 3.616143 10.990152 16 C 5.603398 4.325789 4.244952 4.047966 11.164853 17 C 6.213399 5.297467 5.185947 4.847237 11.416542 18 C 6.500176 5.970752 5.560331 5.113779 11.274197 19 C 5.738713 5.446318 4.776191 5.062183 11.470815 20 C 4.827306 4.349561 3.566900 4.539915 11.489793 21 C 5.803854 4.365338 3.776259 2.407746 9.942121 22 C 7.095666 5.406098 5.046495 1.298624 8.870134 23 C 9.185050 7.243852 7.167197 2.301982 7.770077 24 C 9.314520 7.569933 7.250275 1.377212 6.861947 25 C 10.647168 8.982329 8.575867 2.457462 5.387564 26 C 11.821604 10.041541 9.746352 3.742174 4.826969 27 C 13.057443 11.341236 10.977088 4.877123 3.506036 28 C 13.241721 11.693385 11.178229 5.071625 2.591407 29 C 12.212088 10.805461 10.180844 4.217512 3.507910 30 C 10.884264 9.434223 8.843466 2.833377 4.829400 31 C 14.601942 13.098168 12.545890 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130205 7.348904 14.522735 34 H 5.891915 4.292577 4.494131 4.143774 11.261416 35 H 7.545159 7.054341 6.641087 5.534021 11.012389 36 H 6.065609 4.910973 4.057119 2.556406 9.688554 37 H 10.036433 8.012955 8.054078 3.344586 7.738187 38 H 11.858617 9.955059 9.802346 4.101969 5.627791 39 H 13.965194 12.178638 11.883589 5.842835 3.485909 40 H 12.534159 11.280834 10.550575 4.846628 3.489213 41 H 10.109403 8.807074 8.109411 2.452045 5.647630 42 H 3.933078 3.308094 2.067046 4.951130 12.110996 43 H 4.152173 2.771941 2.082400 5.052839 12.335043 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540739 0.000000 14 C 4.075174 3.610769 1.516144 0.000000 15 C 4.745276 4.148142 2.689211 1.559068 0.000000 16 C 5.149743 5.060935 3.900203 2.590422 1.483216 17 C 5.901265 5.761778 4.990850 3.821352 2.454761 18 C 6.482986 5.909518 5.304304 4.364450 2.818431 19 C 5.934561 4.986819 4.492689 3.866261 2.424448 20 C 4.979188 3.930339 3.169305 2.667261 1.473139 21 C 5.513116 4.808524 2.595698 1.470995 1.576550 22 C 6.628352 6.181034 3.869447 2.619280 2.688815 23 C 8.499573 8.397460 6.063952 4.791381 4.901578 24 C 8.811912 8.385905 6.018198 4.834593 4.749609 25 C 10.215440 9.658277 7.290319 6.184933 5.985377 26 C 11.294868 10.883309 8.485629 7.339868 7.199684 27 C 12.588263 12.073456 9.681042 8.584642 8.373845 28 C 12.909648 12.179285 9.843977 8.843319 8.524162 29 C 11.984771 11.104879 8.840723 7.917750 7.532759 30 C 10.620406 9.802189 7.516743 6.550375 6.205324 31 C 14.307136 13.514992 11.199292 10.235780 9.880958 32 H 1.080485 3.134299 4.463472 4.898275 5.531674 33 H 3.148315 1.079842 2.883101 4.049060 4.420968 34 H 5.199405 5.468762 4.173129 2.767750 2.221615 35 H 7.550248 6.961056 6.335665 5.358981 3.802494 36 H 5.990910 4.920182 2.755597 2.180561 2.208130 37 H 9.262749 9.314581 7.004136 5.731684 5.879486 38 H 11.217455 11.002312 8.604410 7.405419 7.370682 39 H 13.435946 13.014326 10.604734 9.483077 9.309734 40 H 12.417726 11.380675 9.210498 8.390047 7.932096 41 H 9.948841 8.986726 6.786665 5.913582 5.501560 42 H 4.146602 2.668468 1.085590 2.172690 2.892507 43 H 3.888873 3.185801 1.093172 2.118527 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635575 2.647831 22 C 3.126720 4.172562 4.688121 4.609439 3.885940 23 C 4.788986 5.656709 6.388799 6.668645 6.161770 24 C 4.881496 5.633271 6.062122 6.221289 5.788948 25 C 6.133652 6.713285 6.954219 7.133643 6.847719 26 C 7.192531 7.748844 8.099845 8.398736 8.144042 27 C 8.398793 8.854460 9.072049 9.367135 9.201469 28 C 8.691162 9.058955 9.053583 9.246740 9.154680 29 C 7.844312 8.196985 8.049647 8.119209 8.028295 30 C 6.538633 6.990732 6.940359 6.985984 6.796472 31 C 10.052836 10.349846 10.260946 10.456592 10.431965 32 H 5.707297 6.396447 7.105509 6.703251 5.843663 33 H 5.499237 6.099091 5.993743 4.899116 3.900047 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376971 3.700227 2.720747 37 H 5.620605 6.437065 7.257034 7.639038 7.172957 38 H 7.232968 7.853178 8.386929 8.761663 8.454695 39 H 9.252356 9.702894 9.991415 10.350698 10.192298 40 H 8.343435 8.616055 8.291151 8.269878 8.245900 41 H 5.998902 6.436939 6.242958 6.143995 5.941660 42 H 4.295638 5.226571 5.241828 4.225630 2.928672 43 H 4.685115 5.877657 6.282936 5.519404 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540080 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472914 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704826 4.230439 32 H 6.346467 7.349428 9.047313 9.483746 10.918718 33 H 5.014458 6.460416 8.787081 8.611532 9.788017 34 H 2.965862 3.099625 4.347835 4.738508 6.080132 35 H 4.882071 5.318204 6.780133 6.366886 7.077238 36 H 1.084846 2.122314 4.471730 3.899889 4.927738 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306634 4.853570 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651818 3.402507 40 H 6.926183 6.141512 5.894714 4.628747 3.402129 41 H 4.449034 3.719561 4.034855 2.670156 2.141784 42 H 2.762321 4.151345 6.480840 6.206920 7.346632 43 H 3.051539 4.062906 6.029331 6.066406 7.330788 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931968 13.254925 13.654645 12.787392 11.411863 33 H 11.073931 12.193845 12.177020 11.026331 9.779108 34 H 6.997231 8.275408 8.737831 8.029945 6.705478 35 H 8.162091 9.020679 8.931290 7.955832 6.972212 36 H 6.257559 7.314514 7.289794 6.190086 4.902498 37 H 2.915355 4.251228 5.292357 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624325 9.729930 9.737912 8.631971 7.368865 43 H 8.451773 9.652891 9.877443 8.943509 7.634821 31 32 33 34 35 31 C 0.000000 32 H 15.066866 0.000000 33 H 13.464031 4.163097 0.000000 34 H 10.130263 5.620926 6.059270 0.000000 35 H 10.053607 8.144781 6.989103 4.186854 0.000000 36 H 8.603517 6.919807 4.897447 3.974546 5.127155 37 H 6.632546 9.730289 9.760054 5.053164 7.592923 38 H 4.580538 11.775565 11.293632 6.878006 8.504191 39 H 2.671744 14.059966 13.175711 9.049506 9.917619 40 H 2.673083 13.269107 11.201504 8.647836 8.139789 41 H 4.596757 10.792085 8.889402 6.311580 6.322184 42 H 11.039102 5.196736 2.577365 4.781784 6.217928 43 H 11.230179 4.791358 3.556575 4.774094 7.295312 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621725 2.248048 0.000000 39 H 8.318567 4.700131 2.453234 0.000000 40 H 6.499427 6.335961 4.949131 4.294179 0.000000 41 H 4.083123 4.785245 4.287364 4.948671 2.478736 42 H 2.504247 7.485124 8.874408 10.706411 8.879181 43 H 3.185299 6.905719 8.515512 10.536034 9.359208 41 42 43 41 H 0.000000 42 H 6.531294 0.000000 43 H 6.982055 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185736 0.0636831 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571352088 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000011 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1043 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1043 321. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000781 0.000000164 -0.000000278 2 9 0.000000368 0.000001421 -0.000000224 3 9 0.000000946 -0.000000245 0.000000341 4 8 -0.000000482 -0.000000103 -0.000000015 5 1 -0.000000467 -0.000000127 -0.000000156 6 7 0.000000391 -0.000000479 0.000000333 7 7 -0.000000265 -0.000000445 0.000000076 8 7 0.000000168 -0.000000513 0.000000123 9 7 -0.000000135 -0.000000107 -0.000000053 10 7 -0.000000113 0.000000049 -0.000000022 11 6 0.000000042 -0.000000233 0.000000006 12 6 0.000000548 -0.000000688 0.000000227 13 6 0.000000098 -0.000000705 0.000000231 14 6 -0.000000021 -0.000000385 0.000000002 15 6 0.000000275 0.000000247 0.000000076 16 6 0.000000194 0.000000553 -0.000000077 17 6 0.000000468 0.000001001 -0.000000124 18 6 0.000000962 0.000000902 0.000000065 19 6 0.000001110 0.000000390 0.000000216 20 6 0.000000778 0.000000154 0.000000191 21 6 0.000000043 -0.000000229 0.000000118 22 6 -0.000000255 -0.000000082 -0.000000052 23 6 -0.000000874 0.000000145 -0.000000257 24 6 -0.000000471 0.000000064 -0.000000156 25 6 -0.000000390 0.000000037 -0.000000140 26 6 -0.000000774 0.000000151 -0.000000198 27 6 -0.000000628 0.000000184 -0.000000253 28 6 -0.000000247 0.000000084 -0.000000060 29 6 0.000000052 -0.000000151 0.000000049 30 6 0.000000027 -0.000000026 0.000000044 31 6 -0.000000146 -0.000000030 -0.000000110 32 1 -0.000000204 -0.000000153 -0.000000007 33 1 0.000000804 -0.000000848 0.000000414 34 1 -0.000000192 0.000000673 -0.000000209 35 1 0.000001129 0.000001158 0.000000054 36 1 0.000000302 -0.000000466 0.000000181 37 1 -0.000001170 0.000000304 -0.000000416 38 1 -0.000001051 0.000000272 -0.000000378 39 1 -0.000000916 0.000000258 -0.000000342 40 1 0.000000407 -0.000000195 0.000000153 41 1 0.000000255 -0.000000191 0.000000120 42 1 0.000000413 -0.000000838 0.000000310 43 1 -0.000000197 -0.000000971 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001421 RMS 0.000000457 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 0.000000032 Search for a local minimum. Step number 174 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -6.37D-12 DEPred=-6.14D-11 R= 1.04D-01 Trust test= 1.04D-01 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.08513524D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77695 0.22305 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 -0.00000 0.00000 0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 -0.00000 0.00000 0.00000 2.53428 R12 2.74604 0.00000 0.00000 -0.00000 0.00000 2.74604 R13 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0.00000 0.00000 0.00000 -0.00000 D110 3.14110 -0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.376501D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681370 5.296135 7.291140 2 9 0 -1.137528 7.905024 3.756134 3 9 0 3.818368 9.714340 3.895167 4 8 0 3.133394 5.687220 4.876694 5 1 0 3.391149 5.429055 3.965716 6 7 0 5.358887 7.366259 0.981251 7 7 0 4.540811 5.973082 2.545045 8 7 0 5.011682 7.104857 3.122681 9 7 0 2.004546 7.550153 8.468184 10 7 0 -0.402239 9.353914 15.460036 11 6 0 4.769146 6.181533 1.262315 12 6 0 5.489050 7.920795 2.171434 13 6 0 4.924411 7.275532 4.563122 14 6 0 3.515675 7.001725 5.052189 15 6 0 2.372614 8.051834 4.905976 16 6 0 1.032755 7.532442 4.538637 17 6 0 0.076647 8.366363 4.096373 18 6 0 0.271838 9.799000 4.214812 19 6 0 1.548655 10.216414 4.189291 20 6 0 2.585989 9.405633 4.365753 21 6 0 3.013394 7.630609 6.283466 22 6 0 2.262692 6.939591 7.351494 23 6 0 1.047640 5.496001 8.873044 24 6 0 1.313246 6.747718 9.348476 25 6 0 0.937735 7.291093 10.666803 26 6 0 0.270474 6.511193 11.617377 27 6 0 -0.076386 7.036769 12.849107 28 6 0 0.242486 8.363436 13.153811 29 6 0 0.909741 9.151781 12.212994 30 6 0 1.251829 8.616338 10.983078 31 6 0 -0.114386 8.912072 14.430057 32 1 0 4.500584 5.453278 0.510673 33 1 0 5.907914 8.892246 2.387982 34 1 0 0.829461 6.475483 4.642597 35 1 0 -0.577651 10.416240 4.500408 36 1 0 3.614110 8.436801 6.691004 37 1 0 0.524775 4.685888 9.358419 38 1 0 0.017907 5.479844 11.399606 39 1 0 -0.593064 6.424992 13.579461 40 1 0 1.156626 10.180306 12.449784 41 1 0 1.768562 9.220227 10.247986 42 1 0 5.254253 8.281114 4.805017 43 1 0 5.585837 6.551669 5.046406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220035 0.000000 3 F 5.968244 5.277676 0.000000 4 O 2.844446 4.941162 4.201224 0.000000 5 H 3.741585 5.165585 4.307106 0.981309 0.000000 6 N 7.591064 7.084748 4.046924 4.790247 4.065930 7 N 5.582121 6.119041 4.042495 2.738453 1.906828 8 N 5.633694 6.233322 2.971555 2.934999 2.478940 9 N 2.563294 5.674679 5.374583 4.200431 5.166619 10 N 9.356166 11.816144 12.316234 11.745317 12.724532 11 C 6.831180 6.639153 4.507395 3.997969 3.126255 12 C 6.899178 6.813447 2.996538 4.225683 3.718790 13 C 4.677329 6.147730 2.759942 2.414291 2.473310 14 C 3.359556 4.914062 2.964558 1.380167 1.915522 15 C 3.709543 3.696591 2.424019 2.484158 2.966560 16 C 3.605280 2.336933 3.596439 2.816347 3.211620 17 C 4.712534 1.342690 3.982211 4.138890 4.430663 18 C 5.632617 2.404963 3.561912 5.053051 5.374809 19 C 5.817923 3.570116 2.343115 4.847423 5.134548 20 C 5.124861 4.060547 1.354810 3.793060 4.076946 21 C 2.870447 4.867532 3.270152 2.402118 3.218930 22 C 1.744284 5.041842 4.697399 2.907093 3.875387 23 C 1.715803 6.063095 7.088765 4.511957 5.438602 24 C 2.544649 6.214494 6.694406 4.943119 5.918670 25 C 3.990984 7.241614 7.747595 6.396772 7.375025 26 C 4.709917 8.107058 9.081864 7.369672 8.334121 27 C 6.083627 9.195763 10.124799 8.699618 9.670739 28 C 6.771235 9.509517 10.016704 9.166796 10.146219 29 C 6.299688 8.790006 8.829657 8.412438 9.382626 30 C 4.983840 7.644849 7.617823 7.029079 7.998677 31 C 8.201456 10.770033 11.273602 10.593134 11.572494 32 H 7.344889 6.952149 5.484238 4.581055 3.628877 33 H 7.405177 7.244633 2.704375 4.915672 4.562570 34 H 3.021819 2.588137 4.470170 2.446276 2.848759 35 H 6.253546 2.678359 4.492657 6.023045 6.396037 36 H 3.736232 5.610197 3.080671 3.329115 4.064904 37 H 2.446172 6.671708 8.122821 5.281423 6.152207 38 H 4.436254 8.101802 9.417594 7.231711 8.163582 39 H 6.781618 9.949105 11.138497 9.495733 10.454183 40 H 7.123348 9.274675 8.971258 9.024806 9.977319 41 H 4.914167 7.233205 6.693591 6.572342 7.514831 42 H 5.277916 6.488179 2.223450 3.351338 3.508536 43 H 4.675474 6.978539 3.801550 2.605868 2.691618 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206071 6.633503 6.149436 0.000000 10 N 15.709124 14.235896 13.659397 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198256 1.341084 7.206123 14.606439 13 C 3.609266 2.432315 1.453140 4.883701 12.305917 14 C 4.483621 2.897374 2.443701 3.775355 11.366887 15 C 4.979087 3.820508 3.322888 3.616142 10.990150 16 C 5.603395 4.325791 4.244952 4.047966 11.164851 17 C 6.213393 5.297468 5.185946 4.847239 11.416541 18 C 6.500171 5.970754 5.560331 5.113781 11.274197 19 C 5.738709 5.446320 4.776191 5.062184 11.470814 20 C 4.827304 4.349564 3.566901 4.539914 11.489791 21 C 5.803853 4.365340 3.776259 2.407746 9.942120 22 C 7.095665 5.406099 5.046495 1.298624 8.870133 23 C 9.185049 7.243854 7.167197 2.301982 7.770077 24 C 9.314519 7.569934 7.250276 1.377212 6.861947 25 C 10.647167 8.982330 8.575867 2.457462 5.387563 26 C 11.821602 10.041541 9.746351 3.742174 4.826969 27 C 13.057442 11.341236 10.977087 4.877123 3.506036 28 C 13.241719 11.693386 11.178229 5.071625 2.591407 29 C 12.212086 10.805463 10.180845 4.217512 3.507909 30 C 10.884263 9.434225 8.843467 2.833377 4.829400 31 C 14.601940 13.098169 12.545890 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130206 7.348901 14.522732 34 H 5.891913 4.292580 4.494132 4.143773 11.261413 35 H 7.545153 7.054342 6.641086 5.534025 11.012390 36 H 6.065607 4.910973 4.057119 2.556406 9.688554 37 H 10.036433 8.012957 8.054078 3.344586 7.738187 38 H 11.858615 9.955058 9.802344 4.101969 5.627791 39 H 13.965193 12.178638 11.883587 5.842835 3.485909 40 H 12.534157 11.280837 10.550577 4.846628 3.489212 41 H 10.109402 8.807077 8.109413 2.452046 5.647629 42 H 3.933078 3.308094 2.067046 4.951130 12.110996 43 H 4.152174 2.771939 2.082400 5.052839 12.335044 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610768 1.516144 0.000000 15 C 4.745277 4.148140 2.689212 1.559069 0.000000 16 C 5.149743 5.060932 3.900203 2.590422 1.483215 17 C 5.901263 5.761773 4.990850 3.821352 2.454761 18 C 6.482984 5.909513 5.304304 4.364450 2.818431 19 C 5.934561 4.986815 4.492690 3.866262 2.424448 20 C 4.979188 3.930336 3.169306 2.667261 1.473139 21 C 5.513116 4.808523 2.595698 1.470995 1.576550 22 C 6.628352 6.181033 3.869447 2.619280 2.688815 23 C 8.499574 8.397459 6.063952 4.791382 4.901579 24 C 8.811912 8.385903 6.018198 4.834594 4.749609 25 C 10.215440 9.658275 7.290319 6.184933 5.985377 26 C 11.294868 10.883307 8.485627 7.339868 7.199686 27 C 12.588263 12.073454 9.681040 8.584642 8.373846 28 C 12.909648 12.179284 9.843977 8.843319 8.524161 29 C 11.984771 11.104879 8.840726 7.917750 7.532755 30 C 10.620406 9.802188 7.516745 6.550376 6.205320 31 C 14.307136 13.514990 11.199292 10.235779 9.880957 32 H 1.080485 3.134299 4.463471 4.898275 5.531676 33 H 3.148315 1.079842 2.883102 4.049058 4.420965 34 H 5.199406 5.468760 4.173129 2.767750 2.221615 35 H 7.550246 6.961051 6.335666 5.358982 3.802494 36 H 5.990910 4.920180 2.755597 2.180561 2.208130 37 H 9.262750 9.314580 7.004136 5.731684 5.879486 38 H 11.217455 11.002309 8.604405 7.405418 7.370686 39 H 13.435946 13.014323 10.604731 9.483076 9.309737 40 H 12.417726 11.380675 9.210502 8.390047 7.932090 41 H 9.948841 8.986726 6.786671 5.913583 5.501553 42 H 4.146602 2.668468 1.085590 2.172690 2.892509 43 H 3.888872 3.185802 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061696 3.635576 2.647831 22 C 3.126720 4.172563 4.688123 4.609441 3.885940 23 C 4.788987 5.656712 6.388802 6.668647 6.161770 24 C 4.881497 5.633273 6.062125 6.221290 5.788947 25 C 6.133652 6.713287 6.954222 7.133644 6.847718 26 C 7.192537 7.748853 8.099855 8.398742 8.144044 27 C 8.398797 8.854468 9.072058 9.367140 9.201471 28 C 8.691161 9.058956 9.053585 9.246741 9.154678 29 C 7.844306 8.196979 8.049641 8.119203 8.028290 30 C 6.538627 6.990726 6.940353 6.985978 6.796467 31 C 10.052835 10.349846 10.260947 10.456591 10.431963 32 H 5.707298 6.396446 7.105508 6.703251 5.843665 33 H 5.499233 6.099084 5.993736 4.899110 3.900042 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387564 4.376973 3.700229 2.720746 37 H 5.620606 6.437068 7.257037 7.639040 7.172957 38 H 7.232978 7.853194 8.386945 8.761674 8.454700 39 H 9.252363 9.702906 9.991428 10.350707 10.192302 40 H 8.343426 8.616044 8.291139 8.269868 8.245893 41 H 5.998891 6.436925 6.242943 6.143983 5.941652 42 H 4.295639 5.226572 5.241830 4.225632 2.928674 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540080 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270555 2.796157 29 C 6.472914 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346467 7.349429 9.047314 9.483746 10.918719 33 H 5.014456 6.460414 8.787080 8.611530 9.788015 34 H 2.965861 3.099624 4.347835 4.738507 6.080132 35 H 4.882073 5.318207 6.780138 6.366891 7.077242 36 H 1.084846 2.122314 4.471730 3.899889 4.927738 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141512 5.894714 4.628747 3.402129 41 H 4.449034 3.719561 4.034854 2.670156 2.141784 42 H 2.762321 4.151345 6.480840 6.206920 7.346632 43 H 3.051539 4.062906 6.029330 6.066405 7.330788 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931969 13.254926 13.654645 12.787392 11.411863 33 H 11.073928 12.193842 12.177018 11.026330 9.779107 34 H 6.997235 8.275410 8.737829 8.029940 6.705472 35 H 8.162105 9.020691 8.931293 7.955826 6.972206 36 H 6.257558 7.314512 7.289794 6.190088 4.902500 37 H 2.915355 4.251228 5.292357 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624322 9.729928 9.737912 8.631974 7.368868 43 H 8.451768 9.652888 9.877444 8.943514 7.634825 31 32 33 34 35 31 C 0.000000 32 H 15.066866 0.000000 33 H 13.464028 4.163096 0.000000 34 H 10.130261 5.620928 6.059267 0.000000 35 H 10.053610 8.144780 6.989096 4.186854 0.000000 36 H 8.603517 6.919807 4.897444 3.974545 5.127158 37 H 6.632546 9.730290 9.760052 5.053164 7.592927 38 H 4.580538 11.775566 11.293628 6.878015 8.504212 39 H 2.671744 14.059967 13.175707 9.049512 9.917635 40 H 2.673083 13.269107 11.201503 8.647827 8.139776 41 H 4.596757 10.792085 8.889401 6.311570 6.322168 42 H 11.039102 5.196736 2.577366 4.781785 6.217930 43 H 11.230180 4.791358 3.556578 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621722 2.248049 0.000000 39 H 8.318565 4.700131 2.453234 0.000000 40 H 6.499429 6.335960 4.949131 4.294179 0.000000 41 H 4.083126 4.785245 4.287364 4.948671 2.478736 42 H 2.504247 7.485124 8.874403 10.706408 8.879185 43 H 3.185299 6.905718 8.515504 10.536028 9.359215 41 42 43 41 H 0.000000 42 H 6.531300 0.000000 43 H 6.982064 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185735 0.0636831 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3570937259 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000010 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2137. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1769 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2137. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3415 2669. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 3 cycles NFock= 3 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 -0.000000790 0.000000101 -0.000000260 2 9 0.000000357 0.000001405 -0.000000236 3 9 0.000000944 -0.000000274 0.000000325 4 8 -0.000000453 -0.000000132 -0.000000151 5 1 -0.000000501 -0.000000132 -0.000000097 6 7 0.000000452 -0.000000535 0.000000200 7 7 -0.000000229 -0.000000304 0.000000020 8 7 0.000000124 -0.000000607 0.000000230 9 7 -0.000000160 -0.000000092 0.000000014 10 7 -0.000000084 -0.000000013 -0.000000090 11 6 -0.000000035 -0.000000334 0.000000072 12 6 0.000000506 -0.000000656 0.000000334 13 6 0.000000080 -0.000000680 0.000000184 14 6 -0.000000054 -0.000000248 0.000000074 15 6 0.000000327 0.000000099 0.000000065 16 6 0.000000165 0.000000623 -0.000000115 17 6 0.000000502 0.000000952 -0.000000073 18 6 0.000000952 0.000000919 0.000000065 19 6 0.000001055 0.000000492 0.000000197 20 6 0.000000871 0.000000100 0.000000211 21 6 0.000000064 -0.000000224 0.000000064 22 6 -0.000000253 -0.000000084 -0.000000056 23 6 -0.000000839 0.000000208 -0.000000289 24 6 -0.000000492 0.000000050 -0.000000155 25 6 -0.000000408 0.000000045 -0.000000134 26 6 -0.000000734 0.000000183 -0.000000320 27 6 -0.000000720 0.000000085 -0.000000265 28 6 -0.000000241 0.000000007 -0.000000111 29 6 0.000000174 -0.000000040 -0.000000002 30 6 0.000000034 -0.000000150 -0.000000003 31 6 -0.000000224 0.000000134 0.000000144 32 1 -0.000000200 -0.000000155 -0.000000022 33 1 0.000000815 -0.000000795 0.000000440 34 1 -0.000000188 0.000000657 -0.000000222 35 1 0.000001151 0.000001140 0.000000060 36 1 0.000000305 -0.000000454 0.000000207 37 1 -0.000001160 0.000000309 -0.000000418 38 1 -0.000001098 0.000000295 -0.000000388 39 1 -0.000000967 0.000000279 -0.000000327 40 1 0.000000446 -0.000000196 0.000000198 41 1 0.000000303 -0.000000204 0.000000144 42 1 0.000000398 -0.000000816 0.000000320 43 1 -0.000000193 -0.000000958 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001405 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000040 Search for a local minimum. Step number 175 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= 1.64D-11 DEPred=-3.38D-12 R=-4.85D+00 Trust test=-4.85D+00 RLast= 3.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-4.24146145D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49342 R11 2.53428 0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 -0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 -0.00000 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2.09413 A7 2.28238 -0.00000 0.00000 0.00000 0.00000 2.28238 A8 1.95571 -0.00000 0.00000 0.00000 0.00000 1.95571 A9 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A10 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A11 2.12562 0.00000 0.00000 0.00000 0.00000 2.12562 A12 1.92730 -0.00000 0.00000 0.00000 0.00000 1.92730 A13 2.21085 0.00000 0.00000 0.00000 0.00000 2.21085 A14 2.14501 -0.00000 0.00000 -0.00000 -0.00000 2.14501 A15 1.93301 0.00000 0.00000 -0.00000 -0.00000 1.93301 A16 1.88749 -0.00000 0.00000 0.00000 0.00000 1.88749 A17 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A18 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A19 1.87549 -0.00000 0.00000 0.00000 0.00000 1.87549 A20 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A21 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A22 2.01142 -0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 -0.00000 0.00000 0.00000 0.00000 2.00318 A24 2.12862 0.00000 0.00000 -0.00000 -0.00000 2.12862 A25 2.10606 -0.00000 0.00000 -0.00000 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-0.00092 D96 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14117 D97 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13839 0.00000 0.00000 0.00001 0.00001 3.13840 D100 -0.00201 0.00000 0.00000 0.00001 0.00001 -0.00200 D101 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D102 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D103 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D104 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D105 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00045 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D112 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.474477D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681384 5.296135 7.291145 2 9 0 -1.137539 7.904971 3.756137 3 9 0 3.818334 9.714344 3.895142 4 8 0 3.133415 5.687223 4.876700 5 1 0 3.391173 5.429057 3.965724 6 7 0 5.358896 7.366265 0.981251 7 7 0 4.540827 5.973092 2.545053 8 7 0 5.011684 7.104875 3.122682 9 7 0 2.004544 7.550159 8.468183 10 7 0 -0.402218 9.353910 15.460044 11 6 0 4.769164 6.181535 1.262322 12 6 0 5.489048 7.920811 2.171431 13 6 0 4.924410 7.275558 4.563122 14 6 0 3.515678 7.001735 5.052189 15 6 0 2.372604 8.051827 4.905969 16 6 0 1.032751 7.532416 4.538634 17 6 0 0.076631 8.366324 4.096372 18 6 0 0.271805 9.798965 4.214810 19 6 0 1.548617 10.216393 4.189281 20 6 0 2.585961 9.405625 4.365739 21 6 0 3.013388 7.630619 6.283463 22 6 0 2.262694 6.939596 7.351494 23 6 0 1.047652 5.496002 8.873048 24 6 0 1.313248 6.747722 9.348476 25 6 0 0.937737 7.291098 10.666803 26 6 0 0.270386 6.511227 11.617340 27 6 0 -0.076468 7.036802 12.849072 28 6 0 0.242497 8.363437 13.153814 29 6 0 0.909837 9.151753 12.213034 30 6 0 1.251919 8.616311 10.983116 31 6 0 -0.114369 8.912072 14.430063 32 1 0 4.500612 5.453272 0.510685 33 1 0 5.907902 8.892268 2.387974 34 1 0 0.829472 6.475454 4.642594 35 1 0 -0.577690 10.416194 4.500409 36 1 0 3.614093 8.436821 6.690998 37 1 0 0.524800 4.685884 9.358428 38 1 0 0.017740 5.479904 11.399536 39 1 0 -0.593216 6.425048 13.579396 40 1 0 1.156793 10.180255 12.449853 41 1 0 1.768717 9.220179 10.248051 42 1 0 5.254237 8.281147 4.805011 43 1 0 5.585847 6.551709 5.046411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220023 0.000000 3 F 5.968246 5.277673 0.000000 4 O 2.844448 4.941166 4.201222 0.000000 5 H 3.741587 5.165589 4.307102 0.981309 0.000000 6 N 7.591066 7.084763 4.046920 4.790247 4.065930 7 N 5.582121 6.119045 4.042487 2.738450 1.906825 8 N 5.633695 6.233327 2.971549 2.934998 2.478940 9 N 2.563294 5.674677 5.374591 4.200432 5.166619 10 N 9.356167 11.816157 12.316247 11.745317 12.724531 11 C 6.831180 6.639163 4.507389 3.997968 3.126254 12 C 6.899181 6.813458 2.996536 4.225684 3.718791 13 C 4.677333 6.147732 2.759941 2.414291 2.473311 14 C 3.359558 4.914063 2.964558 1.380167 1.915522 15 C 3.709540 3.696591 2.424019 2.484157 2.966557 16 C 3.605274 2.336933 3.596437 2.816348 3.211619 17 C 4.712523 1.342690 3.982210 4.138892 4.430665 18 C 5.632605 2.404963 3.561912 5.053052 5.374811 19 C 5.817914 3.570115 2.343115 4.847423 5.134547 20 C 5.124858 4.060546 1.354810 3.793059 4.076944 21 C 2.870447 4.867530 3.270157 2.402118 3.218930 22 C 1.744284 5.041838 4.697404 2.907094 3.875388 23 C 1.715803 6.063083 7.088768 4.511958 5.438603 24 C 2.544649 6.214486 6.694412 4.943121 5.918671 25 C 3.990984 7.241610 7.747603 6.396773 7.375026 26 C 4.709918 8.106990 9.081863 7.369677 8.334125 27 C 6.083627 9.195709 10.124800 8.699622 9.670742 28 C 6.771236 9.509523 10.016715 9.166796 10.146219 29 C 6.299688 8.790070 8.829677 8.412435 9.382624 30 C 4.983840 7.644916 7.617843 7.029075 7.998674 31 C 8.201456 10.770043 11.273614 10.593134 11.572494 32 H 7.344888 6.952160 5.484231 4.581054 3.628875 33 H 7.405181 7.244644 2.704378 4.915673 4.562570 34 H 3.021816 2.588137 4.470166 2.446277 2.848756 35 H 6.253529 2.678361 4.492657 6.023044 6.396037 36 H 3.736234 5.610194 3.080680 3.329115 4.064905 37 H 2.446171 6.671698 8.122824 5.281424 6.152208 38 H 4.436255 8.101676 9.417585 7.231721 8.163589 39 H 6.781618 9.949014 11.138492 9.495740 10.454188 40 H 7.123348 9.274782 8.971285 9.024800 9.977314 41 H 4.914167 7.233329 6.693622 6.572334 7.514825 42 H 5.277920 6.488178 2.223450 3.351338 3.508537 43 H 4.675481 6.978541 3.801549 2.605870 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633501 6.149435 0.000000 10 N 15.709126 14.235892 13.659393 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439640 12 C 1.319465 2.198255 1.341084 7.206125 14.606439 13 C 3.609266 2.432315 1.453140 4.883700 12.305911 14 C 4.483622 2.897372 2.443700 3.775355 11.366886 15 C 4.979090 3.820503 3.322886 3.616146 10.990158 16 C 5.603401 4.325789 4.244953 4.047969 11.164864 17 C 6.213407 5.297471 5.185950 4.847237 11.416552 18 C 6.500186 5.970757 5.560334 5.113775 11.274205 19 C 5.738721 5.446321 4.776192 5.062181 11.470821 20 C 4.827309 4.349561 3.566900 4.539917 11.489800 21 C 5.803856 4.365338 3.776259 2.407746 9.942120 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185051 7.243853 7.167198 2.301982 7.770077 24 C 9.314522 7.569933 7.250276 1.377212 6.861947 25 C 10.647169 8.982328 8.575867 2.457462 5.387564 26 C 11.821608 10.041546 9.746360 3.742175 4.826968 27 C 13.057446 11.341239 10.977094 4.877124 3.506035 28 C 13.241722 11.693383 11.178226 5.071624 2.591407 29 C 12.212086 10.805454 10.180833 4.217511 3.507910 30 C 10.884263 9.434216 8.843455 2.833375 4.829401 31 C 14.601942 13.098165 12.545886 6.472142 1.157126 32 H 2.148866 2.100115 3.132334 8.599364 16.209136 33 H 2.146850 3.227252 2.130205 7.348904 14.522732 34 H 5.891914 4.292575 4.494130 4.143781 11.261430 35 H 7.545170 7.054345 6.641090 5.534014 11.012395 36 H 6.065611 4.910972 4.057119 2.556404 9.688550 37 H 10.036435 8.012956 8.054079 3.344586 7.738189 38 H 11.858623 9.955069 9.802363 4.101972 5.627790 39 H 13.965199 12.178645 11.883600 5.842836 3.485908 40 H 12.534155 11.280823 10.550558 4.846626 3.489214 41 H 10.109399 8.807062 8.109391 2.452042 5.647630 42 H 3.933078 3.308094 2.067046 4.951129 12.110989 43 H 4.152172 2.771941 2.082399 5.052836 12.335032 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610770 1.516144 0.000000 15 C 4.745276 4.148142 2.689210 1.559067 0.000000 16 C 5.149746 5.060937 3.900203 2.590422 1.483216 17 C 5.901272 5.761783 4.990851 3.821353 2.454761 18 C 6.482995 5.909525 5.304304 4.364449 2.818431 19 C 5.934568 4.986824 4.492688 3.866260 2.424447 20 C 4.979189 3.930340 3.169304 2.667260 1.473139 21 C 5.513116 4.808525 2.595698 1.470995 1.576551 22 C 6.628352 6.181035 3.869447 2.619281 2.688816 23 C 8.499574 8.397462 6.063954 4.791382 4.901577 24 C 8.811913 8.385906 6.018199 4.834594 4.749610 25 C 10.215440 9.658277 7.290318 6.184933 5.985379 26 C 11.294870 10.883316 8.485643 7.339872 7.199672 27 C 12.588265 12.073461 9.681052 8.584645 8.373836 28 C 12.909648 12.179284 9.843972 8.843319 8.524167 29 C 11.984769 11.104873 8.840705 7.917745 7.532777 30 C 10.620404 9.802182 7.516724 6.550371 6.205344 31 C 14.307136 13.514990 11.199286 10.235778 9.880964 32 H 1.080485 3.134299 4.463472 4.898275 5.531674 33 H 3.148315 1.079842 2.883101 4.049061 4.420969 34 H 5.199404 5.468762 4.173129 2.767750 2.221615 35 H 7.550258 6.961062 6.335663 5.358979 3.802493 36 H 5.990911 4.920184 2.755597 2.180562 2.208131 37 H 9.262750 9.314582 7.004138 5.731685 5.879485 38 H 11.217460 11.002325 8.604437 7.405427 7.370657 39 H 13.435949 13.014335 10.604752 9.483081 9.309718 40 H 12.417723 11.380663 9.210469 8.390040 7.932125 41 H 9.948837 8.986713 6.786631 5.913573 5.501597 42 H 4.146602 2.668468 1.085590 2.172690 2.892505 43 H 3.888872 3.185800 1.093172 2.118527 3.548944 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734859 4.061691 3.635572 2.647831 22 C 3.126720 4.172558 4.688115 4.609436 3.885940 23 C 4.788983 5.656701 6.388789 6.668638 6.161768 24 C 4.881496 5.633266 6.062114 6.221284 5.788948 25 C 6.133655 6.713283 6.954213 7.133640 6.847720 26 C 7.192504 7.748799 8.099795 8.398702 8.144025 27 C 8.398773 8.854424 9.072008 9.367107 9.201456 28 C 8.691170 9.058961 9.053585 9.246743 9.154685 29 C 7.844347 8.197032 8.049694 8.119243 8.028318 30 C 6.538671 6.990782 6.940408 6.986021 6.796496 31 C 10.052846 10.349855 10.260951 10.456596 10.431970 32 H 5.707300 6.396455 7.105519 6.703258 5.843666 33 H 5.499239 6.099096 5.993748 4.899121 3.900049 34 H 1.081341 2.107253 3.397016 3.836311 3.427507 35 H 3.303204 2.189372 1.088201 2.158217 3.323865 36 H 3.480509 4.387560 4.376966 3.700223 2.720747 37 H 5.620603 6.437059 7.257026 7.639033 7.172955 38 H 7.232913 7.853094 8.386842 8.761603 8.454664 39 H 9.252319 9.702834 9.991349 10.350652 10.192276 40 H 8.343490 8.616132 8.291232 8.269939 8.245937 41 H 5.998969 6.437031 6.243055 6.144068 5.941706 42 H 4.295637 5.226570 5.241826 4.225627 2.928670 43 H 4.685115 5.877658 6.282935 5.519403 4.196125 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101421 4.727604 3.027534 2.508233 1.398955 27 C 7.280594 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214923 4.270556 2.796158 29 C 6.472912 5.509849 4.953687 3.761357 2.419432 30 C 5.114792 4.125739 3.772326 2.483432 1.398198 31 C 8.819982 7.723163 6.625726 5.704825 4.230439 32 H 6.346467 7.349429 9.047313 9.483746 10.918719 33 H 5.014460 6.460417 8.787083 8.611533 9.788018 34 H 2.965864 3.099628 4.347835 4.738512 6.080139 35 H 4.882065 5.318195 6.780118 6.366874 7.077228 36 H 1.084846 2.122313 4.471731 3.899889 4.927737 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306637 4.853572 2.728391 2.737252 2.159563 39 H 8.227492 6.870790 5.070038 4.651818 3.402507 40 H 6.926179 6.141511 5.894715 4.628747 3.402129 41 H 4.449029 3.719558 4.034856 2.670156 2.141784 42 H 2.762320 4.151345 6.480842 6.206920 7.346631 43 H 3.051539 4.062906 6.029335 6.066406 7.330786 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931968 13.254925 13.654645 12.787393 11.411864 33 H 11.073939 12.193852 12.177019 11.026323 9.779100 34 H 6.997209 8.275393 8.737843 8.029982 6.705517 35 H 8.162028 9.020626 8.931290 7.955886 6.972269 36 H 6.257566 7.314518 7.289790 6.190074 4.902485 37 H 2.915354 4.251228 5.292358 5.314229 4.314693 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624338 9.729940 9.737907 8.631951 7.368844 43 H 8.451797 9.652909 9.877436 8.943477 7.634787 31 32 33 34 35 31 C 0.000000 32 H 15.066866 0.000000 33 H 13.464028 4.163097 0.000000 34 H 10.130276 5.620925 6.059270 0.000000 35 H 10.053610 8.144793 6.989109 4.186855 0.000000 36 H 8.603513 6.919808 4.897449 3.974548 5.127147 37 H 6.632548 9.730289 9.760056 5.053165 7.592910 38 H 4.580538 11.775564 11.293647 6.877957 8.504084 39 H 2.671744 14.059966 13.175721 9.049476 9.917534 40 H 2.673083 13.269108 11.201489 8.647889 8.139887 41 H 4.596757 10.792086 8.889386 6.311643 6.322299 42 H 11.039096 5.196736 2.577365 4.781784 6.217924 43 H 11.230170 4.791358 3.556574 4.774095 7.295310 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621739 2.248043 0.000000 39 H 8.318576 4.700130 2.453234 0.000000 40 H 6.499408 6.335964 4.949131 4.294179 0.000000 41 H 4.083098 4.785248 4.287364 4.948671 2.478736 42 H 2.504247 7.485126 8.874436 10.706430 8.879148 43 H 3.185298 6.905722 8.515560 10.536066 9.359157 41 42 43 41 H 0.000000 42 H 6.531256 0.000000 43 H 6.981996 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185733 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3570764334 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000061 -0.000049 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 83. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2256 183. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1747. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2291 1608. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 5 cycles NFock= 5 Conv=0.15D-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 -0.000000793 0.000000214 -0.000000378 2 9 0.000000282 0.000001383 -0.000000240 3 9 0.000000853 -0.000000139 0.000000358 4 8 -0.000000588 0.000000004 0.000000341 5 1 -0.000000372 -0.000000171 -0.000000354 6 7 0.000000278 -0.000000497 0.000000197 7 7 -0.000000187 -0.000000425 0.000000142 8 7 0.000000077 -0.000000742 -0.000000052 9 7 -0.000000199 -0.000000086 0.000000006 10 7 -0.000000062 0.000000018 -0.000000204 11 6 0.000000143 -0.000000070 0.000000053 12 6 0.000000626 -0.000000682 0.000000358 13 6 0.000000085 -0.000000700 0.000000328 14 6 0.000000097 -0.000000557 -0.000000087 15 6 0.000000090 0.000000229 0.000000222 16 6 0.000000194 0.000000503 -0.000000102 17 6 0.000000674 0.000001286 -0.000000089 18 6 0.000000811 0.000000665 0.000000026 19 6 0.000000985 0.000000488 0.000000213 20 6 0.000000986 0.000000141 0.000000204 21 6 0.000000056 -0.000000237 0.000000002 22 6 -0.000000275 -0.000000170 -0.000000037 23 6 -0.000000857 0.000000145 -0.000000182 24 6 -0.000000431 0.000000091 -0.000000230 25 6 -0.000000412 0.000000039 -0.000000120 26 6 -0.000000763 0.000000163 -0.000000149 27 6 -0.000000617 0.000000059 -0.000000376 28 6 -0.000000199 0.000000113 -0.000000178 29 6 0.000000084 -0.000000179 -0.000000053 30 6 0.000000018 0.000000014 0.000000033 31 6 -0.000000249 0.000000041 0.000000277 32 1 -0.000000198 -0.000000139 -0.000000003 33 1 0.000000808 -0.000000862 0.000000347 34 1 -0.000000198 0.000000714 -0.000000181 35 1 0.000001182 0.000001175 0.000000034 36 1 0.000000317 -0.000000469 0.000000182 37 1 -0.000001156 0.000000304 -0.000000444 38 1 -0.000001058 0.000000283 -0.000000372 39 1 -0.000000944 0.000000254 -0.000000315 40 1 0.000000423 -0.000000162 0.000000174 41 1 0.000000259 -0.000000196 0.000000154 42 1 0.000000428 -0.000000893 0.000000294 43 1 -0.000000198 -0.000000952 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001383 RMS 0.000000467 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 0.000000072 Search for a local minimum. Step number 176 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 2.46D-11 DEPred=-3.47D-11 R=-7.07D-01 Trust test=-7.07D-01 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-4.53293822D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520823D-03 Quartic linear search produced a step of -0.76662. Iteration 1 RMS(Cart)= 0.00004394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49342 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 -0.00000 -0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 -0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 R17 2.04061 -0.00000 -0.00000 0.00000 -0.00000 2.04061 R18 2.86510 0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05147 -0.00000 -0.00000 0.00000 -0.00000 2.05147 R20 2.06580 0.00000 0.00000 -0.00000 -0.00000 2.06580 R21 2.94621 0.00000 0.00000 0.00000 0.00000 2.94621 R22 2.77978 -0.00000 -0.00000 -0.00000 -0.00000 2.77978 R23 2.80287 -0.00000 -0.00000 -0.00000 -0.00000 2.80287 R24 2.78383 0.00000 -0.00000 0.00000 0.00000 2.78383 R25 2.97925 -0.00000 -0.00000 0.00000 -0.00000 2.97925 R26 2.53897 0.00000 0.00000 -0.00000 0.00000 2.53897 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74146 -0.00000 -0.00000 -0.00000 -0.00000 2.74146 R29 2.53896 -0.00000 0.00000 0.00000 0.00000 2.53896 R30 2.05640 -0.00000 0.00000 -0.00000 0.00000 2.05640 R31 2.51025 0.00000 0.00000 0.00000 0.00000 2.51026 R32 2.79126 -0.00000 0.00000 -0.00000 0.00000 2.79126 R33 2.05006 -0.00000 0.00000 0.00000 0.00000 2.05006 R34 2.57958 0.00000 0.00000 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2.09413 0.00000 -0.00000 0.00000 0.00000 2.09413 A7 2.28238 -0.00000 -0.00000 -0.00000 -0.00000 2.28238 A8 1.95571 -0.00000 -0.00000 -0.00000 -0.00000 1.95571 A9 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 -0.00000 -0.00000 -0.00000 -0.00000 2.15801 A11 2.12562 -0.00000 -0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 0.00000 -0.00000 0.00000 -0.00000 1.92730 A13 2.21085 -0.00000 -0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 -0.00000 -0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 -0.00000 -0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 0.00000 -0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 -0.00000 -0.00000 0.00000 -0.00000 1.96963 A22 2.01142 -0.00000 -0.00000 -0.00000 -0.00000 2.01142 A23 2.00318 -0.00000 -0.00000 -0.00000 -0.00000 2.00318 A24 2.12862 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00004 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 0.000044 0.000004 NO Predicted change in Energy=-6.996418D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681371 5.296135 7.291141 2 9 0 -1.137531 7.905009 3.756138 3 9 0 3.818360 9.714340 3.895161 4 8 0 3.133400 5.687220 4.876695 5 1 0 3.391153 5.429055 3.965717 6 7 0 5.358893 7.366263 0.981250 7 7 0 4.540808 5.973089 2.545043 8 7 0 5.011682 7.104862 3.122680 9 7 0 2.004548 7.550153 8.468185 10 7 0 -0.402236 9.353915 15.460036 11 6 0 4.769146 6.181539 1.262314 12 6 0 5.489055 7.920798 2.171434 13 6 0 4.924411 7.275537 4.563121 14 6 0 3.515677 7.001726 5.052189 15 6 0 2.372612 8.051831 4.905975 16 6 0 1.032755 7.532434 4.538639 17 6 0 0.076643 8.366351 4.096375 18 6 0 0.271830 9.798990 4.214814 19 6 0 1.548645 10.216407 4.189291 20 6 0 2.585982 9.405630 4.365751 21 6 0 3.013395 7.630610 6.283466 22 6 0 2.262695 6.939591 7.351494 23 6 0 1.047640 5.496003 8.873044 24 6 0 1.313247 6.747719 9.348476 25 6 0 0.937736 7.291095 10.666803 26 6 0 0.270456 6.511200 11.617370 27 6 0 -0.076404 7.036777 12.849100 28 6 0 0.242488 8.363437 13.153811 29 6 0 0.909761 9.151776 12.213002 30 6 0 1.251848 8.616333 10.983086 31 6 0 -0.114384 8.912074 14.430058 32 1 0 4.500582 5.453285 0.510671 33 1 0 5.907924 8.892247 2.387984 34 1 0 0.829465 6.475474 4.642599 35 1 0 -0.577661 10.416226 4.500411 36 1 0 3.614109 8.436804 6.691003 37 1 0 0.524775 4.685889 9.358419 38 1 0 0.017873 5.479857 11.399592 39 1 0 -0.593097 6.425005 13.579447 40 1 0 1.156661 10.180296 12.449797 41 1 0 1.768595 9.220217 10.247999 42 1 0 5.254251 8.281120 4.805016 43 1 0 5.585840 6.551677 5.046405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220026 0.000000 3 F 5.968244 5.277675 0.000000 4 O 2.844448 4.941162 4.201224 0.000000 5 H 3.741586 5.165582 4.307105 0.981309 0.000000 6 N 7.591068 7.084756 4.046923 4.790250 4.065933 7 N 5.582122 6.119035 4.042488 2.738452 1.906827 8 N 5.633696 6.233323 2.971553 2.934999 2.478942 9 N 2.563294 5.674678 5.374585 4.200431 5.166619 10 N 9.356167 11.816142 12.316236 11.745318 12.724532 11 C 6.831182 6.639152 4.507390 3.997971 3.126257 12 C 6.899182 6.813456 2.996541 4.225686 3.718794 13 C 4.677332 6.147731 2.759943 2.414291 2.473311 14 C 3.359557 4.914062 2.964558 1.380167 1.915521 15 C 3.709540 3.696591 2.424019 2.484158 2.966558 16 C 3.605275 2.336933 3.596439 2.816347 3.211617 17 C 4.712527 1.342690 3.982211 4.138889 4.430661 18 C 5.632610 2.404963 3.561912 5.053051 5.374807 19 C 5.817918 3.570116 2.343115 4.847423 5.134546 20 C 5.124858 4.060547 1.354810 3.793060 4.076944 21 C 2.870447 4.867531 3.270153 2.402118 3.218930 22 C 1.744284 5.041840 4.697400 2.907093 3.875387 23 C 1.715803 6.063086 7.088764 4.511958 5.438603 24 C 2.544649 6.214489 6.694406 4.943120 5.918671 25 C 3.990984 7.241609 7.747596 6.396773 7.375026 26 C 4.709917 8.107039 9.081863 7.369673 8.334122 27 C 6.083627 9.195747 10.124798 8.699619 9.670740 28 C 6.771235 9.509514 10.016705 9.166796 10.146219 29 C 6.299688 8.790016 8.829660 8.412438 9.382626 30 C 4.983840 7.644860 7.617826 7.029078 7.998677 31 C 8.201456 10.770031 11.273604 10.593135 11.572495 32 H 7.344890 6.952145 5.484231 4.581056 3.628878 33 H 7.405182 7.244647 2.704385 4.915676 4.562573 34 H 3.021814 2.588137 4.470169 2.446275 2.848756 35 H 6.253538 2.678360 4.492657 6.023044 6.396034 36 H 3.736233 5.610197 3.080673 3.329114 4.064904 37 H 2.446171 6.671697 8.122820 5.281424 6.152208 38 H 4.436254 8.101772 9.417591 7.231714 8.163584 39 H 6.781618 9.949081 11.138495 9.495735 10.454184 40 H 7.123348 9.274694 8.971262 9.024805 9.977318 41 H 4.914167 7.233228 6.693597 6.572341 7.514830 42 H 5.277918 6.488179 2.223452 3.351338 3.508537 43 H 4.675478 6.978539 3.801551 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633502 6.149436 0.000000 10 N 15.709125 14.235895 13.659397 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439640 12 C 1.319465 2.198255 1.341084 7.206125 14.606440 13 C 3.609266 2.432315 1.453140 4.883701 12.305917 14 C 4.483623 2.897372 2.443701 3.775356 11.366887 15 C 4.979090 3.820502 3.322888 3.616143 10.990151 16 C 5.603400 4.325785 4.244952 4.047966 11.164852 17 C 6.213400 5.297462 5.185947 4.847238 11.416540 18 C 6.500177 5.970747 5.560331 5.113780 11.274195 19 C 5.738714 5.446314 4.776191 5.062183 11.470812 20 C 4.827307 4.349558 3.566900 4.539914 11.489791 21 C 5.803855 4.365337 3.776259 2.407746 9.942120 22 C 7.095668 5.406098 5.046496 1.298624 8.870134 23 C 9.185052 7.243854 7.167199 2.301982 7.770077 24 C 9.314521 7.569933 7.250276 1.377211 6.861947 25 C 10.647169 8.982329 8.575868 2.457462 5.387564 26 C 11.821605 10.041542 9.746354 3.742174 4.826969 27 C 13.057445 11.341237 10.977089 4.877123 3.506036 28 C 13.241721 11.693385 11.178229 5.071625 2.591407 29 C 12.212087 10.805460 10.180843 4.217512 3.507910 30 C 10.884264 9.434222 8.843465 2.833376 4.829401 31 C 14.601942 13.098168 12.545890 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130206 7.348905 14.522735 34 H 5.891918 4.292575 4.494132 4.143774 11.261415 35 H 7.545160 7.054336 6.641087 5.534023 11.012387 36 H 6.065608 4.910971 4.057118 2.556406 9.688554 37 H 10.036436 8.012958 8.054080 3.344586 7.738188 38 H 11.858619 9.955061 9.802348 4.101969 5.627791 39 H 13.965196 12.178639 11.883590 5.842835 3.485909 40 H 12.534157 11.280833 10.550574 4.846628 3.489213 41 H 10.109402 8.807072 8.109409 2.452045 5.647630 42 H 3.933077 3.308094 2.067046 4.951129 12.110995 43 H 4.152173 2.771942 2.082400 5.052839 12.335044 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745275 4.148145 2.689212 1.559068 0.000000 16 C 5.149742 5.060939 3.900203 2.590422 1.483215 17 C 5.901262 5.761781 4.990850 3.821352 2.454761 18 C 6.482982 5.909522 5.304305 4.364450 2.818431 19 C 5.934558 4.986823 4.492690 3.866262 2.424448 20 C 4.979185 3.930342 3.169306 2.667261 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576550 22 C 6.628353 6.181035 3.869447 2.619281 2.688815 23 C 8.499575 8.397463 6.063954 4.791382 4.901576 24 C 8.811913 8.385906 6.018199 4.834594 4.749608 25 C 10.215441 9.658278 7.290319 6.184933 5.985376 26 C 11.294869 10.883310 8.485631 7.339869 7.199682 27 C 12.588264 12.073457 9.681043 8.584643 8.373843 28 C 12.909648 12.179286 9.843977 8.843319 8.524161 29 C 11.984771 11.104879 8.840722 7.917749 7.532758 30 C 10.620405 9.802189 7.516741 6.550375 6.205324 31 C 14.307136 13.514992 11.199292 10.235780 9.880957 32 H 1.080485 3.134299 4.463472 4.898274 5.531672 33 H 3.148315 1.079842 2.883101 4.049062 4.420974 34 H 5.199405 5.468766 4.173129 2.767750 2.221615 35 H 7.550244 6.961059 6.335666 5.358981 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262752 9.314584 7.004139 5.731685 5.879483 38 H 11.217457 11.002314 8.604412 7.405420 7.370679 39 H 13.435947 13.014328 10.604736 9.483077 9.309732 40 H 12.417725 11.380673 9.210496 8.390046 7.932096 41 H 9.948839 8.986724 6.786663 5.913581 5.501561 42 H 4.146601 2.668468 1.085590 2.172690 2.892509 43 H 3.888873 3.185800 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061696 3.635576 2.647831 22 C 3.126719 4.172561 4.688120 4.609439 3.885940 23 C 4.788982 5.656704 6.388794 6.668641 6.161767 24 C 4.881494 5.633269 6.062119 6.221287 5.788946 25 C 6.133651 6.713283 6.954217 7.133641 6.847717 26 C 7.192527 7.748839 8.099839 8.398731 8.144038 27 C 8.398790 8.854455 9.072044 9.367130 9.201466 28 C 8.691161 9.058954 9.053581 9.246738 9.154678 29 C 7.844313 8.196987 8.049649 8.119209 8.028294 30 C 6.538634 6.990735 6.940361 6.985984 6.796471 31 C 10.052835 10.349845 10.260945 10.456589 10.431963 32 H 5.707294 6.396442 7.105503 6.703246 5.843660 33 H 5.499244 6.099098 5.993751 4.899124 3.900054 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387564 4.376973 3.700229 2.720747 37 H 5.620600 6.437059 7.257028 7.639033 7.172953 38 H 7.232962 7.853170 8.386921 8.761656 8.454691 39 H 9.252351 9.702887 9.991408 10.350692 10.192294 40 H 8.343438 8.616060 8.291156 8.269881 8.245900 41 H 5.998905 6.436945 6.242964 6.143998 5.941661 42 H 4.295639 5.226572 5.241830 4.225632 2.928674 43 H 4.685114 5.877656 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472914 5.509850 4.953686 3.761356 2.419432 30 C 5.114794 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625726 5.704826 4.230439 32 H 6.346466 7.349429 9.047315 9.483747 10.918719 33 H 5.014460 6.460418 8.787084 8.611534 9.788018 34 H 2.965861 3.099624 4.347831 4.738506 6.080131 35 H 4.882072 5.318204 6.780128 6.366884 7.077236 36 H 1.084846 2.122314 4.471731 3.899889 4.927738 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306634 4.853570 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926182 6.141512 5.894714 4.628747 3.402129 41 H 4.449033 3.719560 4.034855 2.670156 2.141784 42 H 2.762320 4.151344 6.480841 6.206920 7.346631 43 H 3.051539 4.062906 6.029334 6.066407 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931970 13.254926 13.654645 12.787391 11.411862 33 H 11.073933 12.193847 12.177021 11.026331 9.779108 34 H 6.997228 8.275404 8.737830 8.029946 6.705479 35 H 8.162085 9.020673 8.931289 7.955836 6.972216 36 H 6.257560 7.314514 7.289794 6.190085 4.902498 37 H 2.915355 4.251228 5.292357 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624325 9.729931 9.737911 8.631969 7.368863 43 H 8.451776 9.652894 9.877444 8.943508 7.634819 31 32 33 34 35 31 C 0.000000 32 H 15.066866 0.000000 33 H 13.464031 4.163096 0.000000 34 H 10.130262 5.620925 6.059276 0.000000 35 H 10.053606 8.144775 6.989111 4.186854 0.000000 36 H 8.603517 6.919806 4.897447 3.974546 5.127157 37 H 6.632547 9.730292 9.760057 5.053158 7.592916 38 H 4.580538 11.775567 11.293635 6.878000 8.504182 39 H 2.671745 14.059968 13.175713 9.049502 9.917610 40 H 2.673083 13.269106 11.201503 8.647838 8.139796 41 H 4.596757 10.792084 8.889401 6.311584 6.322193 42 H 11.039101 5.196736 2.577365 4.781785 6.217930 43 H 11.230180 4.791360 3.556574 4.774093 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543325 0.000000 38 H 6.621726 2.248048 0.000000 39 H 8.318568 4.700131 2.453234 0.000000 40 H 6.499425 6.335961 4.949131 4.294179 0.000000 41 H 4.083121 4.785245 4.287364 4.948671 2.478736 42 H 2.504246 7.485126 8.874410 10.706413 8.879177 43 H 3.185299 6.905723 8.515517 10.536038 9.359205 41 42 43 41 H 0.000000 42 H 6.531291 0.000000 43 H 6.982051 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185737 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571900313 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000025 -0.000020 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. B after Tr= -0.000045 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2342. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2412 1997. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2342. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1174 221. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000810 0.000000114 -0.000000266 2 9 0.000000384 0.000001430 -0.000000236 3 9 0.000001036 -0.000000250 0.000000311 4 8 -0.000000438 -0.000000140 -0.000000114 5 1 -0.000000499 -0.000000111 -0.000000132 6 7 0.000000388 -0.000000484 0.000000286 7 7 -0.000000168 -0.000000389 0.000000036 8 7 0.000000106 -0.000000532 0.000000228 9 7 -0.000000199 -0.000000057 -0.000000026 10 7 -0.000000113 0.000000038 0.000000001 11 6 -0.000000014 -0.000000324 0.000000051 12 6 0.000000510 -0.000000665 0.000000250 13 6 0.000000104 -0.000000721 0.000000179 14 6 -0.000000065 -0.000000300 0.000000063 15 6 0.000000340 0.000000092 0.000000077 16 6 0.000000196 0.000000613 -0.000000076 17 6 0.000000465 0.000000960 -0.000000108 18 6 0.000000994 0.000000935 0.000000079 19 6 0.000001071 0.000000453 0.000000204 20 6 0.000000709 0.000000099 0.000000223 21 6 0.000000065 -0.000000196 0.000000018 22 6 -0.000000258 -0.000000093 -0.000000055 23 6 -0.000000798 0.000000155 -0.000000282 24 6 -0.000000490 0.000000041 -0.000000154 25 6 -0.000000390 0.000000025 -0.000000121 26 6 -0.000000769 0.000000189 -0.000000279 27 6 -0.000000619 0.000000117 -0.000000219 28 6 -0.000000240 0.000000030 -0.000000099 29 6 0.000000055 -0.000000068 -0.000000001 30 6 0.000000051 -0.000000100 0.000000049 31 6 -0.000000168 0.000000029 -0.000000053 32 1 -0.000000195 -0.000000165 -0.000000014 33 1 0.000000791 -0.000000809 0.000000439 34 1 -0.000000194 0.000000692 -0.000000233 35 1 0.000001151 0.000001137 0.000000054 36 1 0.000000279 -0.000000441 0.000000216 37 1 -0.000001148 0.000000313 -0.000000404 38 1 -0.000001044 0.000000275 -0.000000365 39 1 -0.000000899 0.000000262 -0.000000316 40 1 0.000000384 -0.000000188 0.000000164 41 1 0.000000235 -0.000000182 0.000000112 42 1 0.000000386 -0.000000829 0.000000318 43 1 -0.000000183 -0.000000961 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001430 RMS 0.000000454 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 0.000000049 Search for a local minimum. Step number 177 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 1.96D-11 DEPred=-7.00D-12 R=-2.79D+00 Trust test=-2.79D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-5.77996262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 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0.00000 0.00000 0.00000 2.09413 A7 2.28238 0.00000 0.00000 -0.00000 -0.00000 2.28237 A8 1.95571 -0.00000 0.00000 -0.00000 -0.00000 1.95571 A9 1.99955 -0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A11 2.12562 0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 -0.00000 0.00000 0.00000 0.00000 1.92730 A13 2.21085 0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 -0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 -0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A19 1.87549 0.00000 0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 -0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A22 2.01142 0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 0.00000 0.00000 0.00000 0.00000 2.00318 A24 2.12862 -0.00000 0.00000 0.00000 0.00000 2.12862 A25 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0.00000 0.00000 -0.00000 -0.00000 3.14116 D97 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13839 0.00000 0.00000 -0.00001 -0.00001 3.13839 D100 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D101 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D103 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D104 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D105 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.601267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681369 5.296132 7.291140 2 9 0 -1.137525 7.905060 3.756143 3 9 0 3.818387 9.714334 3.895172 4 8 0 3.133380 5.687217 4.876689 5 1 0 3.391126 5.429055 3.965707 6 7 0 5.358895 7.366252 0.981250 7 7 0 4.540785 5.973084 2.545035 8 7 0 5.011678 7.104845 3.122678 9 7 0 2.004547 7.550150 8.468184 10 7 0 -0.402260 9.353918 15.460027 11 6 0 4.769128 6.181537 1.262307 12 6 0 5.489067 7.920778 2.171437 13 6 0 4.924410 7.275514 4.563120 14 6 0 3.515672 7.001719 5.052187 15 6 0 2.372620 8.051839 4.905981 16 6 0 1.032756 7.532458 4.538643 17 6 0 0.076655 8.366388 4.096381 18 6 0 0.271858 9.799024 4.214821 19 6 0 1.548678 10.216426 4.189300 20 6 0 2.586006 9.405636 4.365759 21 6 0 3.013399 7.630603 6.283468 22 6 0 2.262693 6.939587 7.351494 23 6 0 1.047641 5.495998 8.873045 24 6 0 1.313247 6.747715 9.348476 25 6 0 0.937735 7.291091 10.666802 26 6 0 0.270532 6.511170 11.617401 27 6 0 -0.076334 7.036748 12.849129 28 6 0 0.242476 8.363436 13.153806 29 6 0 0.909674 9.151801 12.212966 30 6 0 1.251768 8.616356 10.983052 31 6 0 -0.114402 8.912074 14.430051 32 1 0 4.500552 5.453292 0.510660 33 1 0 5.907952 8.892219 2.387992 34 1 0 0.829453 6.475501 4.642603 35 1 0 -0.577626 10.416270 4.500418 36 1 0 3.614123 8.436788 6.691007 37 1 0 0.524770 4.685887 9.358418 38 1 0 0.018019 5.479803 11.399652 39 1 0 -0.592967 6.424955 13.579502 40 1 0 1.156512 10.180342 12.449735 41 1 0 1.768459 9.220260 10.247942 42 1 0 5.254262 8.281092 4.805020 43 1 0 5.585830 6.551643 5.046401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220046 0.000000 3 F 5.968246 5.277676 0.000000 4 O 2.844443 4.941161 4.201224 0.000000 5 H 3.741583 5.165578 4.307104 0.981310 0.000000 6 N 7.591067 7.084759 4.046924 4.790252 4.065935 7 N 5.582118 6.119029 4.042485 2.738452 1.906828 8 N 5.633691 6.233323 2.971553 2.935000 2.478943 9 N 2.563294 5.674672 5.374583 4.200431 5.166618 10 N 9.356167 11.816121 12.316234 11.745318 12.724532 11 C 6.831181 6.639149 4.507388 3.997972 3.126259 12 C 6.899180 6.813461 2.996544 4.225688 3.718796 13 C 4.677324 6.147731 2.759943 2.414291 2.473312 14 C 3.359554 4.914062 2.964558 1.380167 1.915521 15 C 3.709546 3.696591 2.424019 2.484159 2.966558 16 C 3.605287 2.336933 3.596440 2.816347 3.211615 17 C 4.712544 1.342690 3.982211 4.138889 4.430657 18 C 5.632628 2.404962 3.561912 5.053051 5.374804 19 C 5.817931 3.570116 2.343115 4.847424 5.134543 20 C 5.124866 4.060547 1.354810 3.793060 4.076942 21 C 2.870447 4.867532 3.270152 2.402118 3.218929 22 C 1.744284 5.041842 4.697400 2.907092 3.875386 23 C 1.715803 6.063102 7.088766 4.511954 5.438600 24 C 2.544649 6.214492 6.694406 4.943118 5.918669 25 C 3.990983 7.241607 7.747596 6.396771 7.375024 26 C 4.709917 8.107091 9.081870 7.369668 8.334117 27 C 6.083626 9.195787 10.124804 8.699615 9.670736 28 C 6.771235 9.509499 10.016704 9.166795 10.146218 29 C 6.299687 8.789951 8.829651 8.412441 9.382628 30 C 4.983840 7.644794 7.617817 7.029081 7.998679 31 C 8.201456 10.770012 11.273603 10.593135 11.572495 32 H 7.344890 6.952139 5.484228 4.581058 3.628879 33 H 7.405181 7.244657 2.704394 4.915679 4.562576 34 H 3.021825 2.588136 4.470170 2.446277 2.848756 35 H 6.253559 2.678359 4.492657 6.023046 6.396032 36 H 3.736231 5.610198 3.080672 3.329115 4.064904 37 H 2.446172 6.671715 8.122822 5.281420 6.152205 38 H 4.436253 8.101875 9.417604 7.231704 8.163575 39 H 6.781617 9.949152 11.138505 9.495729 10.454179 40 H 7.123348 9.274592 8.971248 9.024810 9.977322 41 H 4.914168 7.233114 6.693578 6.572348 7.514835 42 H 5.277911 6.488180 2.223453 3.351337 3.508537 43 H 4.675465 6.978538 3.801552 2.605867 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633501 6.149437 0.000000 10 N 15.709128 14.235897 13.659401 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439641 12 C 1.319465 2.198255 1.341084 7.206127 14.606445 13 C 3.609266 2.432316 1.453140 4.883703 12.305923 14 C 4.483624 2.897371 2.443701 3.775356 11.366889 15 C 4.979094 3.820501 3.322889 3.616139 10.990144 16 C 5.603405 4.325782 4.244954 4.047960 11.164838 17 C 6.213403 5.297456 5.185947 4.847234 11.416525 18 C 6.500178 5.970741 5.560330 5.113779 11.274183 19 C 5.738713 5.446308 4.776190 5.062183 11.470805 20 C 4.827308 4.349554 3.566900 4.539913 11.489786 21 C 5.803856 4.365336 3.776259 2.407746 9.942121 22 C 7.095669 5.406097 5.046495 1.298624 8.870134 23 C 9.185052 7.243851 7.167196 2.301982 7.770077 24 C 9.314522 7.569931 7.250275 1.377211 6.861947 25 C 10.647170 8.982328 8.575868 2.457462 5.387564 26 C 11.821604 10.041535 9.746345 3.742173 4.826970 27 C 13.057444 11.341231 10.977083 4.877123 3.506037 28 C 13.241723 11.693386 11.178232 5.071625 2.591408 29 C 12.212092 10.805466 10.180854 4.217513 3.507910 30 C 10.884268 9.434228 8.843476 2.833378 4.829401 31 C 14.601944 13.098169 12.545894 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348908 14.522742 34 H 5.891926 4.292575 4.494136 4.143765 11.261397 35 H 7.545160 7.054329 6.641086 5.534024 11.012373 36 H 6.065608 4.910970 4.057118 2.556408 9.688559 37 H 10.036436 8.012954 8.054076 3.344586 7.738186 38 H 11.858615 9.955048 9.802331 4.101967 5.627792 39 H 13.965194 12.178631 11.883579 5.842834 3.485910 40 H 12.534164 11.280843 10.550591 4.846630 3.489212 41 H 10.109409 8.807083 8.109429 2.452048 5.647629 42 H 3.933077 3.308093 2.067046 4.951131 12.111002 43 H 4.152172 2.771945 2.082400 5.052841 12.335054 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610772 1.516144 0.000000 15 C 4.745275 4.148150 2.689213 1.559070 0.000000 16 C 5.149742 5.060945 3.900204 2.590422 1.483215 17 C 5.901259 5.761786 4.990850 3.821352 2.454761 18 C 6.482977 5.909526 5.304305 4.364451 2.818432 19 C 5.934553 4.986826 4.492691 3.866263 2.424448 20 C 4.979182 3.930346 3.169307 2.667262 1.473140 21 C 5.513115 4.808526 2.595698 1.470995 1.576549 22 C 6.628352 6.181036 3.869446 2.619280 2.688814 23 C 8.499574 8.397462 6.063948 4.791380 4.901580 24 C 8.811912 8.385907 6.018197 4.834593 4.749608 25 C 10.215440 9.658279 7.290319 6.184933 5.985374 26 C 11.294867 10.883306 8.485617 7.339864 7.199695 27 C 12.588262 12.073454 9.681033 8.584639 8.373852 28 C 12.909648 12.179289 9.843981 8.843320 8.524156 29 C 11.984773 11.104888 8.840741 7.917754 7.532739 30 C 10.620407 9.802198 7.516760 6.550379 6.205303 31 C 14.307137 13.514997 11.199298 10.235781 9.880951 32 H 1.080485 3.134299 4.463472 4.898274 5.531671 33 H 3.148314 1.079842 2.883101 4.049065 4.420982 34 H 5.199409 5.468774 4.173130 2.767750 2.221615 35 H 7.550239 6.961062 6.335667 5.358983 3.802494 36 H 5.990908 4.920182 2.755597 2.180561 2.208129 37 H 9.262751 9.314582 7.004133 5.731683 5.879487 38 H 11.217452 11.002303 8.604384 7.405411 7.370704 39 H 13.435944 13.014321 10.604717 9.483072 9.309749 40 H 12.417729 11.380688 9.210525 8.390053 7.932066 41 H 9.948843 8.986740 6.786697 5.913590 5.501524 42 H 4.146601 2.668467 1.085590 2.172690 2.892510 43 H 3.888875 3.185798 1.093172 2.118526 3.548947 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450716 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061698 3.635578 2.647831 22 C 3.126719 4.172564 4.688125 4.609443 3.885941 23 C 4.788990 5.656719 6.388811 6.668654 6.161774 24 C 4.881494 5.633273 6.062127 6.221293 5.788948 25 C 6.133647 6.713283 6.954220 7.133644 6.847718 26 C 7.192554 7.748882 8.099887 8.398766 8.144057 27 C 8.398809 8.854488 9.072082 9.367159 9.201481 28 C 8.691150 9.058944 9.053575 9.246735 9.154675 29 C 7.844274 8.196935 8.049598 8.119173 8.028273 30 C 6.538593 6.990681 6.940308 6.985947 6.796449 31 C 10.052823 10.349832 10.260935 10.456584 10.431959 32 H 5.707293 6.396436 7.105494 6.703238 5.843655 33 H 5.499253 6.099108 5.993760 4.899133 3.900062 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387565 4.376976 3.700231 2.720747 37 H 5.620609 6.437074 7.257046 7.639046 7.172960 38 H 7.233016 7.853253 8.387007 8.761717 8.454724 39 H 9.252387 9.702945 9.991471 10.350738 10.192319 40 H 8.343379 8.615976 8.291069 8.269818 8.245865 41 H 5.998835 6.436847 6.242862 6.143923 5.941617 42 H 4.295640 5.226573 5.241832 4.225634 2.928676 43 H 4.685114 5.877656 6.282937 5.519406 4.196128 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101418 4.727601 3.027534 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777439 2.419830 28 C 7.444233 6.306778 5.214921 4.270555 2.796157 29 C 6.472916 5.509851 4.953685 3.761356 2.419432 30 C 5.114797 4.125741 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704826 4.230439 32 H 6.346465 7.349428 9.047315 9.483746 10.918718 33 H 5.014463 6.460421 8.787084 8.611535 9.788021 34 H 2.965859 3.099620 4.347835 4.738501 6.080122 35 H 4.882075 5.318211 6.780149 6.366895 7.077242 36 H 1.084846 2.122314 4.471730 3.899890 4.927740 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306630 4.853567 2.728393 2.737250 2.159562 39 H 8.227489 6.870787 5.070038 4.651817 3.402507 40 H 6.926186 6.141514 5.894713 4.628747 3.402129 41 H 4.449038 3.719563 4.034854 2.670157 2.141784 42 H 2.762320 4.151343 6.480836 6.206919 7.346632 43 H 3.051539 4.062904 6.029324 6.066404 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418753 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434283 2.453908 3.719633 32 H 11.931969 13.254925 13.654644 12.787389 11.411861 33 H 11.073929 12.193844 12.177027 11.026344 9.779121 34 H 6.997248 8.275417 8.737815 8.029907 6.705438 35 H 8.162145 9.020722 8.931282 7.955773 6.972152 36 H 6.257553 7.314510 7.289798 6.190098 4.902511 37 H 2.915356 4.251228 5.292355 5.314224 4.314689 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400153 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624311 9.729920 9.737916 8.631989 7.368884 43 H 8.451750 9.652875 9.877451 8.943540 7.634851 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464038 4.163096 0.000000 34 H 10.130246 5.620928 6.059286 0.000000 35 H 10.053595 8.144766 6.989120 4.186854 0.000000 36 H 8.603522 6.919805 4.897449 3.974543 5.127161 37 H 6.632545 9.730291 9.760057 5.053163 7.592939 38 H 4.580539 11.775566 11.293622 6.878048 8.504288 39 H 2.671745 14.059967 13.175706 9.049530 9.917690 40 H 2.673083 13.269104 11.201523 8.647781 8.139688 41 H 4.596758 10.792082 8.889422 6.311518 6.322070 42 H 11.039108 5.196735 2.577365 4.781786 6.217932 43 H 11.230190 4.791362 3.556571 4.774094 7.295315 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621712 2.248052 0.000000 39 H 8.318560 4.700132 2.453234 0.000000 40 H 6.499444 6.335958 4.949132 4.294180 0.000000 41 H 4.083147 4.785243 4.287364 4.948672 2.478736 42 H 2.504246 7.485120 8.874381 10.706393 8.879211 43 H 3.185299 6.905712 8.515466 10.536004 9.359256 41 42 43 41 H 0.000000 42 H 6.531329 0.000000 43 H 6.982110 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3570919298 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000049 0.000040 -0.000026 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2257 2136. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 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 -0.000000804 0.000000058 -0.000000161 2 9 0.000000422 0.000001427 -0.000000236 3 9 0.000001107 -0.000000340 0.000000305 4 8 -0.000000436 -0.000000177 -0.000000453 5 1 -0.000000534 -0.000000079 0.000000094 6 7 0.000000478 -0.000000496 0.000000230 7 7 -0.000000199 -0.000000359 -0.000000090 8 7 0.000000237 -0.000000463 0.000000405 9 7 -0.000000090 -0.000000128 -0.000000075 10 7 -0.000000147 0.000000054 0.000000136 11 6 -0.000000135 -0.000000517 0.000000121 12 6 0.000000405 -0.000000604 0.000000247 13 6 0.000000043 -0.000000698 0.000000076 14 6 -0.000000131 0.000000053 0.000000137 15 6 0.000000506 -0.000000112 -0.000000134 16 6 0.000000155 0.000000709 -0.000000088 17 6 0.000000328 0.000000782 -0.000000080 18 6 0.000001039 0.000000995 0.000000087 19 6 0.000001144 0.000000553 0.000000182 20 6 0.000000675 0.000000039 0.000000307 21 6 0.000000037 -0.000000235 0.000000164 22 6 -0.000000201 0.000000033 -0.000000048 23 6 -0.000000874 0.000000180 -0.000000402 24 6 -0.000000503 0.000000030 -0.000000076 25 6 -0.000000386 0.000000054 -0.000000124 26 6 -0.000000748 0.000000187 -0.000000326 27 6 -0.000000692 0.000000348 -0.000000088 28 6 -0.000000286 -0.000000018 -0.000000001 29 6 0.000000065 -0.000000082 0.000000206 30 6 0.000000024 -0.000000167 0.000000055 31 6 -0.000000059 -0.000000058 -0.000000468 32 1 -0.000000196 -0.000000156 -0.000000024 33 1 0.000000806 -0.000000753 0.000000500 34 1 -0.000000173 0.000000620 -0.000000236 35 1 0.000001123 0.000001124 0.000000058 36 1 0.000000305 -0.000000481 0.000000200 37 1 -0.000001190 0.000000307 -0.000000390 38 1 -0.000001092 0.000000275 -0.000000389 39 1 -0.000000913 0.000000290 -0.000000368 40 1 0.000000411 -0.000000254 0.000000160 41 1 0.000000287 -0.000000188 0.000000100 42 1 0.000000386 -0.000000781 0.000000333 43 1 -0.000000195 -0.000000975 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001427 RMS 0.000000466 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 0.000000068 Search for a local minimum. Step number 178 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= -3.14D-11 DEPred=-2.60D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-4.61579966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 -0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R20 2.06580 -0.00000 0.00000 -0.00000 -0.00000 2.06580 R21 2.94621 -0.00000 0.00000 -0.00000 -0.00000 2.94621 R22 2.77978 0.00000 0.00000 0.00000 0.00000 2.77978 R23 2.80287 -0.00000 0.00000 0.00000 0.00000 2.80287 R24 2.78383 -0.00000 0.00000 -0.00000 -0.00000 2.78383 R25 2.97925 0.00000 0.00000 0.00000 0.00000 2.97925 R26 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74146 0.00000 0.00000 0.00000 0.00000 2.74146 R29 2.53896 0.00000 0.00000 -0.00000 -0.00000 2.53896 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51026 0.00000 0.00000 -0.00000 -0.00000 2.51026 R32 2.79126 0.00000 0.00000 -0.00000 -0.00000 2.79126 R33 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R34 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78647 0.00000 0.00000 0.00000 0.00000 2.78647 R37 2.64364 -0.00000 0.00000 -0.00000 -0.00000 2.64364 R38 2.64221 -0.00000 0.00000 -0.00000 -0.00000 2.64221 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R41 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R44 2.71040 -0.00000 0.00000 -0.00000 -0.00000 2.71040 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R47 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A1 1.55224 0.00000 0.00000 0.00000 0.00000 1.55224 A2 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A3 1.79634 0.00000 0.00000 0.00000 0.00000 1.79634 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.90655 -0.00000 0.00000 -0.00000 -0.00000 1.90655 A6 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A7 2.28237 0.00000 0.00000 0.00000 0.00000 2.28238 A8 1.95571 0.00000 0.00000 0.00000 0.00000 1.95571 A9 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A10 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A11 2.12562 0.00000 0.00000 0.00000 0.00000 2.12562 A12 1.92730 -0.00000 0.00000 0.00000 0.00000 1.92730 A13 2.21085 0.00000 0.00000 0.00000 0.00000 2.21085 A14 2.14501 -0.00000 0.00000 -0.00000 -0.00000 2.14501 A15 1.93301 -0.00000 0.00000 -0.00000 -0.00000 1.93301 A16 1.88749 0.00000 0.00000 0.00000 0.00000 1.88749 A17 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A18 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A19 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A20 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A21 1.96963 0.00000 0.00000 -0.00000 -0.00000 1.96963 A22 2.01142 -0.00000 0.00000 -0.00000 -0.00000 2.01142 A23 2.00318 0.00000 0.00000 0.00000 0.00000 2.00318 A24 2.12862 -0.00000 0.00000 -0.00000 -0.00000 2.12862 A25 2.10606 -0.00000 0.00000 0.00000 0.00000 2.10606 A26 2.03719 0.00000 0.00000 0.00000 0.00000 2.03719 A27 2.14979 -0.00000 0.00000 0.00000 0.00000 2.14979 A28 1.94103 0.00000 0.00000 -0.00000 -0.00000 1.94103 A29 2.08288 0.00000 0.00000 -0.00000 -0.00000 2.08288 A30 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A31 2.10252 -0.00000 0.00000 0.00000 0.00000 2.10252 A32 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A33 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A34 2.11024 0.00000 0.00000 0.00000 0.00000 2.11024 A35 2.07335 0.00000 0.00000 0.00000 0.00000 2.07335 A36 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A37 2.01875 0.00000 0.00000 0.00000 0.00000 2.01875 A38 2.06751 -0.00000 0.00000 -0.00000 -0.00000 2.06751 A39 2.17806 0.00000 0.00000 0.00000 0.00000 2.17806 A40 2.15312 -0.00000 0.00000 -0.00000 -0.00000 2.15312 A41 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05842 A42 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A43 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A44 2.18801 0.00000 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2.07369 0.00000 0.00000 -0.00000 -0.00000 2.07369 A64 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A65 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A66 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A67 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A68 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A69 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A70 2.09215 -0.00000 0.00000 -0.00000 -0.00000 2.09215 A71 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A72 2.09997 0.00000 0.00000 0.00000 0.00000 2.09997 A73 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A74 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A75 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A76 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14094 A77 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.01125 0.00000 0.00000 0.00000 0.00000 0.01125 D2 3.12924 0.00000 0.00000 0.00000 0.00000 3.12924 D3 -0.01016 -0.00000 0.00000 -0.00000 -0.00000 -0.01016 D4 3.13615 -0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 -0.19970 D60 -2.55695 -0.00000 0.00000 0.00000 0.00000 -2.55695 D61 2.31914 -0.00000 0.00000 -0.00000 -0.00000 2.31914 D62 -0.03810 0.00000 0.00000 -0.00000 -0.00000 -0.03811 D63 3.13673 -0.00000 0.00000 -0.00000 -0.00000 3.13673 D64 -0.20040 0.00000 0.00000 0.00000 0.00000 -0.20039 D65 -0.01837 0.00000 0.00000 0.00000 0.00000 -0.01837 D66 2.92769 0.00000 0.00000 0.00000 0.00000 2.92770 D67 -2.83343 0.00000 0.00000 0.00000 0.00000 -2.83342 D68 0.50559 0.00000 0.00000 0.00000 0.00000 0.50560 D69 0.49955 -0.00000 0.00000 0.00000 0.00000 0.49955 D70 -2.44461 -0.00000 0.00000 0.00000 0.00000 -2.44461 D71 -0.27234 -0.00000 0.00000 -0.00000 -0.00000 -0.27234 D72 2.65769 -0.00000 0.00000 -0.00000 -0.00000 2.65769 D73 2.73577 -0.00000 0.00000 -0.00000 -0.00000 2.73577 D74 -0.24569 0.00000 0.00000 -0.00000 -0.00000 -0.24569 D75 -0.11879 -0.00000 0.00000 -0.00001 -0.00001 -0.11880 D76 2.99785 0.00000 0.00000 -0.00001 -0.00001 2.99784 D77 1.21497 -0.00000 0.00000 -0.00001 -0.00001 1.21496 D78 -1.95158 -0.00000 0.00000 -0.00001 -0.00001 -1.95158 D79 -2.71208 -0.00000 0.00000 -0.00001 -0.00001 -2.71209 D80 0.40456 -0.00000 0.00000 -0.00001 -0.00001 0.40456 D81 0.00756 0.00000 0.00000 0.00000 0.00000 0.00756 D82 -3.13545 0.00000 0.00000 0.00000 0.00000 -3.13545 D83 -3.13924 0.00000 0.00000 -0.00001 -0.00001 -3.13925 D84 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D85 -3.10780 -0.00000 0.00000 -0.00005 -0.00005 -3.10786 D86 0.03391 -0.00000 0.00000 -0.00005 -0.00005 0.03386 D87 0.03528 -0.00000 0.00000 -0.00006 -0.00006 0.03522 D88 -3.10620 -0.00000 0.00000 -0.00006 -0.00006 -3.10625 D89 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D90 0.00380 -0.00000 0.00000 -0.00001 -0.00001 0.00379 D91 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00141 D92 -3.13791 -0.00000 0.00000 -0.00001 -0.00001 -3.13792 D93 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D94 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D95 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D96 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D97 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00097 D98 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13839 0.00000 0.00000 0.00001 0.00001 3.13839 D100 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D101 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D102 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D103 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D104 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D105 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D106 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.616411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681372 5.296133 7.291141 2 9 0 -1.137529 7.905026 3.756140 3 9 0 3.818368 9.714338 3.895162 4 8 0 3.133396 5.687220 4.876692 5 1 0 3.391149 5.429056 3.965714 6 7 0 5.358890 7.366258 0.981250 7 7 0 4.540807 5.973084 2.545044 8 7 0 5.011681 7.104858 3.122680 9 7 0 2.004547 7.550153 8.468184 10 7 0 -0.402243 9.353915 15.460034 11 6 0 4.769144 6.181534 1.262314 12 6 0 5.489053 7.920794 2.171433 13 6 0 4.924411 7.275532 4.563121 14 6 0 3.515676 7.001725 5.052188 15 6 0 2.372615 8.051833 4.905976 16 6 0 1.032755 7.532442 4.538639 17 6 0 0.076646 8.366363 4.096378 18 6 0 0.271839 9.799001 4.214819 19 6 0 1.548656 10.216413 4.189294 20 6 0 2.585990 9.405631 4.365753 21 6 0 3.013395 7.630609 6.283466 22 6 0 2.262694 6.939590 7.351494 23 6 0 1.047642 5.496000 8.873045 24 6 0 1.313247 6.747717 9.348476 25 6 0 0.937735 7.291093 10.666802 26 6 0 0.270474 6.511193 11.617377 27 6 0 -0.076387 7.036769 12.849107 28 6 0 0.242484 8.363437 13.153809 29 6 0 0.909739 9.151782 12.212992 30 6 0 1.251828 8.616338 10.983077 31 6 0 -0.114388 8.912074 14.430055 32 1 0 4.500580 5.453279 0.510672 33 1 0 5.907920 8.892244 2.387982 34 1 0 0.829462 6.475482 4.642597 35 1 0 -0.577649 10.416240 4.500418 36 1 0 3.614111 8.436800 6.691004 37 1 0 0.524776 4.685888 9.358420 38 1 0 0.017908 5.479843 11.399606 39 1 0 -0.593065 6.424992 13.579460 40 1 0 1.156623 10.180307 12.449781 41 1 0 1.768561 9.220227 10.247984 42 1 0 5.254252 8.281115 4.805016 43 1 0 5.585838 6.551671 5.046404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220034 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844448 4.941163 4.201222 0.000000 5 H 3.741587 5.165585 4.307103 0.981309 0.000000 6 N 7.591066 7.084755 4.046921 4.790247 4.065929 7 N 5.582120 6.119040 4.042488 2.738450 1.906825 8 N 5.633694 6.233324 2.971550 2.934998 2.478940 9 N 2.563294 5.674675 5.374586 4.200432 5.166619 10 N 9.356166 11.816135 12.316238 11.745319 12.724533 11 C 6.831180 6.639155 4.507390 3.997968 3.126254 12 C 6.899180 6.813452 2.996536 4.225684 3.718790 13 C 4.677330 6.147731 2.759940 2.414291 2.473310 14 C 3.359557 4.914062 2.964557 1.380167 1.915521 15 C 3.709544 3.696591 2.424019 2.484158 2.966558 16 C 3.605281 2.336933 3.596439 2.816347 3.211619 17 C 4.712533 1.342690 3.982211 4.138890 4.430663 18 C 5.632616 2.404963 3.561912 5.053051 5.374809 19 C 5.817923 3.570116 2.343115 4.847423 5.134546 20 C 5.124862 4.060546 1.354811 3.793059 4.076943 21 C 2.870447 4.867531 3.270154 2.402118 3.218930 22 C 1.744284 5.041840 4.697402 2.907094 3.875388 23 C 1.715803 6.063092 7.088767 4.511958 5.438603 24 C 2.544649 6.214490 6.694408 4.943121 5.918672 25 C 3.990984 7.241608 7.747598 6.396773 7.375026 26 C 4.709918 8.107052 9.081867 7.369673 8.334122 27 C 6.083627 9.195756 10.124802 8.699620 9.670741 28 C 6.771235 9.509509 10.016708 9.166797 10.146220 29 C 6.299688 8.789998 8.829661 8.412440 9.382627 30 C 4.983840 7.644842 7.617826 7.029080 7.998678 31 C 8.201456 10.770024 11.273606 10.593136 11.572496 32 H 7.344888 6.952151 5.484232 4.581054 3.628875 33 H 7.405180 7.244640 2.704377 4.915673 4.562570 34 H 3.021821 2.588137 4.470168 2.446276 2.848758 35 H 6.253543 2.678360 4.492657 6.023044 6.396036 36 H 3.736232 5.610196 3.080675 3.329115 4.064904 37 H 2.446172 6.671705 8.122823 5.281424 6.152209 38 H 4.436254 8.101797 9.417597 7.231713 8.163584 39 H 6.781618 9.949098 11.138500 9.495735 10.454185 40 H 7.123348 9.274666 8.971261 9.024807 9.977319 41 H 4.914167 7.233198 6.693595 6.572343 7.514832 42 H 5.277917 6.488178 2.223449 3.351338 3.508536 43 H 4.675475 6.978540 3.801549 2.605869 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633502 6.149436 0.000000 10 N 15.709125 14.235895 13.659397 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206125 14.606441 13 C 3.609266 2.432315 1.453140 4.883702 12.305918 14 C 4.483622 2.897373 2.443700 3.775356 11.366888 15 C 4.979089 3.820504 3.322886 3.616143 10.990150 16 C 5.603399 4.325788 4.244952 4.047965 11.164849 17 C 6.213399 5.297466 5.185947 4.847235 11.416535 18 C 6.500177 5.970751 5.560331 5.113777 11.274190 19 C 5.738713 5.446317 4.776190 5.062181 11.470810 20 C 4.827306 4.349560 3.566899 4.539914 11.489790 21 C 5.803855 4.365338 3.776259 2.407746 9.942120 22 C 7.095667 5.406098 5.046495 1.298624 8.870134 23 C 9.185050 7.243853 7.167198 2.301982 7.770077 24 C 9.314520 7.569933 7.250276 1.377212 6.861947 25 C 10.647168 8.982329 8.575868 2.457462 5.387564 26 C 11.821604 10.041541 9.746352 3.742174 4.826969 27 C 13.057444 11.341235 10.977088 4.877123 3.506035 28 C 13.241721 11.693385 11.178229 5.071625 2.591407 29 C 12.212088 10.805462 10.180845 4.217512 3.507910 30 C 10.884264 9.434224 8.843467 2.833377 4.829401 31 C 14.601942 13.098168 12.545890 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146850 3.227252 2.130205 7.348904 14.522735 34 H 5.891915 4.292577 4.494131 4.143773 11.261413 35 H 7.545160 7.054340 6.641086 5.534018 11.012378 36 H 6.065609 4.910972 4.057119 2.556406 9.688554 37 H 10.036435 8.012956 8.054079 3.344586 7.738187 38 H 11.858617 9.955058 9.802344 4.101969 5.627791 39 H 13.965195 12.178637 11.883588 5.842835 3.485908 40 H 12.534159 11.280835 10.550577 4.846628 3.489213 41 H 10.109403 8.807075 8.109413 2.452046 5.647630 42 H 3.933078 3.308094 2.067046 4.951130 12.110997 43 H 4.152173 2.771941 2.082400 5.052840 12.335046 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610769 1.516144 0.000000 15 C 4.745275 4.148142 2.689211 1.559068 0.000000 16 C 5.149743 5.060935 3.900203 2.590422 1.483216 17 C 5.901265 5.761778 4.990850 3.821352 2.454761 18 C 6.482986 5.909518 5.304303 4.364449 2.818431 19 C 5.934561 4.986819 4.492688 3.866261 2.424448 20 C 4.979187 3.930338 3.169304 2.667260 1.473139 21 C 5.513115 4.808524 2.595698 1.470995 1.576550 22 C 6.628352 6.181034 3.869447 2.619281 2.688815 23 C 8.499574 8.397461 6.063952 4.791382 4.901579 24 C 8.811912 8.385905 6.018199 4.834594 4.749609 25 C 10.215440 9.658277 7.290319 6.184934 5.985377 26 C 11.294868 10.883309 8.485628 7.339868 7.199686 27 C 12.588263 12.073456 9.681041 8.584642 8.373846 28 C 12.909648 12.179286 9.843978 8.843320 8.524161 29 C 11.984771 11.104880 8.840726 7.917750 7.532755 30 C 10.620406 9.802190 7.516746 6.550376 6.205320 31 C 14.307136 13.514992 11.199293 10.235780 9.880956 32 H 1.080485 3.134299 4.463471 4.898274 5.531673 33 H 3.148315 1.079842 2.883102 4.049060 4.420969 34 H 5.199405 5.468763 4.173129 2.767750 2.221615 35 H 7.550248 6.961056 6.335664 5.358980 3.802493 36 H 5.990910 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004137 5.731685 5.879486 38 H 11.217455 11.002311 8.604406 7.405418 7.370687 39 H 13.435946 13.014326 10.604732 9.483077 9.309737 40 H 12.417726 11.380676 9.210502 8.390047 7.932089 41 H 9.948840 8.986727 6.786671 5.913582 5.501553 42 H 4.146602 2.668468 1.085590 2.172690 2.892507 43 H 3.888872 3.185801 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061694 3.635575 2.647831 22 C 3.126720 4.172561 4.688120 4.609439 3.885941 23 C 4.788986 5.656709 6.388799 6.668645 6.161770 24 C 4.881496 5.633270 6.062120 6.221288 5.788947 25 C 6.133651 6.713282 6.954215 7.133641 6.847718 26 C 7.192535 7.748849 8.099849 8.398739 8.144044 27 C 8.398796 8.854462 9.072051 9.367137 9.201470 28 C 8.691159 9.058950 9.053577 9.246736 9.154678 29 C 7.844304 8.196973 8.049633 8.119199 8.028289 30 C 6.538624 6.990720 6.940345 6.985974 6.796467 31 C 10.052833 10.349840 10.260939 10.456587 10.431962 32 H 5.707297 6.396447 7.105509 6.703250 5.843662 33 H 5.499238 6.099092 5.993743 4.899116 3.900047 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387562 4.376970 3.700227 2.720747 37 H 5.620605 6.437065 7.257033 7.639038 7.172957 38 H 7.232977 7.853190 8.386941 8.761671 8.454700 39 H 9.252361 9.702901 9.991422 10.350703 10.192301 40 H 8.343423 8.616037 8.291131 8.269863 8.245892 41 H 5.998888 6.436918 6.242935 6.143978 5.941651 42 H 4.295638 5.226571 5.241828 4.225629 2.928671 43 H 4.685115 5.877657 6.282935 5.519404 4.196125 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540080 1.474534 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472914 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346466 7.349428 9.047313 9.483746 10.918718 33 H 5.014459 6.460417 8.787082 8.611532 9.788018 34 H 2.965862 3.099625 4.347836 4.738508 6.080131 35 H 4.882070 5.318203 6.780132 6.366884 7.077233 36 H 1.084846 2.122314 4.471730 3.899889 4.927738 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853570 2.728393 2.737251 2.159563 39 H 8.227490 6.870788 5.070039 4.651818 3.402507 40 H 6.926183 6.141512 5.894714 4.628747 3.402129 41 H 4.449034 3.719560 4.034854 2.670156 2.141784 42 H 2.762320 4.151345 6.480841 6.206920 7.346632 43 H 3.051539 4.062906 6.029332 6.066407 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654644 12.787391 11.411862 33 H 11.073931 12.193845 12.177021 11.026333 9.779110 34 H 6.997235 8.275410 8.737829 8.029939 6.705471 35 H 8.162096 9.020681 8.931282 7.955814 6.972195 36 H 6.257558 7.314512 7.289794 6.190088 4.902500 37 H 2.915355 4.251228 5.292357 5.314226 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624323 9.729929 9.737913 8.631974 7.368868 43 H 8.451770 9.652890 9.877446 8.943516 7.634827 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464031 4.163097 0.000000 34 H 10.130260 5.620926 6.059271 0.000000 35 H 10.053597 8.144781 6.989103 4.186854 0.000000 36 H 8.603517 6.919807 4.897447 3.974546 5.127154 37 H 6.632546 9.730290 9.760055 5.053164 7.592921 38 H 4.580538 11.775565 11.293631 6.878015 8.504205 39 H 2.671744 14.059967 13.175710 9.049512 9.917626 40 H 2.673083 13.269106 11.201506 8.647826 8.139763 41 H 4.596757 10.792084 8.889404 6.311569 6.322157 42 H 11.039103 5.196736 2.577366 4.781784 6.217927 43 H 11.230182 4.791358 3.556575 4.774095 7.295312 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621722 2.248049 0.000000 39 H 8.318566 4.700132 2.453234 0.000000 40 H 6.499429 6.335960 4.949131 4.294179 0.000000 41 H 4.083126 4.785244 4.287364 4.948671 2.478736 42 H 2.504247 7.485125 8.874404 10.706409 8.879185 43 H 3.185299 6.905720 8.515506 10.536030 9.359217 41 42 43 41 H 0.000000 42 H 6.531300 0.000000 43 H 6.982065 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185737 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572126619 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000034 -0.000028 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2106. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2774 156. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2106. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1686 196. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000787 0.000000191 -0.000000343 2 9 0.000000282 0.000001377 -0.000000236 3 9 0.000000746 -0.000000201 0.000000389 4 8 -0.000000557 -0.000000103 0.000000172 5 1 -0.000000429 -0.000000160 -0.000000245 6 7 0.000000364 -0.000000461 0.000000176 7 7 -0.000000181 -0.000000347 0.000000118 8 7 0.000000112 -0.000000716 -0.000000069 9 7 -0.000000182 -0.000000087 0.000000005 10 7 -0.000000055 -0.000000019 -0.000000227 11 6 0.000000070 -0.000000194 0.000000122 12 6 0.000000544 -0.000000678 0.000000413 13 6 0.000000116 -0.000000694 0.000000282 14 6 0.000000034 -0.000000427 -0.000000000 15 6 0.000000160 0.000000279 0.000000121 16 6 0.000000139 0.000000554 -0.000000118 17 6 0.000000660 0.000001131 -0.000000080 18 6 0.000000838 0.000000728 0.000000034 19 6 0.000001145 0.000000484 0.000000232 20 6 0.000000993 0.000000140 0.000000142 21 6 0.000000086 -0.000000263 0.000000128 22 6 -0.000000278 -0.000000137 -0.000000078 23 6 -0.000000838 0.000000189 -0.000000216 24 6 -0.000000457 0.000000062 -0.000000210 25 6 -0.000000413 0.000000051 -0.000000120 26 6 -0.000000756 0.000000166 -0.000000207 27 6 -0.000000662 0.000000066 -0.000000352 28 6 -0.000000221 0.000000064 -0.000000135 29 6 0.000000129 -0.000000116 -0.000000038 30 6 0.000000022 -0.000000046 0.000000014 31 6 -0.000000255 0.000000106 0.000000290 32 1 -0.000000197 -0.000000153 -0.000000031 33 1 0.000000808 -0.000000862 0.000000367 34 1 -0.000000183 0.000000684 -0.000000202 35 1 0.000001138 0.000001194 0.000000049 36 1 0.000000305 -0.000000459 0.000000177 37 1 -0.000001155 0.000000300 -0.000000439 38 1 -0.000001053 0.000000279 -0.000000375 39 1 -0.000000930 0.000000254 -0.000000319 40 1 0.000000416 -0.000000170 0.000000170 41 1 0.000000264 -0.000000193 0.000000145 42 1 0.000000421 -0.000000866 0.000000308 43 1 -0.000000205 -0.000000945 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001377 RMS 0.000000462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000057 Search for a local minimum. Step number 179 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -3.59D-11 DEPred=-1.62D-11 R= 2.22D+00 Trust test= 2.22D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.46916494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 -0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R20 2.06580 -0.00000 0.00000 -0.00000 -0.00000 2.06580 R21 2.94621 0.00000 0.00000 0.00000 0.00000 2.94621 R22 2.77978 -0.00000 0.00000 -0.00000 -0.00000 2.77978 R23 2.80287 0.00000 0.00000 -0.00000 -0.00000 2.80287 R24 2.78383 0.00000 0.00000 0.00000 0.00000 2.78383 R25 2.97925 -0.00000 0.00000 -0.00000 -0.00000 2.97925 R26 2.53897 -0.00000 0.00000 0.00000 0.00000 2.53897 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74146 -0.00000 0.00000 -0.00000 -0.00000 2.74146 R29 2.53896 0.00000 0.00000 0.00000 0.00000 2.53896 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51026 0.00000 0.00000 0.00000 0.00000 2.51026 R32 2.79126 -0.00000 0.00000 -0.00000 -0.00000 2.79126 R33 2.05006 -0.00000 0.00000 0.00000 0.00000 2.05006 R34 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78647 -0.00000 0.00000 -0.00000 -0.00000 2.78647 R37 2.64364 0.00000 0.00000 0.00000 0.00000 2.64364 R38 2.64221 0.00000 0.00000 0.00000 0.00000 2.64221 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R41 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R44 2.71040 0.00000 0.00000 0.00000 0.00000 2.71040 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R47 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A1 1.55224 -0.00000 0.00000 -0.00000 -0.00000 1.55224 A2 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A3 1.79634 -0.00000 0.00000 -0.00000 -0.00000 1.79634 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.90655 0.00000 0.00000 0.00000 0.00000 1.90655 A6 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A7 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28237 A8 1.95571 -0.00000 0.00000 -0.00000 -0.00000 1.95571 A9 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A11 2.12562 -0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 0.00000 0.00000 -0.00000 -0.00000 1.92730 A13 2.21085 -0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 -0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 -0.00000 0.00000 0.00000 0.00000 1.96963 A22 2.01142 -0.00000 0.00000 -0.00000 -0.00000 2.01142 A23 2.00318 -0.00000 0.00000 -0.00000 -0.00000 2.00318 A24 2.12862 0.00000 0.00000 0.00000 0.00000 2.12862 A25 2.10606 0.00000 0.00000 0.00000 0.00000 2.10606 A26 2.03719 -0.00000 0.00000 -0.00000 -0.00000 2.03719 A27 2.14979 0.00000 0.00000 -0.00000 -0.00000 2.14979 A28 1.94103 -0.00000 0.00000 0.00000 0.00000 1.94103 A29 2.08288 -0.00000 0.00000 0.00000 0.00000 2.08288 A30 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A31 2.10252 0.00000 0.00000 -0.00000 -0.00000 2.10252 A32 2.08094 -0.00000 0.00000 0.00000 0.00000 2.08094 A33 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A34 2.11024 -0.00000 0.00000 -0.00000 -0.00000 2.11024 A35 2.07335 -0.00000 0.00000 -0.00000 -0.00000 2.07335 A36 2.08325 0.00000 0.00000 0.00000 0.00000 2.08326 A37 2.01875 -0.00000 0.00000 0.00000 0.00000 2.01875 A38 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 A39 2.17806 -0.00000 0.00000 -0.00000 -0.00000 2.17806 A40 2.15312 0.00000 0.00000 -0.00000 -0.00000 2.15312 A41 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A42 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A43 2.09038 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.10026 A63 2.07369 0.00000 0.00000 0.00000 0.00000 2.07369 A64 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A65 2.10028 -0.00000 0.00000 0.00000 0.00000 2.10028 A66 2.09152 0.00000 0.00000 -0.00000 -0.00000 2.09152 A67 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A68 2.09459 0.00000 0.00000 0.00000 0.00000 2.09459 A69 2.09694 0.00000 0.00000 -0.00000 -0.00000 2.09694 A70 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A71 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A72 2.09997 -0.00000 0.00000 -0.00000 -0.00000 2.09997 A73 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A74 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A75 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A76 3.14094 0.00000 0.00000 0.00000 0.00000 3.14095 A77 3.14204 -0.00000 0.00000 -0.00000 -0.00000 3.14204 D1 0.01125 -0.00000 0.00000 -0.00000 -0.00000 0.01125 D2 3.12924 -0.00000 0.00000 -0.00000 -0.00000 3.12924 D3 -0.01016 0.00000 0.00000 0.00000 0.00000 -0.01016 D4 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0.00000 -0.00000 -0.00000 3.14116 D97 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D100 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D101 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D103 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D104 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D105 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D108 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.773077D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681372 5.296133 7.291141 2 9 0 -1.137527 7.905040 3.756143 3 9 0 3.818376 9.714337 3.895167 4 8 0 3.133388 5.687219 4.876692 5 1 0 3.391137 5.429055 3.965711 6 7 0 5.358893 7.366256 0.981250 7 7 0 4.540793 5.973086 2.545038 8 7 0 5.011679 7.104851 3.122678 9 7 0 2.004547 7.550152 8.468184 10 7 0 -0.402252 9.353917 15.460030 11 6 0 4.769134 6.181538 1.262309 12 6 0 5.489062 7.920786 2.171435 13 6 0 4.924411 7.275523 4.563120 14 6 0 3.515674 7.001722 5.052188 15 6 0 2.372617 8.051836 4.905978 16 6 0 1.032756 7.532449 4.538641 17 6 0 0.076650 8.366374 4.096380 18 6 0 0.271847 9.799011 4.214820 19 6 0 1.548666 10.216419 4.189297 20 6 0 2.585997 9.405634 4.365756 21 6 0 3.013398 7.630606 6.283467 22 6 0 2.262694 6.939589 7.351494 23 6 0 1.047642 5.496000 8.873045 24 6 0 1.313248 6.747716 9.348476 25 6 0 0.937736 7.291092 10.666802 26 6 0 0.270501 6.511182 11.617388 27 6 0 -0.076362 7.036759 12.849117 28 6 0 0.242480 8.363437 13.153807 29 6 0 0.909708 9.151791 12.212980 30 6 0 1.251800 8.616346 10.983065 31 6 0 -0.114396 8.912074 14.430053 32 1 0 4.500562 5.453289 0.510664 33 1 0 5.907941 8.892230 2.387988 34 1 0 0.829458 6.475490 4.642601 35 1 0 -0.577639 10.416253 4.500418 36 1 0 3.614117 8.436795 6.691005 37 1 0 0.524775 4.685887 9.358419 38 1 0 0.017960 5.479825 11.399627 39 1 0 -0.593019 6.424975 13.579479 40 1 0 1.156570 10.180324 12.449759 41 1 0 1.768513 9.220243 10.247964 42 1 0 5.254258 8.281103 4.805018 43 1 0 5.585834 6.551657 5.046402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220039 0.000000 3 F 5.968245 5.277676 0.000000 4 O 2.844444 4.941162 4.201224 0.000000 5 H 3.741583 5.165581 4.307104 0.981309 0.000000 6 N 7.591067 7.084758 4.046924 4.790251 4.065934 7 N 5.582118 6.119032 4.042486 2.738452 1.906827 8 N 5.633692 6.233323 2.971553 2.935000 2.478942 9 N 2.563294 5.674673 5.374584 4.200431 5.166618 10 N 9.356166 11.816126 12.316235 11.745317 12.724531 11 C 6.831180 6.639150 4.507388 3.997971 3.126258 12 C 6.899180 6.813459 2.996543 4.225687 3.718795 13 C 4.677326 6.147731 2.759943 2.414291 2.473311 14 C 3.359555 4.914062 2.964558 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484159 2.966557 16 C 3.605283 2.336933 3.596439 2.816347 3.211616 17 C 4.712538 1.342690 3.982211 4.138890 4.430659 18 C 5.632621 2.404962 3.561912 5.053051 5.374806 19 C 5.817926 3.570116 2.343115 4.847424 5.134544 20 C 5.124863 4.060547 1.354810 3.793060 4.076943 21 C 2.870447 4.867531 3.270153 2.402118 3.218929 22 C 1.744284 5.041840 4.697400 2.907092 3.875386 23 C 1.715803 6.063096 7.088766 4.511955 5.438600 24 C 2.544649 6.214490 6.694406 4.943118 5.918669 25 C 3.990984 7.241606 7.747596 6.396771 7.375024 26 C 4.709917 8.107069 9.081867 7.369669 8.334118 27 C 6.083626 9.195769 10.124802 8.699616 9.670737 28 C 6.771235 9.509503 10.016705 9.166795 10.146218 29 C 6.299688 8.789974 8.829655 8.412439 9.382627 30 C 4.983840 7.644818 7.617821 7.029080 7.998678 31 C 8.201456 10.770017 11.273603 10.593135 11.572494 32 H 7.344889 6.952141 5.484229 4.581057 3.628879 33 H 7.405181 7.244654 2.704391 4.915678 4.562575 34 H 3.021822 2.588137 4.470169 2.446276 2.848755 35 H 6.253551 2.678359 4.492657 6.023045 6.396033 36 H 3.736232 5.610197 3.080672 3.329115 4.064904 37 H 2.446172 6.671708 8.122822 5.281421 6.152205 38 H 4.436253 8.101832 9.417599 7.231707 8.163578 39 H 6.781618 9.949121 11.138501 9.495731 10.454180 40 H 7.123348 9.274630 8.971254 9.024808 9.977320 41 H 4.914167 7.233158 6.693586 6.572345 7.514833 42 H 5.277913 6.488180 2.223453 3.351337 3.508537 43 H 4.675470 6.978539 3.801551 2.605868 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633501 6.149436 0.000000 10 N 15.709127 14.235896 13.659399 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206126 14.606444 13 C 3.609266 2.432316 1.453140 4.883702 12.305921 14 C 4.483623 2.897371 2.443701 3.775356 11.366888 15 C 4.979092 3.820501 3.322888 3.616141 10.990147 16 C 5.603403 4.325783 4.244953 4.047962 11.164843 17 C 6.213402 5.297458 5.185947 4.847234 11.416529 18 C 6.500178 5.970743 5.560331 5.113777 11.274185 19 C 5.738714 5.446310 4.776190 5.062181 11.470806 20 C 4.827308 4.349555 3.566900 4.539913 11.489787 21 C 5.803856 4.365336 3.776259 2.407746 9.942121 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185052 7.243851 7.167197 2.301982 7.770077 24 C 9.314522 7.569932 7.250276 1.377211 6.861947 25 C 10.647169 8.982328 8.575868 2.457462 5.387564 26 C 11.821604 10.041538 9.746349 3.742173 4.826969 27 C 13.057444 11.341233 10.977086 4.877123 3.506036 28 C 13.241722 11.693385 11.178231 5.071625 2.591408 29 C 12.212090 10.805463 10.180850 4.217513 3.507909 30 C 10.884267 9.434225 8.843472 2.833377 4.829401 31 C 14.601943 13.098168 12.545892 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348907 14.522740 34 H 5.891921 4.292574 4.494133 4.143769 11.261404 35 H 7.545160 7.054331 6.641086 5.534021 11.012375 36 H 6.065608 4.910971 4.057118 2.556407 9.688557 37 H 10.036436 8.012955 8.054077 3.344586 7.738187 38 H 11.858616 9.955053 9.802338 4.101968 5.627792 39 H 13.965194 12.178634 11.883584 5.842834 3.485910 40 H 12.534162 11.280839 10.550585 4.846629 3.489212 41 H 10.109406 8.807079 8.109421 2.452047 5.647629 42 H 3.933077 3.308093 2.067046 4.951131 12.111000 43 H 4.152172 2.771944 2.082400 5.052841 12.335051 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610772 1.516144 0.000000 15 C 4.745274 4.148147 2.689212 1.559069 0.000000 16 C 5.149741 5.060942 3.900204 2.590422 1.483215 17 C 5.901260 5.761784 4.990850 3.821352 2.454760 18 C 6.482979 5.909524 5.304305 4.364450 2.818431 19 C 5.934555 4.986825 4.492691 3.866262 2.424448 20 C 4.979183 3.930344 3.169306 2.667261 1.473139 21 C 5.513115 4.808526 2.595698 1.470995 1.576550 22 C 6.628352 6.181036 3.869446 2.619280 2.688815 23 C 8.499574 8.397462 6.063950 4.791381 4.901579 24 C 8.811912 8.385906 6.018198 4.834593 4.749608 25 C 10.215440 9.658279 7.290319 6.184933 5.985375 26 C 11.294867 10.883308 8.485623 7.339866 7.199690 27 C 12.588262 12.073456 9.681037 8.584641 8.373848 28 C 12.909648 12.179288 9.843980 8.843320 8.524158 29 C 11.984772 11.104885 8.840734 7.917752 7.532747 30 C 10.620406 9.802195 7.516753 6.550378 6.205312 31 C 14.307137 13.514995 11.199296 10.235781 9.880954 32 H 1.080485 3.134299 4.463472 4.898274 5.531670 33 H 3.148315 1.079842 2.883101 4.049064 4.420978 34 H 5.199406 5.468770 4.173129 2.767750 2.221615 35 H 7.550241 6.961061 6.335666 5.358982 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004134 5.731683 5.879486 38 H 11.217454 11.002308 8.604395 7.405414 7.370694 39 H 13.435945 13.014324 10.604725 9.483074 9.309742 40 H 12.417727 11.380683 9.210514 8.390050 7.932078 41 H 9.948842 8.986734 6.786684 5.913586 5.501539 42 H 4.146601 2.668467 1.085590 2.172690 2.892509 43 H 3.888874 3.185798 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450716 0.000000 19 C 2.755340 2.366037 1.343558 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061696 3.635576 2.647831 22 C 3.126719 4.172562 4.688122 4.609441 3.885940 23 C 4.788988 5.656713 6.388804 6.668649 6.161771 24 C 4.881494 5.633271 6.062123 6.221290 5.788947 25 C 6.133648 6.713282 6.954217 7.133642 6.847717 26 C 7.192543 7.748863 8.099866 8.398751 8.144049 27 C 8.398801 8.854473 9.072065 9.367146 9.201474 28 C 8.691154 9.058946 9.053575 9.246735 9.154676 29 C 7.844290 8.196954 8.049616 8.119186 8.028281 30 C 6.538609 6.990701 6.940327 6.985961 6.796458 31 C 10.052827 10.349835 10.260936 10.456584 10.431960 32 H 5.707292 6.396438 7.105498 6.703241 5.843657 33 H 5.499249 6.099104 5.993756 4.899130 3.900059 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376973 3.700229 2.720747 37 H 5.620606 6.437069 7.257039 7.639041 7.172958 38 H 7.232994 7.853218 8.386971 8.761692 8.454711 39 H 9.252372 9.702920 9.991444 10.350719 10.192309 40 H 8.343402 8.616008 8.291101 8.269841 8.245879 41 H 5.998863 6.436885 6.242901 6.143952 5.941635 42 H 4.295640 5.226572 5.241831 4.225633 2.928675 43 H 4.685114 5.877657 6.282937 5.519406 4.196128 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472915 5.509851 4.953686 3.761356 2.419432 30 C 5.114796 4.125740 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704826 4.230439 32 H 6.346465 7.349428 9.047314 9.483745 10.918717 33 H 5.014462 6.460420 8.787084 8.611535 9.788021 34 H 2.965860 3.099622 4.347835 4.738504 6.080126 35 H 4.882073 5.318207 6.780140 6.366889 7.077237 36 H 1.084846 2.122314 4.471730 3.899890 4.927740 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853568 2.728392 2.737251 2.159563 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719562 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480838 6.206919 7.346632 43 H 3.051539 4.062905 6.029328 6.066405 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254925 13.654643 12.787390 11.411861 33 H 11.073931 12.193846 12.177025 11.026340 9.779116 34 H 6.997240 8.275412 8.737821 8.029923 6.705455 35 H 8.162119 9.020700 8.931282 7.955795 6.972175 36 H 6.257556 7.314512 7.289797 6.190093 4.902506 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624317 9.729925 9.737915 8.631982 7.368876 43 H 8.451761 9.652883 9.877449 8.943528 7.634839 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464036 4.163096 0.000000 34 H 10.130253 5.620925 6.059282 0.000000 35 H 10.053596 8.144770 6.989116 4.186854 0.000000 36 H 8.603520 6.919805 4.897449 3.974544 5.127158 37 H 6.632546 9.730290 9.760056 5.053163 7.592930 38 H 4.580539 11.775565 11.293628 6.878029 8.504243 39 H 2.671745 14.059967 13.175709 9.049519 9.917655 40 H 2.673083 13.269104 11.201516 8.647804 8.139728 41 H 4.596757 10.792083 8.889414 6.311544 6.322116 42 H 11.039106 5.196735 2.577365 4.781785 6.217931 43 H 11.230187 4.791361 3.556572 4.774094 7.295314 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621718 2.248050 0.000000 39 H 8.318563 4.700132 2.453234 0.000000 40 H 6.499437 6.335959 4.949131 4.294179 0.000000 41 H 4.083137 4.785244 4.287364 4.948672 2.478736 42 H 2.504246 7.485122 8.874393 10.706402 8.879198 43 H 3.185299 6.905716 8.515487 10.536018 9.359236 41 42 43 41 H 0.000000 42 H 6.531315 0.000000 43 H 6.982087 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572034608 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000014 0.000012 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3264 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2848 1711. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000811 0.000000068 -0.000000196 2 9 0.000000412 0.000001435 -0.000000242 3 9 0.000001089 -0.000000294 0.000000306 4 8 -0.000000426 -0.000000131 -0.000000234 5 1 -0.000000500 -0.000000125 -0.000000079 6 7 0.000000377 -0.000000542 0.000000308 7 7 -0.000000153 -0.000000435 -0.000000023 8 7 0.000000162 -0.000000498 0.000000413 9 7 -0.000000110 -0.000000079 0.000000002 10 7 -0.000000154 0.000000092 0.000000189 11 6 -0.000000012 -0.000000340 0.000000003 12 6 0.000000445 -0.000000620 0.000000134 13 6 0.000000035 -0.000000710 0.000000162 14 6 -0.000000098 -0.000000139 0.000000075 15 6 0.000000434 0.000000012 0.000000049 16 6 0.000000223 0.000000621 -0.000000066 17 6 0.000000337 0.000000859 -0.000000110 18 6 0.000001085 0.000001082 0.000000073 19 6 0.000001027 0.000000377 0.000000205 20 6 0.000000684 0.000000138 0.000000232 21 6 0.000000075 -0.000000191 -0.000000005 22 6 -0.000000250 -0.000000052 -0.000000053 23 6 -0.000000868 0.000000160 -0.000000344 24 6 -0.000000504 0.000000018 -0.000000138 25 6 -0.000000398 0.000000038 -0.000000145 26 6 -0.000000798 0.000000177 -0.000000234 27 6 -0.000000663 0.000000438 -0.000000130 28 6 -0.000000284 0.000000070 0.000000058 29 6 0.000000014 -0.000000218 0.000000265 30 6 0.000000041 -0.000000061 0.000000098 31 6 -0.000000007 -0.000000188 -0.000000662 32 1 -0.000000181 -0.000000158 0.000000010 33 1 0.000000788 -0.000000767 0.000000474 34 1 -0.000000194 0.000000651 -0.000000230 35 1 0.000001132 0.000001118 0.000000064 36 1 0.000000297 -0.000000457 0.000000219 37 1 -0.000001173 0.000000320 -0.000000400 38 1 -0.000001122 0.000000284 -0.000000414 39 1 -0.000000953 0.000000295 -0.000000405 40 1 0.000000466 -0.000000269 0.000000160 41 1 0.000000330 -0.000000211 0.000000121 42 1 0.000000393 -0.000000799 0.000000320 43 1 -0.000000187 -0.000000972 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001435 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000084 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= 5.91D-11 DEPred=-4.77D-12 R=-1.24D+01 Trust test=-1.24D+01 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.64346601D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14081 0.85919 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 0.00000 3.29622 R2 3.24240 0.00000 -0.00000 0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 -0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 -0.00000 0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 0.00000 -0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 0.00000 -0.00000 2.74604 R13 2.45404 0.00000 -0.00000 0.00000 -0.00000 2.45404 R14 2.60255 0.00000 0.00000 -0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 -0.00000 0.00000 2.18665 R16 2.04182 -0.00000 -0.00000 0.00000 -0.00000 2.04182 R17 2.04061 0.00000 0.00000 -0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05147 0.00000 0.00000 -0.00000 0.00000 2.05147 R20 2.06580 0.00000 0.00000 -0.00000 -0.00000 2.06580 R21 2.94621 -0.00000 -0.00000 0.00000 -0.00000 2.94621 R22 2.77978 -0.00000 0.00000 -0.00000 0.00000 2.77978 R23 2.80287 0.00000 0.00000 -0.00000 0.00000 2.80287 R24 2.78383 -0.00000 -0.00000 0.00000 -0.00000 2.78383 R25 2.97925 0.00000 0.00000 -0.00000 0.00000 2.97925 R26 2.53897 0.00000 -0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.74146 0.00000 0.00000 -0.00000 0.00000 2.74146 R29 2.53896 -0.00000 -0.00000 0.00000 -0.00000 2.53896 R30 2.05640 -0.00000 -0.00000 0.00000 -0.00000 2.05640 R31 2.51026 -0.00000 -0.00000 0.00000 -0.00000 2.51026 R32 2.79126 0.00000 0.00000 -0.00000 -0.00000 2.79126 R33 2.05006 0.00000 -0.00000 0.00000 -0.00000 2.05006 R34 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R35 2.03991 -0.00000 0.00000 -0.00000 0.00000 2.03991 R36 2.78647 0.00000 0.00000 -0.00000 0.00000 2.78647 R37 2.64364 0.00000 -0.00000 0.00000 -0.00000 2.64364 R38 2.64221 0.00000 -0.00000 0.00000 0.00000 2.64221 R39 2.61418 0.00000 0.00000 -0.00000 0.00000 2.61418 R40 2.04832 0.00000 -0.00000 -0.00000 -0.00000 2.04832 R41 2.64195 -0.00000 -0.00000 0.00000 -0.00000 2.64195 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R44 2.71040 -0.00000 -0.00000 0.00000 -0.00000 2.71040 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 -0.00000 -0.00000 0.00000 -0.00000 2.04831 R47 2.04585 0.00000 0.00000 -0.00000 0.00000 2.04585 A1 1.55224 0.00000 0.00000 -0.00000 0.00000 1.55224 A2 1.87115 0.00000 0.00000 -0.00000 0.00000 1.87115 A3 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0.00000 -0.00087 D109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.163422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681373 5.296134 7.291141 2 9 0 -1.137529 7.905027 3.756140 3 9 0 3.818368 9.714339 3.895163 4 8 0 3.133394 5.687220 4.876693 5 1 0 3.391146 5.429055 3.965714 6 7 0 5.358892 7.366257 0.981250 7 7 0 4.540803 5.973085 2.545042 8 7 0 5.011681 7.104856 3.122680 9 7 0 2.004547 7.550153 8.468184 10 7 0 -0.402244 9.353915 15.460033 11 6 0 4.769142 6.181535 1.262313 12 6 0 5.489056 7.920791 2.171434 13 6 0 4.924411 7.275530 4.563121 14 6 0 3.515675 7.001725 5.052188 15 6 0 2.372615 8.051834 4.905976 16 6 0 1.032755 7.532443 4.538639 17 6 0 0.076647 8.366364 4.096377 18 6 0 0.271839 9.799002 4.214818 19 6 0 1.548656 10.216414 4.189294 20 6 0 2.585990 9.405632 4.365753 21 6 0 3.013395 7.630609 6.283466 22 6 0 2.262694 6.939590 7.351494 23 6 0 1.047643 5.496000 8.873045 24 6 0 1.313247 6.747717 9.348476 25 6 0 0.937736 7.291093 10.666802 26 6 0 0.270478 6.511191 11.617379 27 6 0 -0.076383 7.036768 12.849108 28 6 0 0.242484 8.363437 13.153809 29 6 0 0.909735 9.151783 12.212991 30 6 0 1.251824 8.616339 10.983076 31 6 0 -0.114390 8.912073 14.430055 32 1 0 4.500575 5.453282 0.510670 33 1 0 5.907928 8.892239 2.387984 34 1 0 0.829461 6.475483 4.642599 35 1 0 -0.577649 10.416241 4.500415 36 1 0 3.614112 8.436800 6.691004 37 1 0 0.524778 4.685887 9.358420 38 1 0 0.017916 5.479841 11.399609 39 1 0 -0.593059 6.424989 13.579462 40 1 0 1.156616 10.180309 12.449779 41 1 0 1.768555 9.220230 10.247982 42 1 0 5.254254 8.281112 4.805016 43 1 0 5.585837 6.551668 5.046404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220035 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844445 4.941163 4.201223 0.000000 5 H 3.741584 5.165583 4.307104 0.981309 0.000000 6 N 7.591066 7.084757 4.046923 4.790249 4.065932 7 N 5.582119 6.119037 4.042489 2.738451 1.906827 8 N 5.633693 6.233324 2.971553 2.934999 2.478941 9 N 2.563294 5.674674 5.374585 4.200431 5.166618 10 N 9.356166 11.816134 12.316237 11.745317 12.724531 11 C 6.831180 6.639153 4.507391 3.997970 3.126256 12 C 6.899180 6.813456 2.996540 4.225685 3.718793 13 C 4.677328 6.147731 2.759943 2.414291 2.473311 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709543 3.696591 2.424019 2.484158 2.966558 16 C 3.605281 2.336933 3.596439 2.816347 3.211618 17 C 4.712534 1.342690 3.982211 4.138890 4.430661 18 C 5.632617 2.404963 3.561912 5.053051 5.374808 19 C 5.817923 3.570116 2.343115 4.847423 5.134546 20 C 5.124862 4.060547 1.354810 3.793060 4.076944 21 C 2.870447 4.867531 3.270153 2.402118 3.218929 22 C 1.744284 5.041840 4.697401 2.907093 3.875387 23 C 1.715803 6.063093 7.088766 4.511956 5.438601 24 C 2.544649 6.214490 6.694407 4.943119 5.918670 25 C 3.990984 7.241608 7.747597 6.396772 7.375025 26 C 4.709917 8.107054 9.081866 7.369671 8.334120 27 C 6.083627 9.195758 10.124801 8.699617 9.670738 28 C 6.771235 9.509509 10.016706 9.166795 10.146218 29 C 6.299688 8.789995 8.829659 8.412439 9.382626 30 C 4.983840 7.644839 7.617825 7.029079 7.998677 31 C 8.201456 10.770024 11.273605 10.593135 11.572494 32 H 7.344888 6.952147 5.484232 4.581056 3.628877 33 H 7.405180 7.244646 2.704384 4.915675 4.562573 34 H 3.021821 2.588137 4.470169 2.446276 2.848756 35 H 6.253546 2.678360 4.492657 6.023045 6.396035 36 H 3.736232 5.610196 3.080673 3.329115 4.064904 37 H 2.446171 6.671706 8.122822 5.281422 6.152206 38 H 4.436254 8.101802 9.417596 7.231710 8.163581 39 H 6.781618 9.949101 11.138499 9.495733 10.454182 40 H 7.123348 9.274662 8.971260 9.024806 9.977319 41 H 4.914167 7.233194 6.693593 6.572343 7.514832 42 H 5.277915 6.488179 2.223452 3.351338 3.508537 43 H 4.675473 6.978539 3.801551 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633502 6.149436 0.000000 10 N 15.709126 14.235895 13.659398 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206125 14.606442 13 C 3.609266 2.432315 1.453140 4.883702 12.305919 14 C 4.483622 2.897372 2.443701 3.775356 11.366887 15 C 4.979090 3.820503 3.322888 3.616142 10.990149 16 C 5.603401 4.325786 4.244953 4.047964 11.164848 17 C 6.213401 5.297463 5.185948 4.847235 11.416535 18 C 6.500178 5.970749 5.560331 5.113778 11.274190 19 C 5.738714 5.446315 4.776191 5.062182 11.470810 20 C 4.827307 4.349559 3.566900 4.539914 11.489790 21 C 5.803855 4.365337 3.776259 2.407746 9.942121 22 C 7.095667 5.406097 5.046495 1.298624 8.870134 23 C 9.185051 7.243852 7.167197 2.301982 7.770077 24 C 9.314521 7.569932 7.250276 1.377211 6.861947 25 C 10.647169 8.982328 8.575867 2.457462 5.387564 26 C 11.821604 10.041540 9.746351 3.742174 4.826969 27 C 13.057444 11.341234 10.977087 4.877123 3.506036 28 C 13.241722 11.693385 11.178230 5.071625 2.591407 29 C 12.212089 10.805462 10.180847 4.217513 3.507909 30 C 10.884265 9.434224 8.843468 2.833377 4.829400 31 C 14.601942 13.098168 12.545891 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209134 33 H 2.146849 3.227252 2.130206 7.348905 14.522737 34 H 5.891918 4.292576 4.494132 4.143772 11.261410 35 H 7.545161 7.054337 6.641087 5.534020 11.012381 36 H 6.065608 4.910972 4.057119 2.556406 9.688555 37 H 10.036435 8.012955 8.054078 3.344586 7.738187 38 H 11.858617 9.955056 9.802343 4.101969 5.627791 39 H 13.965194 12.178636 11.883587 5.842835 3.485909 40 H 12.534160 11.280836 10.550579 4.846628 3.489213 41 H 10.109404 8.807076 8.109415 2.452046 5.647629 42 H 3.933077 3.308094 2.067046 4.951131 12.110998 43 H 4.152173 2.771942 2.082400 5.052840 12.335047 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610770 1.516144 0.000000 15 C 4.745275 4.148144 2.689212 1.559068 0.000000 16 C 5.149743 5.060939 3.900204 2.590422 1.483215 17 C 5.901263 5.761781 4.990850 3.821352 2.454760 18 C 6.482984 5.909522 5.304305 4.364450 2.818431 19 C 5.934559 4.986822 4.492690 3.866262 2.424448 20 C 4.979186 3.930341 3.169306 2.667261 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576550 22 C 6.628352 6.181035 3.869447 2.619280 2.688815 23 C 8.499574 8.397461 6.063951 4.791381 4.901579 24 C 8.811912 8.385906 6.018198 4.834593 4.749609 25 C 10.215440 9.658278 7.290319 6.184933 5.985376 26 C 11.294867 10.883308 8.485627 7.339867 7.199686 27 C 12.588263 12.073456 9.681040 8.584642 8.373846 28 C 12.909648 12.179287 9.843978 8.843319 8.524160 29 C 11.984771 11.104882 8.840728 7.917751 7.532754 30 C 10.620406 9.802191 7.516747 6.550376 6.205319 31 C 14.307136 13.514993 11.199294 10.235780 9.880956 32 H 1.080485 3.134299 4.463472 4.898274 5.531672 33 H 3.148315 1.079842 2.883101 4.049062 4.420973 34 H 5.199406 5.468766 4.173129 2.767750 2.221615 35 H 7.550246 6.961059 6.335666 5.358981 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004135 5.731684 5.879486 38 H 11.217455 11.002310 8.604404 7.405417 7.370687 39 H 13.435946 13.014325 10.604730 9.483076 9.309737 40 H 12.417726 11.380678 9.210505 8.390048 7.932088 41 H 9.948841 8.986729 6.786673 5.913583 5.501551 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185800 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635576 2.647831 22 C 3.126720 4.172562 4.688121 4.609440 3.885940 23 C 4.788987 5.656711 6.388801 6.668647 6.161770 24 C 4.881495 5.633270 6.062121 6.221289 5.788947 25 C 6.133650 6.713283 6.954217 7.133642 6.847718 26 C 7.192536 7.748851 8.099852 8.398741 8.144044 27 C 8.398796 8.854464 9.072054 9.367139 9.201471 28 C 8.691158 9.058950 9.053578 9.246737 9.154678 29 C 7.844302 8.196971 8.049633 8.119198 8.028289 30 C 6.538623 6.990718 6.940344 6.985973 6.796466 31 C 10.052832 10.349840 10.260940 10.456587 10.431962 32 H 5.707296 6.396443 7.105505 6.703247 5.843661 33 H 5.499243 6.099098 5.993749 4.899123 3.900053 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376971 3.700228 2.720747 37 H 5.620605 6.437066 7.257036 7.639039 7.172957 38 H 7.232978 7.853194 8.386946 8.761674 8.454701 39 H 9.252362 9.702904 9.991426 10.350706 10.192302 40 H 8.343421 8.616034 8.291129 8.269862 8.245890 41 H 5.998885 6.436915 6.242933 6.143976 5.941649 42 H 4.295639 5.226572 5.241830 4.225631 2.928674 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704826 4.230439 32 H 6.346466 7.349428 9.047313 9.483746 10.918718 33 H 5.014460 6.460418 8.787083 8.611533 9.788019 34 H 2.965861 3.099624 4.347835 4.738506 6.080130 35 H 4.882071 5.318205 6.780135 6.366887 7.077236 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141513 5.894714 4.628747 3.402129 41 H 4.449035 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206920 7.346632 43 H 3.051539 4.062905 6.029329 6.066405 7.330789 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254925 13.654644 12.787391 11.411862 33 H 11.073931 12.193846 12.177022 11.026335 9.779112 34 H 6.997235 8.275409 8.737827 8.029936 6.705468 35 H 8.162101 9.020686 8.931285 7.955815 6.972195 36 H 6.257558 7.314513 7.289795 6.190089 4.902502 37 H 2.915355 4.251228 5.292356 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624321 9.729928 9.737913 8.631976 7.368870 43 H 8.451768 9.652888 9.877446 8.943517 7.634828 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464033 4.163096 0.000000 34 H 10.130258 5.620926 6.059276 0.000000 35 H 10.053600 8.144777 6.989110 4.186854 0.000000 36 H 8.603518 6.919806 4.897448 3.974545 5.127156 37 H 6.632546 9.730290 9.760055 5.053163 7.592925 38 H 4.580538 11.775565 11.293630 6.878016 8.504212 39 H 2.671745 14.059966 13.175710 9.049511 9.917632 40 H 2.673083 13.269106 11.201509 8.647822 8.139762 41 H 4.596757 10.792084 8.889407 6.311565 6.322154 42 H 11.039104 5.196736 2.577365 4.781785 6.217930 43 H 11.230183 4.791360 3.556574 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621722 2.248049 0.000000 39 H 8.318566 4.700131 2.453234 0.000000 40 H 6.499431 6.335960 4.949131 4.294179 0.000000 41 H 4.083129 4.785244 4.287364 4.948671 2.478736 42 H 2.504247 7.485123 8.874402 10.706407 8.879188 43 H 3.185299 6.905717 8.515501 10.536028 9.359220 41 42 43 41 H 0.000000 42 H 6.531303 0.000000 43 H 6.982068 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185737 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571680368 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000013 -0.000011 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2622 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2347 1827. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 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 -0.000000791 0.000000132 -0.000000252 2 9 0.000000388 0.000001424 -0.000000236 3 9 0.000000947 -0.000000281 0.000000350 4 8 -0.000000452 -0.000000144 -0.000000137 5 1 -0.000000491 -0.000000117 -0.000000098 6 7 0.000000421 -0.000000468 0.000000284 7 7 -0.000000201 -0.000000374 0.000000048 8 7 0.000000160 -0.000000547 0.000000186 9 7 -0.000000123 -0.000000113 -0.000000048 10 7 -0.000000117 0.000000043 0.000000009 11 6 -0.000000026 -0.000000340 0.000000038 12 6 0.000000495 -0.000000654 0.000000287 13 6 0.000000108 -0.000000684 0.000000168 14 6 -0.000000058 -0.000000316 0.000000046 15 6 0.000000344 0.000000195 0.000000070 16 6 0.000000162 0.000000604 -0.000000102 17 6 0.000000445 0.000000938 -0.000000083 18 6 0.000000963 0.000000920 0.000000043 19 6 0.000001134 0.000000414 0.000000224 20 6 0.000000799 0.000000139 0.000000189 21 6 0.000000044 -0.000000190 0.000000085 22 6 -0.000000252 -0.000000069 -0.000000050 23 6 -0.000000862 0.000000176 -0.000000286 24 6 -0.000000496 0.000000039 -0.000000134 25 6 -0.000000405 0.000000035 -0.000000130 26 6 -0.000000737 0.000000177 -0.000000249 27 6 -0.000000654 0.000000164 -0.000000236 28 6 -0.000000257 0.000000039 -0.000000062 29 6 0.000000083 -0.000000099 0.000000044 30 6 0.000000011 -0.000000087 0.000000025 31 6 -0.000000147 0.000000003 -0.000000117 32 1 -0.000000201 -0.000000161 -0.000000020 33 1 0.000000796 -0.000000825 0.000000430 34 1 -0.000000190 0.000000661 -0.000000214 35 1 0.000001131 0.000001150 0.000000056 36 1 0.000000301 -0.000000470 0.000000200 37 1 -0.000001170 0.000000312 -0.000000411 38 1 -0.000001064 0.000000282 -0.000000378 39 1 -0.000000924 0.000000273 -0.000000335 40 1 0.000000413 -0.000000201 0.000000170 41 1 0.000000270 -0.000000193 0.000000125 42 1 0.000000399 -0.000000820 0.000000318 43 1 -0.000000198 -0.000000965 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001424 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000052 RMS 0.000000013 Search for a local minimum. Step number 181 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -4.09D-11 DEPred=-3.16D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-2.57191822D-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: 0.89945 0.10055 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 -0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 -0.00000 0.00000 0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 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0.00000 0.00000 -0.00000 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.572788D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681374 5.296133 7.291142 2 9 0 -1.137529 7.905028 3.756142 3 9 0 3.818369 9.714338 3.895163 4 8 0 3.133393 5.687219 4.876693 5 1 0 3.391144 5.429056 3.965713 6 7 0 5.358892 7.366258 0.981250 7 7 0 4.540801 5.973086 2.545041 8 7 0 5.011680 7.104856 3.122679 9 7 0 2.004547 7.550153 8.468184 10 7 0 -0.402246 9.353916 15.460032 11 6 0 4.769140 6.181537 1.262312 12 6 0 5.489057 7.920791 2.171434 13 6 0 4.924411 7.275529 4.563120 14 6 0 3.515675 7.001724 5.052188 15 6 0 2.372615 8.051834 4.905977 16 6 0 1.032755 7.532443 4.538640 17 6 0 0.076647 8.366365 4.096379 18 6 0 0.271840 9.799003 4.214818 19 6 0 1.548657 10.216414 4.189294 20 6 0 2.585991 9.405632 4.365753 21 6 0 3.013396 7.630608 6.283466 22 6 0 2.262694 6.939590 7.351494 23 6 0 1.047644 5.496000 8.873046 24 6 0 1.313248 6.747717 9.348476 25 6 0 0.937736 7.291093 10.666802 26 6 0 0.270480 6.511191 11.617380 27 6 0 -0.076382 7.036767 12.849109 28 6 0 0.242483 8.363437 13.153809 29 6 0 0.909732 9.151784 12.212990 30 6 0 1.251821 8.616340 10.983075 31 6 0 -0.114391 8.912074 14.430054 32 1 0 4.500573 5.453285 0.510669 33 1 0 5.907930 8.892238 2.387985 34 1 0 0.829460 6.475484 4.642600 35 1 0 -0.577648 10.416243 4.500416 36 1 0 3.614113 8.436799 6.691004 37 1 0 0.524779 4.685887 9.358421 38 1 0 0.017920 5.479839 11.399611 39 1 0 -0.593055 6.424988 13.579464 40 1 0 1.156611 10.180311 12.449776 41 1 0 1.768550 9.220231 10.247980 42 1 0 5.254254 8.281111 4.805016 43 1 0 5.585837 6.551666 5.046403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220036 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844446 4.941163 4.201223 0.000000 5 H 3.741585 5.165583 4.307103 0.981309 0.000000 6 N 7.591067 7.084758 4.046922 4.790250 4.065932 7 N 5.582120 6.119036 4.042487 2.738451 1.906827 8 N 5.633693 6.233324 2.971551 2.934999 2.478941 9 N 2.563294 5.674674 5.374585 4.200431 5.166619 10 N 9.356166 11.816132 12.316237 11.745318 12.724532 11 C 6.831181 6.639153 4.507389 3.997970 3.126256 12 C 6.899180 6.813457 2.996540 4.225686 3.718793 13 C 4.677328 6.147731 2.759942 2.414291 2.473311 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709544 3.696591 2.424019 2.484158 2.966558 16 C 3.605282 2.336933 3.596439 2.816347 3.211617 17 C 4.712535 1.342690 3.982211 4.138890 4.430661 18 C 5.632619 2.404963 3.561912 5.053051 5.374807 19 C 5.817924 3.570116 2.343115 4.847423 5.134545 20 C 5.124862 4.060547 1.354810 3.793060 4.076943 21 C 2.870447 4.867531 3.270154 2.402118 3.218930 22 C 1.744284 5.041840 4.697401 2.907093 3.875387 23 C 1.715803 6.063094 7.088766 4.511957 5.438602 24 C 2.544649 6.214489 6.694408 4.943119 5.918670 25 C 3.990984 7.241607 7.747597 6.396772 7.375025 26 C 4.709917 8.107055 9.081866 7.369672 8.334120 27 C 6.083627 9.195758 10.124802 8.699618 9.670739 28 C 6.771235 9.509507 10.016707 9.166796 10.146219 29 C 6.299688 8.789992 8.829659 8.412439 9.382627 30 C 4.983840 7.644836 7.617825 7.029079 7.998678 31 C 8.201456 10.770022 11.273605 10.593135 11.572495 32 H 7.344889 6.952146 5.484230 4.581056 3.628877 33 H 7.405181 7.244648 2.704385 4.915676 4.562573 34 H 3.021821 2.588137 4.470169 2.446276 2.848756 35 H 6.253548 2.678360 4.492657 6.023045 6.396034 36 H 3.736232 5.610196 3.080674 3.329115 4.064904 37 H 2.446172 6.671707 8.122822 5.281422 6.152207 38 H 4.436254 8.101804 9.417597 7.231711 8.163581 39 H 6.781618 9.949102 11.138500 9.495733 10.454183 40 H 7.123348 9.274658 8.971260 9.024807 9.977319 41 H 4.914167 7.233189 6.693593 6.572343 7.514832 42 H 5.277915 6.488179 2.223451 3.351338 3.508537 43 H 4.675472 6.978539 3.801550 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633502 6.149436 0.000000 10 N 15.709126 14.235895 13.659398 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206126 14.606442 13 C 3.609266 2.432315 1.453140 4.883702 12.305919 14 C 4.483623 2.897372 2.443701 3.775356 11.366888 15 C 4.979091 3.820502 3.322888 3.616142 10.990149 16 C 5.603402 4.325785 4.244953 4.047963 11.164846 17 C 6.213402 5.297462 5.185948 4.847235 11.416533 18 C 6.500178 5.970747 5.560331 5.113777 11.274189 19 C 5.738713 5.446313 4.776190 5.062182 11.470809 20 C 4.827307 4.349557 3.566900 4.539914 11.489790 21 C 5.803855 4.365337 3.776259 2.407746 9.942121 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185051 7.243852 7.167197 2.301982 7.770077 24 C 9.314521 7.569932 7.250276 1.377212 6.861947 25 C 10.647169 8.982329 8.575868 2.457462 5.387564 26 C 11.821605 10.041540 9.746351 3.742174 4.826969 27 C 13.057444 11.341235 10.977087 4.877123 3.506036 28 C 13.241722 11.693385 11.178230 5.071625 2.591407 29 C 12.212089 10.805462 10.180847 4.217513 3.507909 30 C 10.884265 9.434224 8.843469 2.833377 4.829400 31 C 14.601942 13.098168 12.545891 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130205 7.348906 14.522737 34 H 5.891919 4.292576 4.494133 4.143771 11.261408 35 H 7.545160 7.054335 6.641087 5.534020 11.012379 36 H 6.065608 4.910971 4.057118 2.556406 9.688555 37 H 10.036435 8.012956 8.054078 3.344586 7.738187 38 H 11.858617 9.955056 9.802343 4.101969 5.627791 39 H 13.965195 12.178636 11.883587 5.842835 3.485909 40 H 12.534160 11.280836 10.550580 4.846628 3.489213 41 H 10.109405 8.807076 8.109415 2.452046 5.647629 42 H 3.933077 3.308094 2.067046 4.951131 12.110998 43 H 4.152173 2.771943 2.082400 5.052840 12.335048 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745275 4.148145 2.689212 1.559069 0.000000 16 C 5.149743 5.060940 3.900204 2.590422 1.483216 17 C 5.901263 5.761782 4.990850 3.821352 2.454761 18 C 6.482982 5.909522 5.304304 4.364450 2.818431 19 C 5.934558 4.986822 4.492690 3.866262 2.424448 20 C 4.979185 3.930342 3.169306 2.667261 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576550 22 C 6.628352 6.181035 3.869447 2.619280 2.688815 23 C 8.499574 8.397462 6.063951 4.791381 4.901579 24 C 8.811912 8.385906 6.018198 4.834594 4.749608 25 C 10.215440 9.658278 7.290319 6.184933 5.985376 26 C 11.294868 10.883309 8.485627 7.339867 7.199686 27 C 12.588263 12.073456 9.681040 8.584642 8.373846 28 C 12.909648 12.179287 9.843979 8.843320 8.524159 29 C 11.984771 11.104882 8.840729 7.917751 7.532752 30 C 10.620406 9.802192 7.516748 6.550376 6.205318 31 C 14.307136 13.514994 11.199294 10.235780 9.880955 32 H 1.080485 3.134299 4.463472 4.898274 5.531672 33 H 3.148315 1.079842 2.883101 4.049063 4.420974 34 H 5.199406 5.468767 4.173129 2.767750 2.221615 35 H 7.550245 6.961059 6.335666 5.358981 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262751 9.314582 7.004136 5.731684 5.879486 38 H 11.217455 11.002311 8.604403 7.405417 7.370687 39 H 13.435946 13.014326 10.604730 9.483076 9.309738 40 H 12.417726 11.380679 9.210506 8.390048 7.932087 41 H 9.948841 8.986730 6.786674 5.913584 5.501549 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185799 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061696 3.635576 2.647831 22 C 3.126719 4.172562 4.688121 4.609440 3.885941 23 C 4.788987 5.656711 6.388802 6.668647 6.161771 24 C 4.881495 5.633270 6.062121 6.221289 5.788947 25 C 6.133649 6.713282 6.954217 7.133642 6.847718 26 C 7.192536 7.748852 8.099853 8.398742 8.144045 27 C 8.398796 8.854464 9.072055 9.367139 9.201471 28 C 8.691157 9.058949 9.053577 9.246736 9.154677 29 C 7.844300 8.196968 8.049630 8.119197 8.028288 30 C 6.538620 6.990716 6.940342 6.985972 6.796465 31 C 10.052830 10.349838 10.260939 10.456587 10.431962 32 H 5.707295 6.396442 7.105503 6.703245 5.843659 33 H 5.499245 6.099100 5.993751 4.899124 3.900054 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376972 3.700228 2.720747 37 H 5.620606 6.437067 7.257037 7.639040 7.172958 38 H 7.232979 7.853196 8.386948 8.761676 8.454702 39 H 9.252362 9.702904 9.991427 10.350707 10.192303 40 H 8.343418 8.616030 8.291125 8.269859 8.245889 41 H 5.998882 6.436911 6.242929 6.143973 5.941647 42 H 4.295639 5.226572 5.241830 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346466 7.349428 9.047314 9.483746 10.918718 33 H 5.014461 6.460418 8.787083 8.611534 9.788019 34 H 2.965861 3.099623 4.347835 4.738505 6.080128 35 H 4.882072 5.318205 6.780137 6.366887 7.077236 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141513 5.894714 4.628747 3.402129 41 H 4.449035 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206920 7.346632 43 H 3.051539 4.062906 6.029330 6.066406 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654644 12.787391 11.411862 33 H 11.073932 12.193846 12.177023 11.026336 9.779112 34 H 6.997234 8.275408 8.737825 8.029933 6.705466 35 H 8.162103 9.020687 8.931284 7.955812 6.972192 36 H 6.257558 7.314513 7.289795 6.190090 4.902502 37 H 2.915355 4.251228 5.292356 5.314225 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624321 9.729928 9.737913 8.631976 7.368870 43 H 8.451768 9.652888 9.877447 8.943519 7.634830 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464033 4.163096 0.000000 34 H 10.130256 5.620926 6.059277 0.000000 35 H 10.053599 8.144775 6.989111 4.186854 0.000000 36 H 8.603519 6.919806 4.897448 3.974545 5.127156 37 H 6.632546 9.730291 9.760056 5.053163 7.592927 38 H 4.580538 11.775566 11.293631 6.878016 8.504215 39 H 2.671744 14.059967 13.175710 9.049511 9.917634 40 H 2.673083 13.269105 11.201510 8.647819 8.139757 41 H 4.596757 10.792083 8.889408 6.311562 6.322150 42 H 11.039104 5.196736 2.577365 4.781785 6.217929 43 H 11.230184 4.791360 3.556573 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621722 2.248049 0.000000 39 H 8.318565 4.700131 2.453234 0.000000 40 H 6.499432 6.335960 4.949131 4.294179 0.000000 41 H 4.083129 4.785244 4.287364 4.948671 2.478736 42 H 2.504246 7.485123 8.874401 10.706407 8.879189 43 H 3.185299 6.905717 8.515501 10.536027 9.359222 41 42 43 41 H 0.000000 42 H 6.531304 0.000000 43 H 6.982071 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185737 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571720010 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2850 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2347 1827. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 1 cycles NFock= 1 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 -0.000000843 0.000000101 -0.000000282 2 9 0.000000348 0.000001381 -0.000000251 3 9 0.000001033 -0.000000198 0.000000348 4 8 -0.000000483 -0.000000081 -0.000000051 5 1 -0.000000451 -0.000000156 -0.000000148 6 7 0.000000306 -0.000000565 0.000000187 7 7 -0.000000049 -0.000000440 0.000000048 8 7 0.000000099 -0.000000596 0.000000281 9 7 -0.000000137 -0.000000089 0.000000080 10 7 -0.000000056 -0.000000007 -0.000000065 11 6 0.000000096 -0.000000292 0.000000064 12 6 0.000000399 -0.000000593 0.000000228 13 6 0.000000016 -0.000000687 0.000000225 14 6 -0.000000033 -0.000000179 0.000000046 15 6 0.000000287 -0.000000009 0.000000038 16 6 0.000000236 0.000000590 -0.000000082 17 6 0.000000504 0.000001042 -0.000000123 18 6 0.000000980 0.000000889 0.000000100 19 6 0.000000961 0.000000533 0.000000194 20 6 0.000000792 0.000000049 0.000000231 21 6 0.000000092 -0.000000249 0.000000016 22 6 -0.000000260 -0.000000085 -0.000000059 23 6 -0.000000871 0.000000189 -0.000000308 24 6 -0.000000452 0.000000063 -0.000000173 25 6 -0.000000407 0.000000048 -0.000000140 26 6 -0.000000822 0.000000196 -0.000000318 27 6 -0.000000746 0.000000175 -0.000000270 28 6 -0.000000224 0.000000034 -0.000000106 29 6 0.000000193 -0.000000123 0.000000076 30 6 0.000000088 -0.000000121 0.000000051 31 6 -0.000000216 0.000000074 0.000000039 32 1 -0.000000165 -0.000000159 0.000000009 33 1 0.000000783 -0.000000761 0.000000433 34 1 -0.000000185 0.000000672 -0.000000225 35 1 0.000001157 0.000001129 0.000000043 36 1 0.000000297 -0.000000443 0.000000207 37 1 -0.000001165 0.000000311 -0.000000423 38 1 -0.000001122 0.000000294 -0.000000400 39 1 -0.000000980 0.000000278 -0.000000346 40 1 0.000000469 -0.000000215 0.000000196 41 1 0.000000317 -0.000000207 0.000000148 42 1 0.000000400 -0.000000832 0.000000307 43 1 -0.000000186 -0.000000959 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001381 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000106 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 Trust test= 0.00D+00 RLast= 6.12D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-3.65671303D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07052 0.92948 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 -0.00000 0.00000 -0.00000 3.29622 R2 3.24240 0.00000 -0.00000 0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 -0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.405098D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681372 5.296134 7.291141 2 9 0 -1.137529 7.905027 3.756139 3 9 0 3.818368 9.714338 3.895163 4 8 0 3.133393 5.687220 4.876693 5 1 0 3.391146 5.429055 3.965714 6 7 0 5.358892 7.366257 0.981250 7 7 0 4.540804 5.973085 2.545043 8 7 0 5.011681 7.104856 3.122680 9 7 0 2.004546 7.550153 8.468184 10 7 0 -0.402243 9.353915 15.460034 11 6 0 4.769143 6.181535 1.262313 12 6 0 5.489056 7.920791 2.171434 13 6 0 4.924411 7.275531 4.563121 14 6 0 3.515675 7.001725 5.052188 15 6 0 2.372615 8.051834 4.905976 16 6 0 1.032755 7.532443 4.538639 17 6 0 0.076646 8.366364 4.096376 18 6 0 0.271839 9.799002 4.214816 19 6 0 1.548656 10.216414 4.189293 20 6 0 2.585990 9.405632 4.365752 21 6 0 3.013395 7.630609 6.283466 22 6 0 2.262693 6.939590 7.351494 23 6 0 1.047642 5.496001 8.873045 24 6 0 1.313247 6.747718 9.348476 25 6 0 0.937735 7.291093 10.666803 26 6 0 0.270478 6.511191 11.617379 27 6 0 -0.076383 7.036767 12.849109 28 6 0 0.242484 8.363436 13.153810 29 6 0 0.909735 9.151783 12.212991 30 6 0 1.251824 8.616339 10.983076 31 6 0 -0.114388 8.912073 14.430056 32 1 0 4.500577 5.453282 0.510671 33 1 0 5.907927 8.892240 2.387984 34 1 0 0.829461 6.475484 4.642598 35 1 0 -0.577649 10.416242 4.500414 36 1 0 3.614111 8.436800 6.691004 37 1 0 0.524777 4.685887 9.358420 38 1 0 0.017916 5.479841 11.399609 39 1 0 -0.593057 6.424989 13.579463 40 1 0 1.156616 10.180309 12.449779 41 1 0 1.768554 9.220230 10.247982 42 1 0 5.254253 8.281113 4.805017 43 1 0 5.585836 6.551668 5.046405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220035 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844446 4.941163 4.201223 0.000000 5 H 3.741585 5.165584 4.307104 0.981309 0.000000 6 N 7.591066 7.084756 4.046923 4.790249 4.065932 7 N 5.582120 6.119037 4.042489 2.738451 1.906827 8 N 5.633693 6.233324 2.971552 2.934999 2.478941 9 N 2.563294 5.674675 5.374585 4.200431 5.166619 10 N 9.356166 11.816137 12.316238 11.745317 12.724532 11 C 6.831180 6.639154 4.507390 3.997970 3.126256 12 C 6.899180 6.813455 2.996540 4.225685 3.718792 13 C 4.677328 6.147731 2.759942 2.414291 2.473311 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709544 3.696591 2.424019 2.484158 2.966558 16 C 3.605281 2.336933 3.596439 2.816347 3.211618 17 C 4.712534 1.342690 3.982211 4.138890 4.430662 18 C 5.632618 2.404963 3.561912 5.053051 5.374808 19 C 5.817924 3.570116 2.343115 4.847423 5.134546 20 C 5.124862 4.060547 1.354810 3.793060 4.076944 21 C 2.870447 4.867531 3.270153 2.402118 3.218930 22 C 1.744284 5.041841 4.697401 2.907093 3.875387 23 C 1.715803 6.063094 7.088766 4.511956 5.438602 24 C 2.544649 6.214491 6.694408 4.943119 5.918670 25 C 3.990984 7.241610 7.747597 6.396772 7.375025 26 C 4.709917 8.107056 9.081866 7.369671 8.334120 27 C 6.083627 9.195760 10.124802 8.699618 9.670739 28 C 6.771235 9.509511 10.016707 9.166796 10.146219 29 C 6.299688 8.789997 8.829660 8.412439 9.382627 30 C 4.983840 7.644841 7.617825 7.029079 7.998678 31 C 8.201456 10.770026 11.273605 10.593135 11.572495 32 H 7.344889 6.952148 5.484232 4.581056 3.628877 33 H 7.405180 7.244646 2.704383 4.915675 4.562572 34 H 3.021820 2.588137 4.470169 2.446276 2.848757 35 H 6.253546 2.678360 4.492657 6.023045 6.396035 36 H 3.736232 5.610196 3.080674 3.329115 4.064904 37 H 2.446172 6.671707 8.122822 5.281422 6.152206 38 H 4.436254 8.101803 9.417596 7.231711 8.163581 39 H 6.781618 9.949104 11.138499 9.495733 10.454182 40 H 7.123348 9.274664 8.971260 9.024806 9.977319 41 H 4.914167 7.233194 6.693593 6.572343 7.514832 42 H 5.277915 6.488179 2.223451 3.351338 3.508536 43 H 4.675473 6.978539 3.801550 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633502 6.149436 0.000000 10 N 15.709126 14.235895 13.659398 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206125 14.606442 13 C 3.609266 2.432315 1.453140 4.883702 12.305919 14 C 4.483622 2.897372 2.443701 3.775356 11.366887 15 C 4.979090 3.820503 3.322888 3.616142 10.990150 16 C 5.603400 4.325787 4.244953 4.047964 11.164849 17 C 6.213400 5.297464 5.185948 4.847236 11.416537 18 C 6.500177 5.970749 5.560331 5.113778 11.274193 19 C 5.738713 5.446315 4.776191 5.062182 11.470812 20 C 4.827307 4.349559 3.566900 4.539914 11.489791 21 C 5.803855 4.365338 3.776259 2.407746 9.942121 22 C 7.095667 5.406098 5.046495 1.298624 8.870134 23 C 9.185051 7.243852 7.167197 2.301982 7.770077 24 C 9.314521 7.569932 7.250276 1.377212 6.861947 25 C 10.647169 8.982329 8.575868 2.457462 5.387564 26 C 11.821604 10.041540 9.746351 3.742174 4.826969 27 C 13.057444 11.341235 10.977087 4.877123 3.506036 28 C 13.241722 11.693385 11.178230 5.071625 2.591407 29 C 12.212089 10.805462 10.180846 4.217513 3.507909 30 C 10.884265 9.434224 8.843468 2.833377 4.829400 31 C 14.601942 13.098168 12.545891 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130205 7.348905 14.522737 34 H 5.891918 4.292576 4.494133 4.143772 11.261411 35 H 7.545160 7.054337 6.641087 5.534021 11.012383 36 H 6.065608 4.910972 4.057119 2.556406 9.688555 37 H 10.036435 8.012955 8.054078 3.344586 7.738187 38 H 11.858617 9.955056 9.802343 4.101969 5.627791 39 H 13.965194 12.178636 11.883587 5.842835 3.485909 40 H 12.534160 11.280836 10.550579 4.846628 3.489213 41 H 10.109404 8.807076 8.109415 2.452046 5.647629 42 H 3.933077 3.308094 2.067046 4.951130 12.110997 43 H 4.152173 2.771942 2.082400 5.052839 12.335046 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610770 1.516144 0.000000 15 C 4.745276 4.148144 2.689212 1.559069 0.000000 16 C 5.149743 5.060938 3.900204 2.590422 1.483216 17 C 5.901264 5.761781 4.990850 3.821352 2.454761 18 C 6.482984 5.909521 5.304304 4.364450 2.818431 19 C 5.934559 4.986822 4.492690 3.866262 2.424448 20 C 4.979186 3.930341 3.169306 2.667261 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576550 22 C 6.628352 6.181035 3.869447 2.619280 2.688815 23 C 8.499574 8.397461 6.063951 4.791381 4.901579 24 C 8.811912 8.385906 6.018198 4.834594 4.749609 25 C 10.215440 9.658278 7.290319 6.184933 5.985376 26 C 11.294868 10.883308 8.485626 7.339867 7.199687 27 C 12.588263 12.073456 9.681040 8.584642 8.373847 28 C 12.909648 12.179286 9.843978 8.843320 8.524160 29 C 11.984771 11.104882 8.840727 7.917751 7.532754 30 C 10.620406 9.802191 7.516747 6.550376 6.205319 31 C 14.307136 13.514993 11.199293 10.235780 9.880956 32 H 1.080485 3.134299 4.463472 4.898274 5.531673 33 H 3.148315 1.079842 2.883101 4.049062 4.420973 34 H 5.199406 5.468766 4.173129 2.767750 2.221615 35 H 7.550246 6.961058 6.335666 5.358981 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004136 5.731684 5.879486 38 H 11.217455 11.002310 8.604404 7.405417 7.370687 39 H 13.435946 13.014325 10.604730 9.483076 9.309738 40 H 12.417726 11.380678 9.210504 8.390048 7.932088 41 H 9.948841 8.986729 6.786673 5.913583 5.501551 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185800 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635576 2.647831 22 C 3.126720 4.172562 4.688121 4.609440 3.885941 23 C 4.788987 5.656711 6.388802 6.668647 6.161771 24 C 4.881496 5.633271 6.062122 6.221289 5.788948 25 C 6.133651 6.713284 6.954218 7.133643 6.847719 26 C 7.192536 7.748852 8.099854 8.398743 8.144045 27 C 8.398797 8.854466 9.072056 9.367140 9.201472 28 C 8.691159 9.058952 9.053580 9.246738 9.154678 29 C 7.844303 8.196972 8.049634 8.119199 8.028289 30 C 6.538623 6.990719 6.940346 6.985974 6.796466 31 C 10.052833 10.349842 10.260942 10.456589 10.431963 32 H 5.707296 6.396444 7.105505 6.703248 5.843661 33 H 5.499243 6.099097 5.993748 4.899122 3.900052 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376972 3.700228 2.720747 37 H 5.620606 6.437067 7.257036 7.639040 7.172957 38 H 7.232979 7.853195 8.386947 8.761675 8.454702 39 H 9.252363 9.702906 9.991428 10.350707 10.192303 40 H 8.343421 8.616035 8.291130 8.269863 8.245891 41 H 5.998885 6.436916 6.242934 6.143977 5.941649 42 H 4.295639 5.226572 5.241830 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704826 4.230439 32 H 6.346466 7.349428 9.047314 9.483746 10.918718 33 H 5.014460 6.460418 8.787083 8.611533 9.788019 34 H 2.965861 3.099624 4.347835 4.738506 6.080130 35 H 4.882072 5.318205 6.780136 6.366888 7.077238 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141513 5.894714 4.628747 3.402129 41 H 4.449035 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206920 7.346632 43 H 3.051539 4.062905 6.029329 6.066405 7.330789 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254925 13.654644 12.787391 11.411862 33 H 11.073931 12.193845 12.177022 11.026335 9.779111 34 H 6.997235 8.275410 8.737827 8.029936 6.705469 35 H 8.162103 9.020688 8.931287 7.955817 6.972197 36 H 6.257558 7.314513 7.289795 6.190089 4.902501 37 H 2.915355 4.251228 5.292356 5.314225 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624321 9.729928 9.737913 8.631975 7.368869 43 H 8.451767 9.652887 9.877445 8.943516 7.634828 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464032 4.163096 0.000000 34 H 10.130259 5.620927 6.059275 0.000000 35 H 10.053603 8.144777 6.989109 4.186854 0.000000 36 H 8.603518 6.919806 4.897448 3.974545 5.127156 37 H 6.632546 9.730290 9.760055 5.053163 7.592926 38 H 4.580538 11.775565 11.293630 6.878016 8.504214 39 H 2.671745 14.059967 13.175710 9.049512 9.917635 40 H 2.673083 13.269106 11.201509 8.647823 8.139763 41 H 4.596757 10.792084 8.889407 6.311565 6.322156 42 H 11.039103 5.196736 2.577365 4.781785 6.217929 43 H 11.230182 4.791359 3.556574 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621722 2.248049 0.000000 39 H 8.318565 4.700131 2.453234 0.000000 40 H 6.499431 6.335960 4.949131 4.294179 0.000000 41 H 4.083129 4.785244 4.287364 4.948671 2.478736 42 H 2.504247 7.485123 8.874402 10.706407 8.879188 43 H 3.185299 6.905717 8.515501 10.536027 9.359219 41 42 43 41 H 0.000000 42 H 6.531302 0.000000 43 H 6.982068 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185736 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571252343 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2641. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2412 1997. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2641. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3194 1147. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 1 cycles NFock= 1 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 -0.000000760 0.000000133 -0.000000253 2 9 0.000000348 0.000001431 -0.000000197 3 9 0.000000888 -0.000000295 0.000000330 4 8 -0.000000460 -0.000000145 -0.000000124 5 1 -0.000000519 -0.000000099 -0.000000092 6 7 0.000000474 -0.000000447 0.000000247 7 7 -0.000000341 -0.000000297 0.000000016 8 7 0.000000184 -0.000000594 0.000000137 9 7 -0.000000161 -0.000000077 -0.000000077 10 7 -0.000000184 0.000000064 -0.000000056 11 6 -0.000000127 -0.000000294 0.000000069 12 6 0.000000625 -0.000000734 0.000000372 13 6 0.000000136 -0.000000705 0.000000181 14 6 -0.000000055 -0.000000332 0.000000050 15 6 0.000000320 0.000000220 0.000000058 16 6 0.000000171 0.000000599 -0.000000109 17 6 0.000000474 0.000000948 -0.000000108 18 6 0.000000961 0.000000889 0.000000086 19 6 0.000001172 0.000000464 0.000000213 20 6 0.000000833 0.000000116 0.000000181 21 6 0.000000063 -0.000000225 0.000000104 22 6 -0.000000234 -0.000000090 -0.000000046 23 6 -0.000000833 0.000000166 -0.000000288 24 6 -0.000000490 0.000000039 -0.000000138 25 6 -0.000000386 0.000000040 -0.000000117 26 6 -0.000000676 0.000000148 -0.000000212 27 6 -0.000000622 0.000000188 -0.000000212 28 6 -0.000000264 0.000000038 -0.000000066 29 6 0.000000013 -0.000000088 0.000000046 30 6 -0.000000026 -0.000000072 0.000000013 31 6 -0.000000103 -0.000000017 -0.000000095 32 1 -0.000000225 -0.000000144 -0.000000033 33 1 0.000000833 -0.000000840 0.000000431 34 1 -0.000000193 0.000000662 -0.000000213 35 1 0.000001128 0.000001166 0.000000069 36 1 0.000000304 -0.000000475 0.000000192 37 1 -0.000001169 0.000000305 -0.000000412 38 1 -0.000001038 0.000000267 -0.000000368 39 1 -0.000000910 0.000000268 -0.000000337 40 1 0.000000388 -0.000000196 0.000000153 41 1 0.000000261 -0.000000186 0.000000115 42 1 0.000000406 -0.000000834 0.000000323 43 1 -0.000000202 -0.000000967 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001431 RMS 0.000000458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000095 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= 1.36D-12 DEPred=-6.41D-12 R=-2.13D-01 Trust test=-2.13D-01 RLast= 6.29D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.79087821D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58211 0.41789 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 -0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 0.00000 0.00000 2.74604 R13 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0.00000 0.00000 0.00000 -0.00000 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.758817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681392 5.296125 7.291148 2 9 0 -1.137531 7.905025 3.756163 3 9 0 3.818369 9.714335 3.895163 4 8 0 3.133398 5.687216 4.876692 5 1 0 3.391141 5.429056 3.965709 6 7 0 5.358887 7.366265 0.981243 7 7 0 4.540786 5.973095 2.545031 8 7 0 5.011676 7.104858 3.122672 9 7 0 2.004556 7.550149 8.468186 10 7 0 -0.402273 9.353929 15.460017 11 6 0 4.769125 6.181548 1.262302 12 6 0 5.489059 7.920793 2.171429 13 6 0 4.924413 7.275527 4.563114 14 6 0 3.515680 7.001721 5.052187 15 6 0 2.372619 8.051830 4.905981 16 6 0 1.032758 7.532440 4.538651 17 6 0 0.076647 8.366362 4.096394 18 6 0 0.271841 9.798999 4.214835 19 6 0 1.548658 10.216412 4.189305 20 6 0 2.585992 9.405629 4.365758 21 6 0 3.013406 7.630603 6.283468 22 6 0 2.262707 6.939584 7.351498 23 6 0 1.047659 5.495994 8.873051 24 6 0 1.313257 6.747713 9.348478 25 6 0 0.937740 7.291092 10.666802 26 6 0 0.270473 6.511194 11.617375 27 6 0 -0.076396 7.036774 12.849101 28 6 0 0.242472 8.363443 13.153801 29 6 0 0.909732 9.151785 12.212987 30 6 0 1.251829 8.616338 10.983075 31 6 0 -0.114410 8.912083 14.430043 32 1 0 4.500549 5.453301 0.510657 33 1 0 5.907941 8.892235 2.387983 34 1 0 0.829464 6.475480 4.642610 35 1 0 -0.577646 10.416239 4.500438 36 1 0 3.614124 8.436794 6.691004 37 1 0 0.524797 4.685880 9.358427 38 1 0 0.017908 5.479844 11.399605 39 1 0 -0.593078 6.424999 13.579453 40 1 0 1.156614 10.180312 12.449774 41 1 0 1.768566 9.220226 10.247983 42 1 0 5.254258 8.281108 4.805012 43 1 0 5.585841 6.551663 5.046393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220039 0.000000 3 F 5.968246 5.277676 0.000000 4 O 2.844446 4.941163 4.201223 0.000000 5 H 3.741585 5.165578 4.307101 0.981309 0.000000 6 N 7.591071 7.084764 4.046920 4.790253 4.065937 7 N 5.582119 6.119026 4.042477 2.738450 1.906827 8 N 5.633694 6.233324 2.971548 2.935000 2.478944 9 N 2.563294 5.674663 5.374584 4.200432 5.166619 10 N 9.356166 11.816096 12.316232 11.745319 12.724533 11 C 6.831182 6.639148 4.507380 3.997972 3.126259 12 C 6.899183 6.813466 2.996541 4.225689 3.718798 13 C 4.677327 6.147732 2.759942 2.414291 2.473313 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484159 2.966555 16 C 3.605284 2.336933 3.596439 2.816348 3.211613 17 C 4.712538 1.342690 3.982211 4.138890 4.430656 18 C 5.632621 2.404963 3.561912 5.053051 5.374803 19 C 5.817926 3.570116 2.343115 4.847424 5.134541 20 C 5.124864 4.060547 1.354810 3.793060 4.076940 21 C 2.870447 4.867530 3.270154 2.402118 3.218929 22 C 1.744284 5.041837 4.697401 2.907093 3.875387 23 C 1.715803 6.063087 7.088766 4.511957 5.438602 24 C 2.544649 6.214477 6.694406 4.943120 5.918671 25 C 3.990984 7.241587 7.747595 6.396773 7.375026 26 C 4.709917 8.107027 9.081863 7.369674 8.334122 27 C 6.083627 9.195726 10.124798 8.699620 9.670740 28 C 6.771235 9.509477 10.016702 9.166798 10.146220 29 C 6.299688 8.789969 8.829656 8.412440 9.382627 30 C 4.983840 7.644819 7.617822 7.029080 7.998678 31 C 8.201456 10.769988 11.273600 10.593137 11.572496 32 H 7.344891 6.952137 5.484219 4.581057 3.628879 33 H 7.405185 7.244665 2.704395 4.915680 4.562578 34 H 3.021823 2.588137 4.470169 2.446277 2.848753 35 H 6.253550 2.678360 4.492657 6.023045 6.396030 36 H 3.736231 5.610195 3.080675 3.329115 4.064904 37 H 2.446171 6.671701 8.122822 5.281423 6.152207 38 H 4.436254 8.101774 9.417594 7.231713 8.163583 39 H 6.781618 9.949066 11.138495 9.495736 10.454184 40 H 7.123348 9.274637 8.971256 9.024807 9.977319 41 H 4.914167 7.233179 6.693591 6.572343 7.514831 42 H 5.277913 6.488180 2.223453 3.351337 3.508538 43 H 4.675471 6.978539 3.801551 2.605867 2.691623 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206075 6.633500 6.149437 0.000000 10 N 15.709127 14.235896 13.659402 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439639 12 C 1.319465 2.198255 1.341084 7.206128 14.606445 13 C 3.609266 2.432316 1.453140 4.883704 12.305927 14 C 4.483625 2.897369 2.443700 3.775356 11.366889 15 C 4.979093 3.820494 3.322886 3.616138 10.990139 16 C 5.603406 4.325776 4.244952 4.047956 11.164828 17 C 6.213406 5.297451 5.185946 4.847225 11.416505 18 C 6.500181 5.970735 5.560329 5.113768 11.274158 19 C 5.738714 5.446302 4.776187 5.062175 11.470787 20 C 4.827307 4.349546 3.566897 4.539910 11.489778 21 C 5.803856 4.365334 3.776258 2.407746 9.942121 22 C 7.095670 5.406095 5.046495 1.298624 8.870133 23 C 9.185055 7.243852 7.167199 2.301982 7.770077 24 C 9.314524 7.569932 7.250277 1.377212 6.861947 25 C 10.647171 8.982328 8.575870 2.457462 5.387564 26 C 11.821608 10.041541 9.746355 3.742174 4.826969 27 C 13.057447 11.341236 10.977091 4.877123 3.506036 28 C 13.241723 11.693386 11.178233 5.071625 2.591407 29 C 12.212089 10.805461 10.180848 4.217512 3.507909 30 C 10.884266 9.434222 8.843469 2.833377 4.829400 31 C 14.601943 13.098168 12.545894 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599362 16.209131 33 H 2.146849 3.227252 2.130205 7.348910 14.522742 34 H 5.891925 4.292569 4.494133 4.143764 11.261391 35 H 7.545163 7.054324 6.641084 5.534009 11.012341 36 H 6.065608 4.910968 4.057117 2.556408 9.688558 37 H 10.036439 8.012956 8.054079 3.344586 7.738187 38 H 11.858622 9.955059 9.802347 4.101969 5.627791 39 H 13.965198 12.178639 11.883592 5.842835 3.485909 40 H 12.534159 11.280834 10.550580 4.846628 3.489212 41 H 10.109404 8.807073 8.109414 2.452045 5.647629 42 H 3.933077 3.308093 2.067045 4.951132 12.111004 43 H 4.152171 2.771947 2.082400 5.052846 12.335063 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075173 3.610774 1.516144 0.000000 15 C 4.745271 4.148150 2.689211 1.559069 0.000000 16 C 5.149738 5.060947 3.900204 2.590422 1.483215 17 C 5.901257 5.761790 4.990850 3.821352 2.454760 18 C 6.482975 5.909529 5.304304 4.364450 2.818431 19 C 5.934549 4.986828 4.492690 3.866262 2.424448 20 C 4.979177 3.930346 3.169305 2.667261 1.473139 21 C 5.513113 4.808527 2.595698 1.470995 1.576550 22 C 6.628352 6.181038 3.869447 2.619280 2.688814 23 C 8.499576 8.397465 6.063952 4.791382 4.901577 24 C 8.811913 8.385909 6.018201 4.834594 4.749605 25 C 10.215440 9.658281 7.290323 6.184934 5.985370 26 C 11.294869 10.883313 8.485633 7.339869 7.199679 27 C 12.588264 12.073461 9.681047 8.584643 8.373838 28 C 12.909647 12.179290 9.843985 8.843321 8.524152 29 C 11.984770 11.104884 8.840733 7.917751 7.532746 30 C 10.620404 9.802194 7.516751 6.550377 6.205312 31 C 14.307136 13.514997 11.199301 10.235781 9.880946 32 H 1.080485 3.134299 4.463472 4.898272 5.531665 33 H 3.148315 1.079842 2.883101 4.049067 4.420984 34 H 5.199405 5.468775 4.173129 2.767750 2.221615 35 H 7.550237 6.961066 6.335665 5.358981 3.802493 36 H 5.990907 4.920183 2.755597 2.180561 2.208130 37 H 9.262753 9.314586 7.004137 5.731684 5.879485 38 H 11.217458 11.002316 8.604410 7.405419 7.370680 39 H 13.435948 13.014331 10.604738 9.483077 9.309729 40 H 12.417724 11.380680 9.210509 8.390048 7.932080 41 H 9.948838 8.986730 6.786675 5.913583 5.501546 42 H 4.146601 2.668467 1.085590 2.172690 2.892508 43 H 3.888875 3.185796 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641399 3.734860 4.061695 3.635576 2.647831 22 C 3.126717 4.172559 4.688119 4.609439 3.885940 23 C 4.788983 5.656706 6.388797 6.668645 6.161770 24 C 4.881487 5.633260 6.062111 6.221282 5.788944 25 C 6.133638 6.713266 6.954200 7.133630 6.847712 26 C 7.192521 7.748830 8.099831 8.398727 8.144037 27 C 8.398779 8.854440 9.072029 9.367121 9.201461 28 C 8.691141 9.058925 9.053552 9.246719 9.154668 29 C 7.844288 8.196950 8.049610 8.119182 8.028280 30 C 6.538611 6.990702 6.940327 6.985961 6.796459 31 C 10.052813 10.349812 10.260911 10.456567 10.431951 32 H 5.707288 6.396432 7.105491 6.703233 5.843649 33 H 5.499257 6.099115 5.993766 4.899138 3.900066 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387562 4.376971 3.700228 2.720747 37 H 5.620603 6.437063 7.257033 7.639038 7.172957 38 H 7.232964 7.853173 8.386925 8.761661 8.454694 39 H 9.252344 9.702877 9.991398 10.350687 10.192292 40 H 8.343407 8.616013 8.291106 8.269845 8.245882 41 H 5.998876 6.436903 6.242920 6.143967 5.941644 42 H 4.295639 5.226572 5.241830 4.225632 2.928674 43 H 4.685114 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540080 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346463 7.349427 9.047315 9.483745 10.918717 33 H 5.014465 6.460423 8.787087 8.611538 9.788024 34 H 2.965860 3.099620 4.347831 4.738498 6.080118 35 H 4.882071 5.318202 6.780131 6.366875 7.077216 36 H 1.084846 2.122314 4.471731 3.899891 4.927741 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306634 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141512 5.894714 4.628747 3.402129 41 H 4.449034 3.719560 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206921 7.346635 43 H 3.051540 4.062907 6.029332 6.066412 7.330799 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931969 13.254924 13.654642 12.787387 11.411859 33 H 11.073937 12.193852 12.177028 11.026339 9.779116 34 H 6.997220 8.275392 8.737810 8.029922 6.705457 35 H 8.162076 9.020655 8.931252 7.955787 6.972174 36 H 6.257561 7.314516 7.289798 6.190092 4.902503 37 H 2.915355 4.251228 5.292357 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624326 9.729933 9.737918 8.631979 7.368872 43 H 8.451780 9.652902 9.877460 8.943529 7.634837 31 32 33 34 35 31 C 0.000000 32 H 15.066862 0.000000 33 H 13.464038 4.163097 0.000000 34 H 10.130240 5.620922 6.059289 0.000000 35 H 10.053563 8.144763 6.989126 4.186854 0.000000 36 H 8.603522 6.919803 4.897450 3.974544 5.127155 37 H 6.632546 9.730292 9.760060 5.053160 7.592922 38 H 4.580538 11.775567 11.293637 6.878001 8.504187 39 H 2.671744 14.059967 13.175717 9.049493 9.917598 40 H 2.673083 13.269101 11.201512 8.647809 8.139733 41 H 4.596757 10.792079 8.889410 6.311556 6.322138 42 H 11.039110 5.196735 2.577365 4.781785 6.217929 43 H 11.230198 4.791363 3.556567 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621725 2.248049 0.000000 39 H 8.318569 4.700131 2.453234 0.000000 40 H 6.499433 6.335961 4.949131 4.294179 0.000000 41 H 4.083130 4.785245 4.287364 4.948671 2.478736 42 H 2.504245 7.485123 8.874407 10.706414 8.879191 43 H 3.185300 6.905720 8.515514 10.536043 9.359231 41 42 43 41 H 0.000000 42 H 6.531303 0.000000 43 H 6.982075 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185744 0.0636832 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3576191901 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000022 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 578. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2342 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 3286 1791. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000798 0.000000083 -0.000000291 2 9 0.000000390 0.000001425 -0.000000262 3 9 0.000001013 -0.000000264 0.000000318 4 8 -0.000000547 -0.000000098 -0.000000025 5 1 -0.000000424 -0.000000135 -0.000000186 6 7 0.000000342 -0.000000518 0.000000319 7 7 -0.000000117 -0.000000478 0.000000002 8 7 0.000000205 -0.000000552 0.000000283 9 7 -0.000000176 -0.000000112 0.000000042 10 7 -0.000000032 -0.000000010 -0.000000028 11 6 0.000000074 -0.000000301 0.000000036 12 6 0.000000408 -0.000000582 0.000000139 13 6 0.000000006 -0.000000691 0.000000185 14 6 -0.000000045 -0.000000194 0.000000075 15 6 0.000000347 0.000000005 0.000000041 16 6 0.000000118 0.000000614 -0.000000076 17 6 0.000000482 0.000000976 -0.000000079 18 6 0.000000974 0.000000922 0.000000012 19 6 0.000000984 0.000000414 0.000000204 20 6 0.000000840 0.000000172 0.000000302 21 6 0.000000112 -0.000000232 0.000000085 22 6 -0.000000325 -0.000000054 -0.000000044 23 6 -0.000000907 0.000000222 -0.000000300 24 6 -0.000000421 0.000000061 -0.000000168 25 6 -0.000000437 0.000000034 -0.000000151 26 6 -0.000000715 0.000000174 -0.000000270 27 6 -0.000000654 0.000000051 -0.000000286 28 6 -0.000000206 0.000000018 -0.000000128 29 6 0.000000130 -0.000000073 -0.000000066 30 6 -0.000000023 -0.000000066 -0.000000001 31 6 -0.000000273 0.000000125 0.000000113 32 1 -0.000000171 -0.000000165 -0.000000006 33 1 0.000000783 -0.000000811 0.000000430 34 1 -0.000000179 0.000000671 -0.000000222 35 1 0.000001152 0.000001143 0.000000040 36 1 0.000000309 -0.000000466 0.000000202 37 1 -0.000001148 0.000000320 -0.000000420 38 1 -0.000001053 0.000000286 -0.000000363 39 1 -0.000000918 0.000000255 -0.000000301 40 1 0.000000425 -0.000000179 0.000000190 41 1 0.000000259 -0.000000199 0.000000144 42 1 0.000000418 -0.000000821 0.000000325 43 1 -0.000000205 -0.000000968 0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001425 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000062 Search for a local minimum. Step number 184 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -1.18D-11 DEPred=-1.76D-11 R= 6.72D-01 Trust test= 6.72D-01 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-8.94842844D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.92605 0.07395 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 -0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.531690D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681353 5.296140 7.291134 2 9 0 -1.137525 7.905046 3.756119 3 9 0 3.818378 9.714340 3.895169 4 8 0 3.133383 5.687222 4.876691 5 1 0 3.391143 5.429055 3.965716 6 7 0 5.358894 7.366248 0.981256 7 7 0 4.540815 5.973073 2.545050 8 7 0 5.011684 7.104848 3.122686 9 7 0 2.004538 7.550155 8.468182 10 7 0 -0.402226 9.353904 15.460045 11 6 0 4.769153 6.181522 1.262321 12 6 0 5.489054 7.920786 2.171439 13 6 0 4.924408 7.275525 4.563126 14 6 0 3.515669 7.001725 5.052188 15 6 0 2.372613 8.051840 4.905973 16 6 0 1.032753 7.532454 4.538630 17 6 0 0.076650 8.366379 4.096363 18 6 0 0.271847 9.799016 4.214804 19 6 0 1.548666 10.216423 4.189288 20 6 0 2.585996 9.405638 4.365752 21 6 0 3.013388 7.630611 6.283465 22 6 0 2.262681 6.939594 7.351490 23 6 0 1.047625 5.496006 8.873039 24 6 0 1.313237 6.747720 9.348473 25 6 0 0.937732 7.291093 10.666803 26 6 0 0.270509 6.511178 11.617393 27 6 0 -0.076347 7.036752 12.849125 28 6 0 0.242491 8.363431 13.153815 29 6 0 0.909708 9.151789 12.212983 30 6 0 1.251792 8.616348 10.983065 31 6 0 -0.114377 8.912065 14.430064 32 1 0 4.500593 5.453266 0.510679 33 1 0 5.907917 8.892237 2.387987 34 1 0 0.829455 6.475495 4.642588 35 1 0 -0.577640 10.416258 4.500397 36 1 0 3.614106 8.436800 6.691005 37 1 0 0.524755 4.685895 9.358412 38 1 0 0.017973 5.479819 11.399634 39 1 0 -0.592995 6.424964 13.579491 40 1 0 1.156567 10.180323 12.449762 41 1 0 1.768497 9.220248 10.247961 42 1 0 5.254254 8.281106 4.805022 43 1 0 5.585829 6.551660 5.046414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220037 0.000000 3 F 5.968244 5.277676 0.000000 4 O 2.844445 4.941162 4.201224 0.000000 5 H 3.741585 5.165588 4.307108 0.981309 0.000000 6 N 7.591061 7.084746 4.046926 4.790245 4.065927 7 N 5.582120 6.119049 4.042501 2.738453 1.906827 8 N 5.633692 6.233324 2.971558 2.934998 2.478938 9 N 2.563294 5.674685 5.374585 4.200430 5.166619 10 N 9.356167 11.816164 12.316239 11.745316 12.724531 11 C 6.831178 6.639157 4.507401 3.997968 3.126254 12 C 6.899176 6.813443 2.996538 4.225681 3.718788 13 C 4.677328 6.147731 2.759943 2.414291 2.473308 14 C 3.359556 4.914062 2.964558 1.380167 1.915522 15 C 3.709543 3.696591 2.424019 2.484158 2.966562 16 C 3.605281 2.336933 3.596439 2.816347 3.211623 17 C 4.712536 1.342690 3.982211 4.138889 4.430666 18 C 5.632619 2.404962 3.561912 5.053051 5.374813 19 C 5.817924 3.570115 2.343115 4.847423 5.134550 20 C 5.124861 4.060547 1.354810 3.793060 4.076948 21 C 2.870447 4.867532 3.270152 2.402118 3.218930 22 C 1.744284 5.041844 4.697400 2.907092 3.875387 23 C 1.715803 6.063103 7.088766 4.511955 5.438601 24 C 2.544649 6.214504 6.694407 4.943118 5.918670 25 C 3.990984 7.241628 7.747598 6.396770 7.375024 26 C 4.709917 8.107099 9.081870 7.369668 8.334118 27 C 6.083626 9.195803 10.124806 8.699615 9.670737 28 C 6.771235 9.509534 10.016708 9.166794 10.146218 29 C 6.299688 8.789998 8.829657 8.412439 9.382627 30 C 4.983840 7.644837 7.617822 7.029079 7.998678 31 C 8.201456 10.770052 11.273607 10.593134 11.572494 32 H 7.344887 6.952157 5.484245 4.581055 3.628876 33 H 7.405174 7.244625 2.704372 4.915670 4.562567 34 H 3.021821 2.588137 4.470169 2.446275 2.848761 35 H 6.253548 2.678359 4.492657 6.023045 6.396040 36 H 3.736232 5.610198 3.080671 3.329114 4.064904 37 H 2.446172 6.671716 8.122822 5.281421 6.152206 38 H 4.436253 8.101865 9.417602 7.231706 8.163577 39 H 6.781617 9.949160 11.138505 9.495729 10.454179 40 H 7.123348 9.274652 8.971256 9.024807 9.977321 41 H 4.914168 7.233169 6.693587 6.572345 7.514834 42 H 5.277916 6.488179 2.223451 3.351338 3.508535 43 H 4.675471 6.978539 3.801551 2.605869 2.691616 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206070 6.633504 6.149436 0.000000 10 N 15.709125 14.235896 13.659396 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439641 12 C 1.319465 2.198256 1.341084 7.206122 14.606439 13 C 3.609266 2.432315 1.453140 4.883700 12.305914 14 C 4.483620 2.897377 2.443701 3.775355 11.366887 15 C 4.979087 3.820514 3.322890 3.616145 10.990156 16 C 5.603394 4.325798 4.244954 4.047970 11.164862 17 C 6.213393 5.297476 5.185949 4.847244 11.416558 18 C 6.500172 5.970762 5.560334 5.113787 11.274215 19 C 5.738711 5.446329 4.776195 5.062187 11.470827 20 C 4.827306 4.349572 3.566905 4.539916 11.489798 21 C 5.803853 4.365342 3.776260 2.407746 9.942121 22 C 7.095664 5.406100 5.046495 1.298624 8.870134 23 C 9.185046 7.243853 7.167196 2.301982 7.770077 24 C 9.314517 7.569934 7.250274 1.377211 6.861947 25 C 10.647166 8.982330 8.575866 2.457462 5.387564 26 C 11.821600 10.041537 9.746345 3.742173 4.826969 27 C 13.057440 11.341233 10.977082 4.877123 3.506037 28 C 13.241720 11.693386 11.178228 5.071625 2.591408 29 C 12.212088 10.805466 10.180849 4.217513 3.507910 30 C 10.884265 9.434228 8.843471 2.833378 4.829401 31 C 14.601941 13.098169 12.545889 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599366 16.209138 33 H 2.146849 3.227253 2.130206 7.348900 14.522732 34 H 5.891911 4.292585 4.494133 4.143777 11.261423 35 H 7.545154 7.054351 6.641090 5.534032 11.012413 36 H 6.065608 4.910975 4.057120 2.556405 9.688553 37 H 10.036430 8.012955 8.054076 3.344586 7.738187 38 H 11.858610 9.955051 9.802333 4.101968 5.627792 39 H 13.965189 12.178632 11.883579 5.842834 3.485910 40 H 12.534161 11.280842 10.550584 4.846629 3.489213 41 H 10.109406 8.807084 8.109422 2.452047 5.647630 42 H 3.933078 3.308094 2.067046 4.951130 12.110993 43 H 4.152175 2.771937 2.082399 5.052834 12.335035 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075175 3.610767 1.516144 0.000000 15 C 4.745281 4.148138 2.689213 1.559069 0.000000 16 C 5.149747 5.060930 3.900204 2.590422 1.483216 17 C 5.901269 5.761770 4.990850 3.821352 2.454761 18 C 6.482991 5.909512 5.304305 4.364450 2.818432 19 C 5.934568 4.986815 4.492691 3.866262 2.424448 20 C 4.979195 3.930336 3.169307 2.667261 1.473139 21 C 5.513117 4.808522 2.595698 1.470995 1.576550 22 C 6.628353 6.181031 3.869446 2.619280 2.688816 23 C 8.499572 8.397457 6.063949 4.791381 4.901580 24 C 8.811912 8.385902 6.018195 4.834593 4.749612 25 C 10.215440 9.658274 7.290315 6.184932 5.985380 26 C 11.294866 10.883302 8.485616 7.339865 7.199697 27 C 12.588261 12.073450 9.681030 8.584639 8.373857 28 C 12.909648 12.179283 9.843974 8.843319 8.524166 29 C 11.984774 11.104881 8.840729 7.917751 7.532753 30 C 10.620408 9.802191 7.516750 6.550377 6.205317 31 C 14.307138 13.514990 11.199289 10.235780 9.880962 32 H 1.080485 3.134299 4.463471 4.898276 5.531681 33 H 3.148315 1.079842 2.883102 4.049056 4.420961 34 H 5.199408 5.468757 4.173129 2.767750 2.221615 35 H 7.550253 6.961049 6.335667 5.358982 3.802494 36 H 5.990911 4.920180 2.755597 2.180561 2.208130 37 H 9.262748 9.314578 7.004134 5.731684 5.879488 38 H 11.217451 11.002301 8.604388 7.405413 7.370702 39 H 13.435943 13.014317 10.604717 9.483072 9.309751 40 H 12.417730 11.380680 9.210510 8.390050 7.932084 41 H 9.948845 8.986732 6.786683 5.913586 5.501542 42 H 4.146602 2.668468 1.085590 2.172690 2.892509 43 H 3.888871 3.185804 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734862 4.061697 3.635576 2.647831 22 C 3.126722 4.172565 4.688125 4.609442 3.885941 23 C 4.788992 5.656719 6.388809 6.668651 6.161772 24 C 4.881503 5.633282 6.062133 6.221296 5.788950 25 C 6.133660 6.713299 6.954234 7.133652 6.847723 26 C 7.192559 7.748886 8.099889 8.398766 8.144057 27 C 8.398819 8.854499 9.072091 9.367164 9.201484 28 C 8.691170 9.058970 9.053600 9.246752 9.154685 29 C 7.844302 8.196973 8.049635 8.119199 8.028288 30 C 6.538620 6.990716 6.940342 6.985970 6.796463 31 C 10.052845 10.349862 10.260964 10.456604 10.431970 32 H 5.707304 6.396454 7.105517 6.703261 5.843673 33 H 5.499227 6.099078 5.993730 4.899105 3.900038 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387564 4.376974 3.700229 2.720746 37 H 5.620610 6.437073 7.257042 7.639043 7.172959 38 H 7.233012 7.853243 8.386995 8.761708 8.454719 39 H 9.252392 9.702950 9.991473 10.350739 10.192320 40 H 8.343414 8.616025 8.291119 8.269854 8.245885 41 H 5.998869 6.436893 6.242909 6.143957 5.941637 42 H 4.295639 5.226572 5.241831 4.225632 2.928674 43 H 4.685115 5.877657 6.282937 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861817 3.587525 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027534 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509851 4.953685 3.761356 2.419432 30 C 5.114796 4.125741 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704826 4.230439 32 H 6.346469 7.349430 9.047313 9.483747 10.918719 33 H 5.014454 6.460412 8.787077 8.611528 9.788013 34 H 2.965861 3.099626 4.347840 4.738513 6.080139 35 H 4.882074 5.318209 6.780145 6.366901 7.077257 36 H 1.084846 2.122314 4.471729 3.899888 4.927737 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306631 4.853568 2.728393 2.737251 2.159562 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926185 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719562 4.034854 2.670156 2.141784 42 H 2.762321 4.151345 6.480839 6.206918 7.346629 43 H 3.051538 4.062903 6.029325 6.066399 7.330780 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418753 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254926 13.654646 12.787394 11.411865 33 H 11.073922 12.193837 12.177017 11.026333 9.779110 34 H 6.997257 8.275430 8.737838 8.029936 6.705466 35 H 8.162146 9.020732 8.931313 7.955819 6.972193 36 H 6.257552 7.314508 7.289793 6.190091 4.902504 37 H 2.915356 4.251228 5.292356 5.314224 4.314689 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624312 9.729919 9.737910 8.631979 7.368874 43 H 8.451747 9.652868 9.877435 8.943517 7.634831 31 32 33 34 35 31 C 0.000000 32 H 15.066868 0.000000 33 H 13.464028 4.163096 0.000000 34 H 10.130270 5.620932 6.059261 0.000000 35 H 10.053631 8.144789 6.989090 4.186854 0.000000 36 H 8.603517 6.919809 4.897444 3.974545 5.127159 37 H 6.632546 9.730288 9.760050 5.053168 7.592934 38 H 4.580539 11.775564 11.293618 6.878048 8.504272 39 H 2.671745 14.059967 13.175699 9.049539 9.917692 40 H 2.673083 13.269110 11.201509 8.647816 8.139751 41 H 4.596757 10.792088 8.889408 6.311551 6.322127 42 H 11.039100 5.196736 2.577366 4.781785 6.217931 43 H 11.230171 4.791356 3.556582 4.774094 7.295314 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621714 2.248050 0.000000 39 H 8.318559 4.700132 2.453234 0.000000 40 H 6.499435 6.335959 4.949132 4.294179 0.000000 41 H 4.083136 4.785243 4.287364 4.948672 2.478736 42 H 2.504248 7.485123 8.874387 10.706395 8.879195 43 H 3.185298 6.905713 8.515472 10.536001 9.359226 41 42 43 41 H 0.000000 42 H 6.531315 0.000000 43 H 6.982082 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185730 0.0636831 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3566949662 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000060 0.000040 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2008 776. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2848 1711. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 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 -0.000000829 0.000000148 -0.000000184 2 9 0.000000351 0.000001384 -0.000000232 3 9 0.000000977 -0.000000256 0.000000362 4 8 -0.000000336 -0.000000190 -0.000000356 5 1 -0.000000576 -0.000000102 0.000000065 6 7 0.000000521 -0.000000457 0.000000141 7 7 -0.000000205 -0.000000273 0.000000064 8 7 0.000000050 -0.000000559 0.000000083 9 7 -0.000000064 -0.000000109 -0.000000081 10 7 -0.000000138 0.000000023 -0.000000023 11 6 -0.000000105 -0.000000417 0.000000157 12 6 0.000000495 -0.000000690 0.000000477 13 6 0.000000156 -0.000000701 0.000000194 14 6 -0.000000102 -0.000000263 0.000000076 15 6 0.000000347 0.000000204 0.000000074 16 6 0.000000219 0.000000644 -0.000000110 17 6 0.000000465 0.000000924 -0.000000105 18 6 0.000000993 0.000000925 0.000000115 19 6 0.000001209 0.000000525 0.000000205 20 6 0.000000675 0.000000002 0.000000106 21 6 0.000000015 -0.000000206 0.000000041 22 6 -0.000000133 -0.000000060 -0.000000078 23 6 -0.000000790 0.000000136 -0.000000306 24 6 -0.000000577 0.000000020 -0.000000128 25 6 -0.000000368 0.000000070 -0.000000100 26 6 -0.000000758 0.000000182 -0.000000302 27 6 -0.000000678 0.000000317 -0.000000105 28 6 -0.000000292 -0.000000000 -0.000000039 29 6 0.000000059 -0.000000075 0.000000214 30 6 0.000000032 -0.000000186 0.000000036 31 6 -0.000000068 -0.000000029 -0.000000260 32 1 -0.000000216 -0.000000162 -0.000000037 33 1 0.000000801 -0.000000781 0.000000453 34 1 -0.000000194 0.000000639 -0.000000213 35 1 0.000001128 0.000001146 0.000000057 36 1 0.000000284 -0.000000459 0.000000200 37 1 -0.000001205 0.000000299 -0.000000410 38 1 -0.000001092 0.000000269 -0.000000396 39 1 -0.000000927 0.000000295 -0.000000372 40 1 0.000000400 -0.000000240 0.000000153 41 1 0.000000282 -0.000000174 0.000000092 42 1 0.000000369 -0.000000813 0.000000308 43 1 -0.000000174 -0.000000951 0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001384 RMS 0.000000461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000044 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= -4.55D-13 DEPred=-2.53D-11 R= 1.80D-02 Trust test= 1.80D-02 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-2.85156843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 -0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R20 2.06580 -0.00000 0.00000 0.00000 0.00000 2.06580 R21 2.94621 -0.00000 0.00000 -0.00000 -0.00000 2.94621 R22 2.77978 0.00000 0.00000 -0.00000 -0.00000 2.77978 R23 2.80287 -0.00000 0.00000 0.00000 0.00000 2.80287 R24 2.78383 -0.00000 0.00000 -0.00000 -0.00000 2.78383 R25 2.97925 0.00000 0.00000 0.00000 0.00000 2.97925 R26 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74146 0.00000 0.00000 0.00000 0.00000 2.74146 R29 2.53896 0.00000 0.00000 -0.00000 -0.00000 2.53896 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51026 -0.00000 0.00000 -0.00000 -0.00000 2.51026 R32 2.79126 0.00000 0.00000 0.00000 0.00000 2.79126 R33 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R34 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78647 0.00000 0.00000 0.00000 0.00000 2.78647 R37 2.64364 0.00000 0.00000 -0.00000 -0.00000 2.64364 R38 2.64221 -0.00000 0.00000 -0.00000 -0.00000 2.64221 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R41 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R44 2.71040 -0.00000 0.00000 -0.00000 -0.00000 2.71040 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R47 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A1 1.55224 0.00000 0.00000 0.00000 0.00000 1.55224 A2 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A3 1.79634 -0.00000 0.00000 -0.00000 -0.00000 1.79634 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.90655 0.00000 0.00000 0.00000 0.00000 1.90655 A6 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A7 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28238 A8 1.95571 0.00000 0.00000 0.00000 0.00000 1.95571 A9 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A10 2.15801 0.00000 0.00000 -0.00000 -0.00000 2.15801 A11 2.12562 0.00000 0.00000 0.00000 0.00000 2.12562 A12 1.92730 -0.00000 0.00000 0.00000 0.00000 1.92730 A13 2.21085 0.00000 0.00000 0.00000 0.00000 2.21085 A14 2.14501 -0.00000 0.00000 -0.00000 -0.00000 2.14501 A15 1.93301 -0.00000 0.00000 -0.00000 -0.00000 1.93301 A16 1.88749 0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A19 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A20 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A21 1.96963 -0.00000 0.00000 0.00000 0.00000 1.96963 A22 2.01142 0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 0.00000 0.00000 0.00000 0.00000 2.00318 A24 2.12862 -0.00000 0.00000 -0.00000 -0.00000 2.12862 A25 2.10606 -0.00000 0.00000 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0.00000 3.14116 D97 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00097 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D101 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D103 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D104 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D105 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D106 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D108 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.021265D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681372 5.296134 7.291141 2 9 0 -1.137530 7.905025 3.756140 3 9 0 3.818366 9.714338 3.895161 4 8 0 3.133395 5.687220 4.876693 5 1 0 3.391147 5.429056 3.965714 6 7 0 5.358894 7.366257 0.981251 7 7 0 4.540806 5.973085 2.545044 8 7 0 5.011681 7.104857 3.122680 9 7 0 2.004546 7.550153 8.468184 10 7 0 -0.402241 9.353914 15.460035 11 6 0 4.769145 6.181534 1.262314 12 6 0 5.489056 7.920793 2.171434 13 6 0 4.924410 7.275532 4.563121 14 6 0 3.515675 7.001725 5.052188 15 6 0 2.372614 8.051833 4.905975 16 6 0 1.032754 7.532441 4.538638 17 6 0 0.076645 8.366363 4.096377 18 6 0 0.271837 9.799000 4.214818 19 6 0 1.548654 10.216413 4.189293 20 6 0 2.585988 9.405631 4.365751 21 6 0 3.013394 7.630609 6.283466 22 6 0 2.262693 6.939590 7.351494 23 6 0 1.047642 5.496001 8.873045 24 6 0 1.313246 6.747718 9.348475 25 6 0 0.937735 7.291094 10.666802 26 6 0 0.270474 6.511193 11.617377 27 6 0 -0.076386 7.036769 12.849107 28 6 0 0.242485 8.363436 13.153810 29 6 0 0.909739 9.151782 12.212993 30 6 0 1.251828 8.616338 10.983077 31 6 0 -0.114387 8.912073 14.430056 32 1 0 4.500581 5.453280 0.510672 33 1 0 5.907925 8.892242 2.387984 34 1 0 0.829461 6.475482 4.642597 35 1 0 -0.577651 10.416239 4.500417 36 1 0 3.614110 8.436801 6.691003 37 1 0 0.524776 4.685888 9.358420 38 1 0 0.017907 5.479844 11.399606 39 1 0 -0.593064 6.424992 13.579460 40 1 0 1.156624 10.180307 12.449782 41 1 0 1.768561 9.220228 10.247984 42 1 0 5.254252 8.281115 4.805016 43 1 0 5.585837 6.551671 5.046405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220034 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844447 4.941164 4.201223 0.000000 5 H 3.741586 5.165585 4.307104 0.981309 0.000000 6 N 7.591067 7.084759 4.046922 4.790249 4.065932 7 N 5.582120 6.119040 4.042488 2.738451 1.906827 8 N 5.633694 6.233325 2.971551 2.934999 2.478941 9 N 2.563294 5.674675 5.374587 4.200432 5.166619 10 N 9.356166 11.816136 12.316239 11.745318 12.724532 11 C 6.831181 6.639157 4.507390 3.997970 3.126256 12 C 6.899180 6.813456 2.996538 4.225685 3.718792 13 C 4.677329 6.147731 2.759941 2.414291 2.473311 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709543 3.696591 2.424019 2.484158 2.966558 16 C 3.605281 2.336933 3.596439 2.816348 3.211618 17 C 4.712533 1.342690 3.982211 4.138891 4.430662 18 C 5.632616 2.404963 3.561912 5.053051 5.374808 19 C 5.817923 3.570116 2.343115 4.847423 5.134546 20 C 5.124862 4.060546 1.354810 3.793059 4.076943 21 C 2.870447 4.867531 3.270154 2.402118 3.218930 22 C 1.744284 5.041840 4.697402 2.907093 3.875387 23 C 1.715803 6.063092 7.088767 4.511957 5.438602 24 C 2.544649 6.214489 6.694409 4.943120 5.918671 25 C 3.990984 7.241608 7.747599 6.396772 7.375025 26 C 4.709917 8.107052 9.081867 7.369672 8.334121 27 C 6.083627 9.195757 10.124803 8.699619 9.670739 28 C 6.771235 9.509510 10.016708 9.166796 10.146219 29 C 6.299688 8.789999 8.829661 8.412439 9.382627 30 C 4.983840 7.644843 7.617827 7.029079 7.998678 31 C 8.201456 10.770026 11.273607 10.593135 11.572495 32 H 7.344889 6.952152 5.484232 4.581055 3.628877 33 H 7.405180 7.244645 2.704382 4.915675 4.562572 34 H 3.021821 2.588137 4.470168 2.446277 2.848757 35 H 6.253544 2.678360 4.492657 6.023045 6.396035 36 H 3.736232 5.610196 3.080675 3.329115 4.064904 37 H 2.446172 6.671705 8.122823 5.281423 6.152207 38 H 4.436254 8.101797 9.417597 7.231712 8.163582 39 H 6.781618 9.949099 11.138500 9.495734 10.454183 40 H 7.123348 9.274668 8.971262 9.024806 9.977319 41 H 4.914167 7.233199 6.693595 6.572343 7.514831 42 H 5.277916 6.488178 2.223450 3.351338 3.508537 43 H 4.675474 6.978540 3.801550 2.605869 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633502 6.149436 0.000000 10 N 15.709126 14.235895 13.659397 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439640 12 C 1.319465 2.198255 1.341084 7.206125 14.606441 13 C 3.609266 2.432315 1.453140 4.883701 12.305918 14 C 4.483623 2.897372 2.443700 3.775356 11.366887 15 C 4.979091 3.820503 3.322887 3.616143 10.990151 16 C 5.603402 4.325787 4.244953 4.047965 11.164850 17 C 6.213403 5.297466 5.185948 4.847235 11.416536 18 C 6.500180 5.970751 5.560332 5.113777 11.274191 19 C 5.738715 5.446316 4.776191 5.062182 11.470811 20 C 4.827308 4.349559 3.566899 4.539915 11.489792 21 C 5.803855 4.365338 3.776259 2.407746 9.942121 22 C 7.095668 5.406098 5.046495 1.298624 8.870134 23 C 9.185051 7.243853 7.167198 2.301982 7.770077 24 C 9.314521 7.569933 7.250276 1.377212 6.861947 25 C 10.647169 8.982329 8.575867 2.457462 5.387564 26 C 11.821605 10.041540 9.746351 3.742174 4.826969 27 C 13.057444 11.341235 10.977088 4.877123 3.506036 28 C 13.241722 11.693385 11.178229 5.071625 2.591407 29 C 12.212089 10.805462 10.180846 4.217513 3.507910 30 C 10.884265 9.434224 8.843467 2.833377 4.829401 31 C 14.601942 13.098168 12.545890 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130205 7.348905 14.522736 34 H 5.891918 4.292576 4.494132 4.143773 11.261413 35 H 7.545163 7.054339 6.641087 5.534019 11.012381 36 H 6.065609 4.910972 4.057118 2.556406 9.688554 37 H 10.036435 8.012956 8.054078 3.344586 7.738187 38 H 11.858618 9.955058 9.802344 4.101969 5.627791 39 H 13.965195 12.178637 11.883587 5.842835 3.485909 40 H 12.534160 11.280835 10.550578 4.846628 3.489213 41 H 10.109404 8.807075 8.109413 2.452046 5.647630 42 H 3.933077 3.308094 2.067046 4.951130 12.110996 43 H 4.152172 2.771942 2.082400 5.052839 12.335045 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540738 0.000000 14 C 4.075174 3.610770 1.516144 0.000000 15 C 4.745276 4.148144 2.689211 1.559068 0.000000 16 C 5.149744 5.060938 3.900204 2.590422 1.483216 17 C 5.901266 5.761782 4.990850 3.821352 2.454761 18 C 6.482987 5.909522 5.304304 4.364449 2.818431 19 C 5.934561 4.986822 4.492689 3.866261 2.424448 20 C 4.979187 3.930340 3.169305 2.667260 1.473139 21 C 5.513116 4.808525 2.595698 1.470995 1.576550 22 C 6.628352 6.181035 3.869447 2.619280 2.688815 23 C 8.499574 8.397462 6.063952 4.791382 4.901579 24 C 8.811913 8.385906 6.018198 4.834594 4.749609 25 C 10.215440 9.658278 7.290319 6.184933 5.985377 26 C 11.294868 10.883309 8.485627 7.339868 7.199686 27 C 12.588263 12.073456 9.681040 8.584642 8.373847 28 C 12.909648 12.179286 9.843977 8.843320 8.524161 29 C 11.984772 11.104881 8.840726 7.917750 7.532755 30 C 10.620406 9.802191 7.516745 6.550376 6.205320 31 C 14.307137 13.514993 11.199293 10.235780 9.880957 32 H 1.080485 3.134299 4.463472 4.898274 5.531674 33 H 3.148315 1.079842 2.883101 4.049061 4.420972 34 H 5.199407 5.468765 4.173129 2.767750 2.221615 35 H 7.550249 6.961059 6.335665 5.358981 3.802493 36 H 5.990910 4.920182 2.755597 2.180561 2.208130 37 H 9.262751 9.314582 7.004137 5.731685 5.879486 38 H 11.217456 11.002311 8.604406 7.405418 7.370686 39 H 13.435946 13.014326 10.604731 9.483076 9.309737 40 H 12.417726 11.380677 9.210502 8.390048 7.932090 41 H 9.948841 8.986728 6.786671 5.913583 5.501553 42 H 4.146602 2.668468 1.085590 2.172690 2.892507 43 H 3.888873 3.185800 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061694 3.635575 2.647831 22 C 3.126720 4.172561 4.688120 4.609439 3.885941 23 C 4.788986 5.656710 6.388799 6.668646 6.161771 24 C 4.881496 5.633270 6.062120 6.221288 5.788948 25 C 6.133651 6.713283 6.954216 7.133641 6.847719 26 C 7.192535 7.748849 8.099850 8.398740 8.144044 27 C 8.398796 8.854463 9.072052 9.367138 9.201471 28 C 8.691160 9.058951 9.053578 9.246737 9.154679 29 C 7.844305 8.196974 8.049635 8.119200 8.028291 30 C 6.538625 6.990721 6.940346 6.985975 6.796468 31 C 10.052834 10.349841 10.260941 10.456588 10.431963 32 H 5.707298 6.396447 7.105509 6.703250 5.843662 33 H 5.499242 6.099097 5.993748 4.899121 3.900051 34 H 1.081341 2.107253 3.397016 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387562 4.376970 3.700227 2.720747 37 H 5.620605 6.437065 7.257034 7.639038 7.172957 38 H 7.232976 7.853190 8.386941 8.761671 8.454701 39 H 9.252362 9.702901 9.991422 10.350704 10.192302 40 H 8.343424 8.616038 8.291132 8.269865 8.245893 41 H 5.998889 6.436919 6.242937 6.143979 5.941652 42 H 4.295638 5.226571 5.241828 4.225629 2.928672 43 H 4.685115 5.877657 6.282936 5.519404 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540080 1.474534 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346466 7.349429 9.047314 9.483746 10.918719 33 H 5.014460 6.460417 8.787083 8.611533 9.788018 34 H 2.965862 3.099625 4.347835 4.738507 6.080131 35 H 4.882070 5.318203 6.780133 6.366884 7.077234 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853570 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651818 3.402507 40 H 6.926183 6.141513 5.894714 4.628747 3.402129 41 H 4.449034 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480840 6.206920 7.346632 43 H 3.051539 4.062905 6.029331 6.066406 7.330789 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931969 13.254926 13.654645 12.787391 11.411863 33 H 11.073931 12.193845 12.177022 11.026334 9.779110 34 H 6.997235 8.275410 8.737829 8.029939 6.705471 35 H 8.162097 9.020683 8.931284 7.955816 6.972197 36 H 6.257558 7.314513 7.289794 6.190088 4.902501 37 H 2.915355 4.251228 5.292357 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624322 9.729928 9.737912 8.631974 7.368868 43 H 8.451769 9.652889 9.877445 8.943514 7.634826 31 32 33 34 35 31 C 0.000000 32 H 15.066866 0.000000 33 H 13.464032 4.163097 0.000000 34 H 10.130261 5.620927 6.059274 0.000000 35 H 10.053600 8.144782 6.989108 4.186854 0.000000 36 H 8.603518 6.919807 4.897447 3.974546 5.127154 37 H 6.632546 9.730291 9.760055 5.053164 7.592922 38 H 4.580538 11.775566 11.293631 6.878014 8.504205 39 H 2.671744 14.059967 13.175710 9.049511 9.917627 40 H 2.673083 13.269106 11.201507 8.647826 8.139765 41 H 4.596757 10.792084 8.889405 6.311569 6.322158 42 H 11.039103 5.196736 2.577365 4.781784 6.217927 43 H 11.230181 4.791359 3.556574 4.774095 7.295312 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621723 2.248049 0.000000 39 H 8.318566 4.700132 2.453234 0.000000 40 H 6.499429 6.335960 4.949131 4.294179 0.000000 41 H 4.083127 4.785244 4.287364 4.948671 2.478736 42 H 2.504246 7.485124 8.874404 10.706408 8.879185 43 H 3.185298 6.905719 8.515505 10.536029 9.359216 41 42 43 41 H 0.000000 42 H 6.531300 0.000000 43 H 6.982064 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185736 0.0636831 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571344695 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000039 -0.000029 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1020. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2030 775. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1020. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3415 2669. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 3 cycles NFock= 3 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 -0.000000786 0.000000072 -0.000000373 2 9 0.000000213 0.000001375 -0.000000278 3 9 0.000000711 -0.000000285 0.000000396 4 8 -0.000000578 -0.000000084 0.000000140 5 1 -0.000000388 -0.000000173 -0.000000309 6 7 0.000000235 -0.000000657 0.000000294 7 7 -0.000000206 -0.000000487 -0.000000030 8 7 0.000000099 -0.000000682 0.000000394 9 7 -0.000000234 -0.000000149 0.000000101 10 7 -0.000000114 0.000000082 0.000000050 11 6 0.000000132 -0.000000064 -0.000000026 12 6 0.000000597 -0.000000612 0.000000040 13 6 0.000000041 -0.000000681 0.000000313 14 6 0.000000068 -0.000000201 -0.000000026 15 6 0.000000144 0.000000148 0.000000054 16 6 0.000000244 0.000000568 -0.000000047 17 6 0.000000667 0.000000951 -0.000000028 18 6 0.000000813 0.000000844 -0.000000021 19 6 0.000001182 0.000000517 0.000000196 20 6 0.000001158 0.000000124 0.000000237 21 6 0.000000080 -0.000000241 0.000000044 22 6 -0.000000329 -0.000000071 -0.000000007 23 6 -0.000000886 0.000000264 -0.000000229 24 6 -0.000000375 0.000000136 -0.000000187 25 6 -0.000000424 0.000000020 -0.000000130 26 6 -0.000000704 0.000000196 -0.000000231 27 6 -0.000000613 0.000000123 -0.000000319 28 6 -0.000000252 0.000000135 -0.000000005 29 6 0.000000059 -0.000000155 -0.000000018 30 6 -0.000000021 -0.000000054 0.000000034 31 6 -0.000000136 -0.000000089 -0.000000217 32 1 -0.000000177 -0.000000132 0.000000037 33 1 0.000000807 -0.000000787 0.000000431 34 1 -0.000000200 0.000000725 -0.000000216 35 1 0.000001098 0.000001193 0.000000069 36 1 0.000000308 -0.000000474 0.000000199 37 1 -0.000001151 0.000000301 -0.000000430 38 1 -0.000001019 0.000000284 -0.000000354 39 1 -0.000000889 0.000000248 -0.000000318 40 1 0.000000388 -0.000000193 0.000000149 41 1 0.000000225 -0.000000200 0.000000146 42 1 0.000000408 -0.000000864 0.000000304 43 1 -0.000000196 -0.000000971 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001375 RMS 0.000000461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000066 Search for a local minimum. Step number 186 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 1.32D-11 DEPred=-1.02D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-8.52883418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24781 0.75219 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 -0.00000 0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 -0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 -0.00000 0.00000 1.85441 R6 2.60814 0.00000 -0.00000 0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 -0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 0.00000 0.00000 -0.00000 0.00000 2.45404 R14 2.60255 -0.00000 -0.00000 0.00000 -0.00000 2.60255 R15 2.18665 0.00000 -0.00000 0.00000 -0.00000 2.18665 R16 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 R17 2.04061 0.00000 -0.00000 0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05147 -0.00000 -0.00000 0.00000 -0.00000 2.05147 R20 2.06580 0.00000 -0.00000 0.00000 0.00000 2.06580 R21 2.94621 0.00000 0.00000 -0.00000 0.00000 2.94621 R22 2.77978 0.00000 0.00000 -0.00000 -0.00000 2.77978 R23 2.80287 -0.00000 -0.00000 -0.00000 -0.00000 2.80287 R24 2.78383 0.00000 0.00000 -0.00000 0.00000 2.78383 R25 2.97925 -0.00000 -0.00000 -0.00000 -0.00000 2.97925 R26 2.53897 0.00000 0.00000 -0.00000 0.00000 2.53897 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.74146 0.00000 -0.00000 0.00000 -0.00000 2.74146 R29 2.53896 0.00000 0.00000 0.00000 0.00000 2.53896 R30 2.05640 0.00000 -0.00000 0.00000 0.00000 2.05640 R31 2.51026 0.00000 0.00000 0.00000 0.00000 2.51026 R32 2.79126 0.00000 -0.00000 0.00000 0.00000 2.79126 R33 2.05006 -0.00000 0.00000 -0.00000 0.00000 2.05006 R34 2.57958 -0.00000 -0.00000 -0.00000 -0.00000 2.57958 R35 2.03991 -0.00000 -0.00000 0.00000 -0.00000 2.03991 R36 2.78647 -0.00000 -0.00000 0.00000 -0.00000 2.78647 R37 2.64364 -0.00000 0.00000 -0.00000 -0.00000 2.64364 R38 2.64221 -0.00000 0.00000 -0.00000 -0.00000 2.64221 R39 2.61418 -0.00000 -0.00000 0.00000 -0.00000 2.61418 R40 2.04832 -0.00000 -0.00000 0.00000 0.00000 2.04832 R41 2.64195 0.00000 0.00000 -0.00000 0.00000 2.64195 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.64011 -0.00000 0.00000 -0.00000 0.00000 2.64011 R44 2.71040 -0.00000 0.00000 -0.00000 0.00000 2.71040 R45 2.61604 -0.00000 -0.00000 0.00000 -0.00000 2.61604 R46 2.04831 -0.00000 0.00000 -0.00000 0.00000 2.04831 R47 2.04585 -0.00000 -0.00000 0.00000 -0.00000 2.04585 A1 1.55224 -0.00000 -0.00000 0.00000 -0.00000 1.55224 A2 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A3 1.79634 0.00000 0.00000 -0.00000 -0.00000 1.79634 A4 1.79499 -0.00000 -0.00000 -0.00000 -0.00000 1.79499 A5 1.90655 -0.00000 -0.00000 0.00000 -0.00000 1.90655 A6 2.09413 0.00000 -0.00000 0.00000 0.00000 2.09413 A7 2.28238 0.00000 0.00000 -0.00000 -0.00000 2.28238 A8 1.95571 -0.00000 -0.00000 0.00000 -0.00000 1.95571 A9 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 -0.00000 0.00000 -0.00000 0.00000 2.15801 A11 2.12562 -0.00000 -0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 0.00000 -0.00000 0.00000 0.00000 1.92730 A13 2.21085 -0.00000 -0.00000 0.00000 -0.00000 2.21085 A14 2.14501 -0.00000 0.00000 -0.00000 0.00000 2.14501 A15 1.93301 0.00000 0.00000 -0.00000 0.00000 1.93301 A16 1.88749 0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 -0.00000 -0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 -0.00000 0.00000 1.95813 A19 1.87549 -0.00000 -0.00000 0.00000 -0.00000 1.87549 A20 1.90818 -0.00000 -0.00000 0.00000 -0.00000 1.90818 A21 1.96963 -0.00000 -0.00000 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D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.547062D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681368 5.296134 7.291139 2 9 0 -1.137527 7.905042 3.756139 3 9 0 3.818377 9.714336 3.895166 4 8 0 3.133388 5.687219 4.876691 5 1 0 3.391139 5.429055 3.965712 6 7 0 5.358894 7.366254 0.981251 7 7 0 4.540798 5.973083 2.545041 8 7 0 5.011680 7.104851 3.122680 9 7 0 2.004546 7.550152 8.468184 10 7 0 -0.402246 9.353914 15.460033 11 6 0 4.769139 6.181534 1.262312 12 6 0 5.489060 7.920786 2.171436 13 6 0 4.924410 7.275524 4.563121 14 6 0 3.515673 7.001723 5.052188 15 6 0 2.372617 8.051836 4.905977 16 6 0 1.032755 7.532450 4.538639 17 6 0 0.076650 8.366375 4.096377 18 6 0 0.271847 9.799012 4.214818 19 6 0 1.548666 10.216420 4.189295 20 6 0 2.585997 9.405634 4.365755 21 6 0 3.013396 7.630607 6.283467 22 6 0 2.262692 6.939590 7.351493 23 6 0 1.047638 5.496001 8.873044 24 6 0 1.313245 6.747717 9.348475 25 6 0 0.937735 7.291092 10.666802 26 6 0 0.270502 6.511182 11.617389 27 6 0 -0.076359 7.036758 12.849119 28 6 0 0.242482 8.363435 13.153809 29 6 0 0.909708 9.151791 12.212980 30 6 0 1.251798 8.616347 10.983065 31 6 0 -0.114391 8.912072 14.430055 32 1 0 4.500570 5.453283 0.510668 33 1 0 5.907934 8.892232 2.387987 34 1 0 0.829457 6.475491 4.642598 35 1 0 -0.577639 10.416254 4.500415 36 1 0 3.614115 8.436796 6.691005 37 1 0 0.524769 4.685889 9.358417 38 1 0 0.017962 5.479824 11.399629 39 1 0 -0.593014 6.424973 13.579482 40 1 0 1.156570 10.180324 12.449760 41 1 0 1.768509 9.220244 10.247963 42 1 0 5.254256 8.281105 4.805018 43 1 0 5.585834 6.551659 5.046404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220038 0.000000 3 F 5.968245 5.277676 0.000000 4 O 2.844445 4.941163 4.201223 0.000000 5 H 3.741584 5.165583 4.307104 0.981309 0.000000 6 N 7.591066 7.084757 4.046923 4.790250 4.065932 7 N 5.582119 6.119036 4.042488 2.738451 1.906827 8 N 5.633693 6.233324 2.971552 2.934999 2.478941 9 N 2.563294 5.674675 5.374585 4.200431 5.166619 10 N 9.356166 11.816133 12.316238 11.745317 12.724532 11 C 6.831180 6.639153 4.507390 3.997970 3.126256 12 C 6.899180 6.813456 2.996540 4.225686 3.718793 13 C 4.677327 6.147731 2.759942 2.414291 2.473311 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709544 3.696591 2.424019 2.484158 2.966558 16 C 3.605283 2.336933 3.596439 2.816347 3.211618 17 C 4.712537 1.342690 3.982211 4.138890 4.430661 18 C 5.632620 2.404963 3.561912 5.053051 5.374807 19 C 5.817925 3.570116 2.343115 4.847423 5.134545 20 C 5.124863 4.060547 1.354810 3.793060 4.076943 21 C 2.870447 4.867531 3.270153 2.402118 3.218930 22 C 1.744284 5.041841 4.697401 2.907093 3.875387 23 C 1.715803 6.063096 7.088766 4.511956 5.438601 24 C 2.544649 6.214492 6.694408 4.943119 5.918670 25 C 3.990984 7.241610 7.747597 6.396772 7.375025 26 C 4.709917 8.107074 9.081869 7.369670 8.334119 27 C 6.083626 9.195775 10.124804 8.699617 9.670738 28 C 6.771235 9.509508 10.016707 9.166796 10.146219 29 C 6.299688 8.789978 8.829657 8.412440 9.382627 30 C 4.983840 7.644821 7.617822 7.029080 7.998678 31 C 8.201456 10.770023 11.273605 10.593135 11.572495 32 H 7.344889 6.952147 5.484231 4.581056 3.628878 33 H 7.405180 7.244647 2.704385 4.915675 4.562573 34 H 3.021821 2.588137 4.470169 2.446276 2.848757 35 H 6.253549 2.678360 4.492657 6.023045 6.396034 36 H 3.736232 5.610197 3.080673 3.329115 4.064904 37 H 2.446172 6.671708 8.122822 5.281422 6.152206 38 H 4.436253 8.101837 9.417601 7.231708 8.163579 39 H 6.781618 9.949128 11.138503 9.495731 10.454181 40 H 7.123348 9.274633 8.971256 9.024808 9.977320 41 H 4.914167 7.233159 6.693588 6.572345 7.514834 42 H 5.277915 6.488179 2.223451 3.351337 3.508537 43 H 4.675471 6.978539 3.801550 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633502 6.149436 0.000000 10 N 15.709127 14.235896 13.659398 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439641 12 C 1.319465 2.198255 1.341084 7.206126 14.606442 13 C 3.609266 2.432315 1.453140 4.883702 12.305920 14 C 4.483623 2.897372 2.443701 3.775356 11.366888 15 C 4.979091 3.820503 3.322888 3.616142 10.990149 16 C 5.603402 4.325786 4.244953 4.047964 11.164847 17 C 6.213401 5.297463 5.185947 4.847236 11.416534 18 C 6.500178 5.970748 5.560331 5.113779 11.274191 19 C 5.738713 5.446314 4.776190 5.062183 11.470811 20 C 4.827307 4.349558 3.566900 4.539915 11.489790 21 C 5.803855 4.365337 3.776259 2.407746 9.942121 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185051 7.243852 7.167197 2.301982 7.770076 24 C 9.314521 7.569932 7.250275 1.377211 6.861947 25 C 10.647169 8.982328 8.575867 2.457462 5.387564 26 C 11.821604 10.041538 9.746348 3.742173 4.826969 27 C 13.057443 11.341233 10.977085 4.877123 3.506036 28 C 13.241722 11.693385 11.178230 5.071625 2.591407 29 C 12.212090 10.805464 10.180850 4.217513 3.507909 30 C 10.884267 9.434226 8.843472 2.833377 4.829400 31 C 14.601943 13.098168 12.545891 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130206 7.348906 14.522738 34 H 5.891920 4.292577 4.494133 4.143771 11.261408 35 H 7.545160 7.054336 6.641086 5.534023 11.012382 36 H 6.065608 4.910971 4.057118 2.556407 9.688556 37 H 10.036435 8.012955 8.054078 3.344586 7.738186 38 H 11.858616 9.955053 9.802337 4.101968 5.627791 39 H 13.965194 12.178634 11.883583 5.842834 3.485909 40 H 12.534162 11.280839 10.550584 4.846629 3.489213 41 H 10.109407 8.807080 8.109421 2.452047 5.647629 42 H 3.933077 3.308094 2.067046 4.951131 12.110998 43 H 4.152173 2.771943 2.082400 5.052840 12.335048 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745276 4.148145 2.689212 1.559069 0.000000 16 C 5.149744 5.060940 3.900204 2.590422 1.483215 17 C 5.901263 5.761782 4.990850 3.821352 2.454761 18 C 6.482983 5.909522 5.304304 4.364450 2.818431 19 C 5.934558 4.986822 4.492690 3.866262 2.424448 20 C 4.979185 3.930341 3.169306 2.667261 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576550 22 C 6.628352 6.181035 3.869446 2.619280 2.688815 23 C 8.499574 8.397461 6.063950 4.791381 4.901579 24 C 8.811912 8.385906 6.018198 4.834593 4.749609 25 C 10.215440 9.658278 7.290319 6.184933 5.985376 26 C 11.294867 10.883307 8.485622 7.339866 7.199691 27 C 12.588262 12.073455 9.681036 8.584641 8.373850 28 C 12.909648 12.179287 9.843979 8.843320 8.524160 29 C 11.984772 11.104884 8.840733 7.917752 7.532749 30 C 10.620407 9.802194 7.516752 6.550378 6.205313 31 C 14.307137 13.514994 11.199294 10.235780 9.880955 32 H 1.080485 3.134299 4.463472 4.898274 5.531673 33 H 3.148315 1.079842 2.883101 4.049062 4.420974 34 H 5.199407 5.468767 4.173129 2.767750 2.221615 35 H 7.550245 6.961059 6.335666 5.358982 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004135 5.731684 5.879486 38 H 11.217454 11.002307 8.604395 7.405414 7.370696 39 H 13.435945 13.014323 10.604724 9.483074 9.309744 40 H 12.417728 11.380682 9.210513 8.390050 7.932080 41 H 9.948842 8.986734 6.786684 5.913586 5.501540 42 H 4.146601 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185799 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061696 3.635576 2.647831 22 C 3.126720 4.172562 4.688122 4.609441 3.885941 23 C 4.788988 5.656713 6.388804 6.668649 6.161772 24 C 4.881496 5.633272 6.062124 6.221291 5.788948 25 C 6.133650 6.713284 6.954220 7.133644 6.847719 26 C 7.192546 7.748867 8.099870 8.398754 8.144051 27 C 8.398804 8.854478 9.072070 9.367150 9.201477 28 C 8.691157 9.058950 9.053580 9.246738 9.154678 29 C 7.844292 8.196957 8.049619 8.119189 8.028283 30 C 6.538611 6.990703 6.940329 6.985962 6.796459 31 C 10.052831 10.349840 10.260941 10.456588 10.431963 32 H 5.707296 6.396443 7.105504 6.703246 5.843660 33 H 5.499244 6.099098 5.993750 4.899123 3.900053 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376973 3.700229 2.720747 37 H 5.620606 6.437068 7.257038 7.639041 7.172958 38 H 7.232997 7.853222 8.386975 8.761695 8.454713 39 H 9.252376 9.702925 9.991449 10.350723 10.192312 40 H 8.343404 8.616010 8.291104 8.269844 8.245881 41 H 5.998864 6.436885 6.242901 6.143953 5.941636 42 H 4.295639 5.226572 5.241829 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472915 5.509851 4.953686 3.761356 2.419432 30 C 5.114796 4.125740 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346466 7.349428 9.047314 9.483746 10.918718 33 H 5.014460 6.460418 8.787083 8.611533 9.788019 34 H 2.965861 3.099623 4.347835 4.738506 6.080129 35 H 4.882072 5.318207 6.780140 6.366890 7.077240 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853568 2.728393 2.737251 2.159563 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719562 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206919 7.346632 43 H 3.051539 4.062905 6.029328 6.066405 7.330789 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254925 13.654644 12.787391 11.411862 33 H 11.073929 12.193844 12.177023 11.026338 9.779115 34 H 6.997243 8.275416 8.737825 8.029925 6.705457 35 H 8.162123 9.020705 8.931287 7.955798 6.972177 36 H 6.257555 7.314511 7.289796 6.190093 4.902506 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624316 9.729924 9.737914 8.631981 7.368875 43 H 8.451759 9.652881 9.877447 8.943526 7.634838 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464034 4.163096 0.000000 34 H 10.130256 5.620928 6.059277 0.000000 35 H 10.053602 8.144776 6.989110 4.186854 0.000000 36 H 8.603519 6.919806 4.897448 3.974545 5.127157 37 H 6.632546 9.730290 9.760055 5.053163 7.592929 38 H 4.580538 11.775565 11.293626 6.878033 8.504248 39 H 2.671745 14.059967 13.175707 9.049523 9.917661 40 H 2.673083 13.269106 11.201514 8.647806 8.139731 41 H 4.596757 10.792084 8.889413 6.311545 6.322117 42 H 11.039105 5.196736 2.577365 4.781785 6.217929 43 H 11.230183 4.791360 3.556573 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621717 2.248050 0.000000 39 H 8.318562 4.700132 2.453234 0.000000 40 H 6.499437 6.335959 4.949131 4.294179 0.000000 41 H 4.083137 4.785243 4.287364 4.948672 2.478736 42 H 2.504246 7.485123 8.874392 10.706400 8.879197 43 H 3.185299 6.905717 8.515485 10.536015 9.359234 41 42 43 41 H 0.000000 42 H 6.531314 0.000000 43 H 6.982086 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185737 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571224602 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000020 0.000016 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 932. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3055 1781. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 932. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3209 971. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000780 0.000000132 -0.000000244 2 9 0.000000445 0.000001437 -0.000000210 3 9 0.000001084 -0.000000247 0.000000284 4 8 -0.000000465 -0.000000116 -0.000000139 5 1 -0.000000496 -0.000000108 -0.000000071 6 7 0.000000419 -0.000000444 0.000000231 7 7 -0.000000172 -0.000000329 0.000000051 8 7 0.000000184 -0.000000533 0.000000163 9 7 -0.000000110 -0.000000050 -0.000000060 10 7 -0.000000106 0.000000031 -0.000000016 11 6 -0.000000058 -0.000000409 0.000000046 12 6 0.000000487 -0.000000658 0.000000376 13 6 0.000000089 -0.000000701 0.000000136 14 6 -0.000000057 -0.000000312 0.000000057 15 6 0.000000380 0.000000054 0.000000069 16 6 0.000000144 0.000000610 -0.000000111 17 6 0.000000389 0.000001015 -0.000000134 18 6 0.000000986 0.000000878 0.000000088 19 6 0.000000961 0.000000488 0.000000175 20 6 0.000000729 0.000000106 0.000000317 21 6 0.000000060 -0.000000241 0.000000095 22 6 -0.000000293 -0.000000078 -0.000000064 23 6 -0.000000878 0.000000142 -0.000000348 24 6 -0.000000466 0.000000016 -0.000000146 25 6 -0.000000399 0.000000047 -0.000000142 26 6 -0.000000786 0.000000142 -0.000000201 27 6 -0.000000666 0.000000275 -0.000000208 28 6 -0.000000254 0.000000045 -0.000000055 29 6 0.000000057 -0.000000156 0.000000127 30 6 0.000000040 -0.000000016 0.000000059 31 6 -0.000000141 -0.000000020 -0.000000174 32 1 -0.000000194 -0.000000167 -0.000000035 33 1 0.000000798 -0.000000821 0.000000424 34 1 -0.000000184 0.000000664 -0.000000219 35 1 0.000001179 0.000001116 0.000000044 36 1 0.000000305 -0.000000447 0.000000204 37 1 -0.000001160 0.000000312 -0.000000405 38 1 -0.000001080 0.000000270 -0.000000396 39 1 -0.000000935 0.000000272 -0.000000363 40 1 0.000000438 -0.000000219 0.000000162 41 1 0.000000302 -0.000000201 0.000000119 42 1 0.000000413 -0.000000818 0.000000329 43 1 -0.000000205 -0.000000962 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001437 RMS 0.000000458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000031 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= -7.73D-12 DEPred=-2.55D-11 R= 3.04D-01 Trust test= 3.04D-01 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.62932031D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70337 0.29663 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 -0.00000 0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 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0.00000 0.00000 -0.00087 D109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.406253D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681368 5.296134 7.291140 2 9 0 -1.137527 7.905036 3.756137 3 9 0 3.818374 9.714338 3.895167 4 8 0 3.133389 5.687220 4.876692 5 1 0 3.391142 5.429055 3.965713 6 7 0 5.358892 7.366256 0.981251 7 7 0 4.540802 5.973083 2.545042 8 7 0 5.011681 7.104853 3.122680 9 7 0 2.004545 7.550152 8.468184 10 7 0 -0.402243 9.353914 15.460034 11 6 0 4.769141 6.181534 1.262313 12 6 0 5.489057 7.920789 2.171435 13 6 0 4.924410 7.275526 4.563122 14 6 0 3.515674 7.001723 5.052188 15 6 0 2.372616 8.051835 4.905976 16 6 0 1.032755 7.532447 4.538638 17 6 0 0.076649 8.366371 4.096375 18 6 0 0.271845 9.799008 4.214816 19 6 0 1.548663 10.216418 4.189294 20 6 0 2.585994 9.405634 4.365755 21 6 0 3.013395 7.630608 6.283467 22 6 0 2.262692 6.939590 7.351493 23 6 0 1.047639 5.496001 8.873044 24 6 0 1.313245 6.747717 9.348475 25 6 0 0.937735 7.291093 10.666803 26 6 0 0.270494 6.511185 11.617386 27 6 0 -0.076367 7.036761 12.849116 28 6 0 0.242484 8.363436 13.153809 29 6 0 0.909718 9.151788 12.212984 30 6 0 1.251807 8.616344 10.983069 31 6 0 -0.114389 8.912072 14.430056 32 1 0 4.500574 5.453282 0.510670 33 1 0 5.907929 8.892236 2.387986 34 1 0 0.829459 6.475489 4.642597 35 1 0 -0.577643 10.416249 4.500413 36 1 0 3.614113 8.436797 6.691005 37 1 0 0.524771 4.685889 9.358418 38 1 0 0.017946 5.479830 11.399622 39 1 0 -0.593029 6.424979 13.579476 40 1 0 1.156587 10.180318 12.449767 41 1 0 1.768525 9.220239 10.247970 42 1 0 5.254255 8.281107 4.805018 43 1 0 5.585834 6.551662 5.046405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220037 0.000000 3 F 5.968245 5.277676 0.000000 4 O 2.844446 4.941162 4.201223 0.000000 5 H 3.741585 5.165583 4.307104 0.981309 0.000000 6 N 7.591066 7.084754 4.046923 4.790249 4.065931 7 N 5.582120 6.119037 4.042490 2.738452 1.906827 8 N 5.633693 6.233323 2.971553 2.934999 2.478941 9 N 2.563294 5.674676 5.374585 4.200431 5.166619 10 N 9.356166 11.816137 12.316236 11.745317 12.724532 11 C 6.831180 6.639152 4.507391 3.997970 3.126256 12 C 6.899180 6.813453 2.996539 4.225685 3.718792 13 C 4.677328 6.147731 2.759942 2.414291 2.473310 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709544 3.696591 2.424019 2.484158 2.966558 16 C 3.605282 2.336933 3.596439 2.816347 3.211618 17 C 4.712536 1.342690 3.982211 4.138890 4.430661 18 C 5.632619 2.404963 3.561912 5.053051 5.374808 19 C 5.817925 3.570116 2.343115 4.847423 5.134546 20 C 5.124862 4.060547 1.354810 3.793060 4.076944 21 C 2.870447 4.867531 3.270153 2.402118 3.218930 22 C 1.744284 5.041841 4.697400 2.907093 3.875387 23 C 1.715803 6.063096 7.088766 4.511956 5.438602 24 C 2.544649 6.214493 6.694407 4.943119 5.918670 25 C 3.990984 7.241612 7.747597 6.396772 7.375025 26 C 4.709917 8.107070 9.081867 7.369671 8.334120 27 C 6.083627 9.195772 10.124802 8.699617 9.670738 28 C 6.771235 9.509512 10.016706 9.166796 10.146219 29 C 6.299688 8.789987 8.829657 8.412439 9.382627 30 C 4.983840 7.644830 7.617822 7.029080 7.998678 31 C 8.201456 10.770027 11.273604 10.593135 11.572495 32 H 7.344889 6.952147 5.484233 4.581056 3.628877 33 H 7.405179 7.244643 2.704382 4.915675 4.562572 34 H 3.021821 2.588137 4.470169 2.446276 2.848757 35 H 6.253548 2.678359 4.492657 6.023045 6.396035 36 H 3.736232 5.610197 3.080673 3.329115 4.064904 37 H 2.446172 6.671709 8.122822 5.281422 6.152207 38 H 4.436254 8.101828 9.417599 7.231709 8.163580 39 H 6.781618 9.949122 11.138501 9.495732 10.454182 40 H 7.123348 9.274647 8.971256 9.024807 9.977320 41 H 4.914167 7.233173 6.693588 6.572344 7.514833 42 H 5.277915 6.488179 2.223451 3.351338 3.508536 43 H 4.675472 6.978539 3.801550 2.605868 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633502 6.149436 0.000000 10 N 15.709125 14.235896 13.659398 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206125 14.606441 13 C 3.609266 2.432315 1.453140 4.883702 12.305919 14 C 4.483622 2.897373 2.443701 3.775356 11.366887 15 C 4.979090 3.820504 3.322888 3.616142 10.990149 16 C 5.603400 4.325787 4.244952 4.047965 11.164848 17 C 6.213399 5.297463 5.185947 4.847237 11.416537 18 C 6.500175 5.970749 5.560331 5.113780 11.274193 19 C 5.738712 5.446315 4.776190 5.062183 11.470812 20 C 4.827307 4.349559 3.566900 4.539914 11.489790 21 C 5.803855 4.365338 3.776259 2.407746 9.942120 22 C 7.095667 5.406098 5.046495 1.298624 8.870133 23 C 9.185051 7.243853 7.167197 2.301982 7.770077 24 C 9.314520 7.569933 7.250275 1.377211 6.861947 25 C 10.647168 8.982329 8.575867 2.457462 5.387563 26 C 11.821603 10.041539 9.746349 3.742173 4.826969 27 C 13.057443 11.341234 10.977086 4.877123 3.506036 28 C 13.241721 11.693385 11.178230 5.071625 2.591407 29 C 12.212089 10.805463 10.180848 4.217513 3.507909 30 C 10.884265 9.434225 8.843470 2.833377 4.829400 31 C 14.601942 13.098168 12.545891 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130206 7.348904 14.522736 34 H 5.891917 4.292577 4.494132 4.143772 11.261410 35 H 7.545158 7.054337 6.641086 5.534023 11.012385 36 H 6.065608 4.910972 4.057118 2.556406 9.688555 37 H 10.036435 8.012956 8.054078 3.344586 7.738187 38 H 11.858616 9.955054 9.802339 4.101968 5.627791 39 H 13.965193 12.178635 11.883584 5.842834 3.485909 40 H 12.534160 11.280838 10.550582 4.846629 3.489212 41 H 10.109405 8.807079 8.109418 2.452047 5.647629 42 H 3.933078 3.308094 2.067046 4.951130 12.110997 43 H 4.152173 2.771942 2.082400 5.052839 12.335046 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540739 0.000000 14 C 4.075174 3.610770 1.516144 0.000000 15 C 4.745276 4.148143 2.689212 1.559069 0.000000 16 C 5.149743 5.060937 3.900203 2.590422 1.483215 17 C 5.901263 5.761779 4.990850 3.821352 2.454761 18 C 6.482983 5.909519 5.304304 4.364450 2.818431 19 C 5.934559 4.986820 4.492690 3.866262 2.424448 20 C 4.979186 3.930340 3.169306 2.667261 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576550 22 C 6.628352 6.181034 3.869447 2.619280 2.688815 23 C 8.499574 8.397461 6.063951 4.791381 4.901579 24 C 8.811912 8.385905 6.018198 4.834593 4.749609 25 C 10.215440 9.658277 7.290319 6.184933 5.985376 26 C 11.294867 10.883307 8.485623 7.339867 7.199690 27 C 12.588262 12.073454 9.681037 8.584641 8.373849 28 C 12.909648 12.179286 9.843978 8.843320 8.524160 29 C 11.984772 11.104882 8.840730 7.917751 7.532751 30 C 10.620406 9.802192 7.516750 6.550377 6.205315 31 C 14.307136 13.514993 11.199293 10.235780 9.880956 32 H 1.080485 3.134299 4.463472 4.898274 5.531673 33 H 3.148315 1.079842 2.883102 4.049061 4.420971 34 H 5.199406 5.468765 4.173129 2.767750 2.221615 35 H 7.550245 6.961056 6.335666 5.358982 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004136 5.731684 5.879487 38 H 11.217454 11.002307 8.604398 7.405416 7.370693 39 H 13.435945 13.014323 10.604726 9.483075 9.309742 40 H 12.417727 11.380680 9.210509 8.390049 7.932083 41 H 9.948842 8.986731 6.786679 5.913585 5.501544 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185800 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061696 3.635576 2.647831 22 C 3.126720 4.172563 4.688122 4.609441 3.885941 23 C 4.788988 5.656713 6.388804 6.668648 6.161771 24 C 4.881497 5.633273 6.062124 6.221291 5.788948 25 C 6.133651 6.713286 6.954220 7.133644 6.847719 26 C 7.192544 7.748864 8.099866 8.398751 8.144049 27 C 8.398803 8.854475 9.072066 9.367147 9.201475 28 C 8.691159 9.058952 9.053581 9.246739 9.154678 29 C 7.844297 8.196964 8.049626 8.119193 8.028285 30 C 6.538616 6.990710 6.940337 6.985967 6.796461 31 C 10.052832 10.349842 10.260943 10.456589 10.431962 32 H 5.707296 6.396443 7.105504 6.703247 5.843661 33 H 5.499241 6.099095 5.993746 4.899120 3.900051 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387564 4.376973 3.700229 2.720747 37 H 5.620606 6.437068 7.257038 7.639041 7.172958 38 H 7.232992 7.853215 8.386967 8.761689 8.454709 39 H 9.252373 9.702920 9.991443 10.350718 10.192308 40 H 8.343411 8.616021 8.291115 8.269851 8.245884 41 H 5.998872 6.436898 6.242914 6.143962 5.941640 42 H 4.295639 5.226572 5.241830 4.225632 2.928674 43 H 4.685114 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270555 2.796157 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346466 7.349429 9.047314 9.483746 10.918718 33 H 5.014459 6.460417 8.787082 8.611532 9.788018 34 H 2.965861 3.099623 4.347836 4.738507 6.080130 35 H 4.882073 5.318206 6.780139 6.366891 7.077241 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853569 2.728393 2.737251 2.159563 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449035 3.719561 4.034854 2.670156 2.141784 42 H 2.762321 4.151344 6.480839 6.206919 7.346631 43 H 3.051539 4.062905 6.029329 6.066405 7.330788 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654644 12.787391 11.411862 33 H 11.073929 12.193843 12.177021 11.026335 9.779112 34 H 6.997242 8.275415 8.737827 8.029930 6.705462 35 H 8.162118 9.020701 8.931289 7.955807 6.972186 36 H 6.257556 7.314511 7.289795 6.190091 4.902504 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624318 9.729925 9.737913 8.631978 7.368873 43 H 8.451762 9.652883 9.877446 8.943522 7.634834 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464032 4.163096 0.000000 34 H 10.130258 5.620927 6.059274 0.000000 35 H 10.053604 8.144776 6.989106 4.186854 0.000000 36 H 8.603518 6.919806 4.897447 3.974545 5.127157 37 H 6.632546 9.730291 9.760055 5.053164 7.592928 38 H 4.580538 11.775566 11.293627 6.878028 8.504237 39 H 2.671744 14.059967 13.175707 9.049520 9.917654 40 H 2.673083 13.269106 11.201511 8.647813 8.139745 41 H 4.596757 10.792084 8.889409 6.311553 6.322132 42 H 11.039103 5.196736 2.577365 4.781785 6.217930 43 H 11.230182 4.791359 3.556575 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621718 2.248050 0.000000 39 H 8.318563 4.700132 2.453234 0.000000 40 H 6.499434 6.335960 4.949131 4.294179 0.000000 41 H 4.083133 4.785244 4.287364 4.948671 2.478736 42 H 2.504247 7.485123 8.874395 10.706402 8.879193 43 H 3.185299 6.905717 8.515490 10.536019 9.359228 41 42 43 41 H 0.000000 42 H 6.531310 0.000000 43 H 6.982079 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185736 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571187854 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000005 -0.000004 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2256 183. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1174 221. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000780 0.000000213 -0.000000223 2 9 0.000000476 0.000001443 -0.000000191 3 9 0.000001170 -0.000000200 0.000000264 4 8 -0.000000438 -0.000000104 -0.000000161 5 1 -0.000000526 -0.000000102 -0.000000041 6 7 0.000000495 -0.000000415 0.000000149 7 7 -0.000000206 -0.000000247 0.000000104 8 7 0.000000174 -0.000000567 0.000000052 9 7 -0.000000048 -0.000000020 -0.000000126 10 7 -0.000000125 0.000000037 -0.000000012 11 6 -0.000000087 -0.000000437 0.000000093 12 6 0.000000474 -0.000000696 0.000000521 13 6 0.000000111 -0.000000702 0.000000115 14 6 -0.000000064 -0.000000395 0.000000081 15 6 0.000000390 0.000000051 0.000000121 16 6 0.000000099 0.000000612 -0.000000145 17 6 0.000000396 0.000001080 -0.000000148 18 6 0.000001005 0.000000865 0.000000121 19 6 0.000000926 0.000000474 0.000000214 20 6 0.000000602 0.000000095 0.000000232 21 6 0.000000041 -0.000000235 0.000000096 22 6 -0.000000242 -0.000000129 -0.000000088 23 6 -0.000000868 0.000000080 -0.000000355 24 6 -0.000000516 -0.000000027 -0.000000152 25 6 -0.000000389 0.000000063 -0.000000135 26 6 -0.000000781 0.000000095 -0.000000099 27 6 -0.000000571 0.000000417 -0.000000119 28 6 -0.000000269 0.000000051 -0.000000016 29 6 -0.000000088 -0.000000207 0.000000233 30 6 -0.000000006 0.000000065 0.000000075 31 6 -0.000000070 -0.000000104 -0.000000366 32 1 -0.000000210 -0.000000162 -0.000000050 33 1 0.000000816 -0.000000832 0.000000410 34 1 -0.000000179 0.000000648 -0.000000208 35 1 0.000001206 0.000001107 0.000000027 36 1 0.000000309 -0.000000445 0.000000200 37 1 -0.000001177 0.000000308 -0.000000398 38 1 -0.000001024 0.000000236 -0.000000391 39 1 -0.000000867 0.000000258 -0.000000377 40 1 0.000000381 -0.000000226 0.000000111 41 1 0.000000255 -0.000000179 0.000000070 42 1 0.000000410 -0.000000816 0.000000328 43 1 -0.000000205 -0.000000948 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001443 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000074 Search for a local minimum. Step number 188 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= 1.18D-11 DEPred=-3.41D-12 R=-3.47D+00 Trust test=-3.47D+00 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.24519317D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24442 0.75558 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 -0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 -0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 0.00000 2.74604 R13 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0.00000 -0.00000 D110 3.14110 -0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.689968D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681371 5.296132 7.291141 2 9 0 -1.137528 7.905040 3.756144 3 9 0 3.818376 9.714336 3.895166 4 8 0 3.133389 5.687218 4.876691 5 1 0 3.391138 5.429055 3.965710 6 7 0 5.358894 7.366257 0.981250 7 7 0 4.540795 5.973086 2.545038 8 7 0 5.011679 7.104853 3.122678 9 7 0 2.004547 7.550151 8.468184 10 7 0 -0.402251 9.353918 15.460029 11 6 0 4.769136 6.181538 1.262309 12 6 0 5.489062 7.920787 2.171435 13 6 0 4.924411 7.275524 4.563120 14 6 0 3.515674 7.001721 5.052188 15 6 0 2.372617 8.051834 4.905978 16 6 0 1.032756 7.532448 4.538641 17 6 0 0.076650 8.366373 4.096381 18 6 0 0.271847 9.799010 4.214823 19 6 0 1.548665 10.216418 4.189299 20 6 0 2.585996 9.405633 4.365757 21 6 0 3.013397 7.630605 6.283467 22 6 0 2.262694 6.939587 7.351494 23 6 0 1.047641 5.495999 8.873045 24 6 0 1.313247 6.747716 9.348476 25 6 0 0.937735 7.291092 10.666802 26 6 0 0.270499 6.511183 11.617388 27 6 0 -0.076363 7.036761 12.849117 28 6 0 0.242480 8.363438 13.153807 29 6 0 0.909710 9.151791 12.212980 30 6 0 1.251801 8.616346 10.983065 31 6 0 -0.114395 8.912076 14.430052 32 1 0 4.500565 5.453289 0.510664 33 1 0 5.907939 8.892232 2.387988 34 1 0 0.829458 6.475489 4.642599 35 1 0 -0.577639 10.416252 4.500422 36 1 0 3.614117 8.436794 6.691005 37 1 0 0.524773 4.685887 9.358419 38 1 0 0.017957 5.479826 11.399627 39 1 0 -0.593021 6.424977 13.579479 40 1 0 1.156573 10.180323 12.449759 41 1 0 1.768515 9.220242 10.247964 42 1 0 5.254257 8.281104 4.805018 43 1 0 5.585835 6.551658 5.046402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220038 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844446 4.941163 4.201223 0.000000 5 H 3.741585 5.165581 4.307103 0.981309 0.000000 6 N 7.591069 7.084760 4.046923 4.790251 4.065934 7 N 5.582120 6.119033 4.042485 2.738451 1.906827 8 N 5.633694 6.233324 2.971551 2.935000 2.478942 9 N 2.563294 5.674672 5.374585 4.200432 5.166619 10 N 9.356166 11.816125 12.316235 11.745318 12.724532 11 C 6.831182 6.639152 4.507387 3.997971 3.126257 12 C 6.899182 6.813460 2.996541 4.225687 3.718795 13 C 4.677328 6.147731 2.759942 2.414291 2.473311 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484158 2.966557 16 C 3.605283 2.336933 3.596439 2.816347 3.211616 17 C 4.712537 1.342690 3.982211 4.138890 4.430659 18 C 5.632620 2.404963 3.561912 5.053051 5.374806 19 C 5.817925 3.570116 2.343115 4.847423 5.134544 20 C 5.124863 4.060547 1.354810 3.793060 4.076942 21 C 2.870447 4.867531 3.270153 2.402118 3.218929 22 C 1.744284 5.041840 4.697401 2.907093 3.875387 23 C 1.715803 6.063095 7.088766 4.511957 5.438602 24 C 2.544649 6.214489 6.694407 4.943120 5.918670 25 C 3.990984 7.241605 7.747596 6.396773 7.375025 26 C 4.709918 8.107067 9.081868 7.369671 8.334120 27 C 6.083627 9.195767 10.124802 8.699618 9.670739 28 C 6.771235 9.509502 10.016705 9.166797 10.146219 29 C 6.299688 8.789974 8.829655 8.412440 9.382628 30 C 4.983840 7.644818 7.617821 7.029081 7.998678 31 C 8.201456 10.770016 11.273603 10.593135 11.572495 32 H 7.344891 6.952144 5.484228 4.581057 3.628878 33 H 7.405182 7.244653 2.704389 4.915677 4.562575 34 H 3.021823 2.588137 4.470169 2.446276 2.848755 35 H 6.253549 2.678359 4.492657 6.023045 6.396033 36 H 3.736232 5.610196 3.080674 3.329115 4.064904 37 H 2.446172 6.671707 8.122822 5.281423 6.152207 38 H 4.436254 8.101830 9.417600 7.231710 8.163581 39 H 6.781618 9.949120 11.138501 9.495733 10.454182 40 H 7.123348 9.274630 8.971254 9.024808 9.977320 41 H 4.914167 7.233158 6.693586 6.572345 7.514833 42 H 5.277914 6.488179 2.223452 3.351338 3.508537 43 H 4.675472 6.978539 3.801551 2.605868 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633501 6.149436 0.000000 10 N 15.709126 14.235895 13.659398 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206126 14.606442 13 C 3.609266 2.432315 1.453140 4.883702 12.305920 14 C 4.483624 2.897371 2.443701 3.775356 11.366888 15 C 4.979092 3.820500 3.322887 3.616141 10.990146 16 C 5.603403 4.325783 4.244953 4.047962 11.164843 17 C 6.213404 5.297459 5.185947 4.847233 11.416527 18 C 6.500180 5.970744 5.560331 5.113775 11.274182 19 C 5.738715 5.446311 4.776190 5.062180 11.470803 20 C 4.827308 4.349555 3.566899 4.539913 11.489786 21 C 5.803856 4.365336 3.776259 2.407746 9.942120 22 C 7.095669 5.406097 5.046495 1.298624 8.870133 23 C 9.185053 7.243853 7.167198 2.301982 7.770077 24 C 9.314522 7.569932 7.250276 1.377212 6.861947 25 C 10.647170 8.982329 8.575868 2.457462 5.387563 26 C 11.821605 10.041539 9.746349 3.742174 4.826969 27 C 13.057445 11.341234 10.977086 4.877123 3.506036 28 C 13.241722 11.693385 11.178231 5.071625 2.591407 29 C 12.212089 10.805463 10.180849 4.217513 3.507909 30 C 10.884266 9.434225 8.843471 2.833377 4.829400 31 C 14.601943 13.098168 12.545891 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209134 33 H 2.146849 3.227252 2.130205 7.348907 14.522738 34 H 5.891921 4.292574 4.494133 4.143770 11.261405 35 H 7.545162 7.054333 6.641086 5.534018 11.012370 36 H 6.065608 4.910970 4.057118 2.556407 9.688555 37 H 10.036437 8.012957 8.054079 3.344586 7.738187 38 H 11.858618 9.955055 9.802339 4.101968 5.627791 39 H 13.965195 12.178635 11.883584 5.842834 3.485909 40 H 12.534160 11.280838 10.550583 4.846629 3.489212 41 H 10.109405 8.807078 8.109420 2.452047 5.647629 42 H 3.933077 3.308093 2.067046 4.951130 12.110998 43 H 4.152172 2.771944 2.082400 5.052841 12.335051 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610772 1.516144 0.000000 15 C 4.745274 4.148147 2.689212 1.559069 0.000000 16 C 5.149742 5.060942 3.900204 2.590422 1.483216 17 C 5.901262 5.761785 4.990850 3.821352 2.454761 18 C 6.482981 5.909525 5.304304 4.364450 2.818431 19 C 5.934556 4.986825 4.492690 3.866262 2.424448 20 C 4.979184 3.930344 3.169306 2.667261 1.473139 21 C 5.513115 4.808526 2.595698 1.470995 1.576550 22 C 6.628353 6.181036 3.869447 2.619280 2.688815 23 C 8.499575 8.397463 6.063951 4.791382 4.901579 24 C 8.811913 8.385907 6.018199 4.834594 4.749608 25 C 10.215441 9.658279 7.290320 6.184934 5.985375 26 C 11.294868 10.883308 8.485623 7.339867 7.199690 27 C 12.588263 12.073456 9.681038 8.584641 8.373848 28 C 12.909648 12.179287 9.843979 8.843320 8.524158 29 C 11.984772 11.104884 8.840733 7.917752 7.532747 30 C 10.620406 9.802194 7.516752 6.550378 6.205312 31 C 14.307136 13.514994 11.199295 10.235780 9.880953 32 H 1.080485 3.134299 4.463472 4.898274 5.531671 33 H 3.148315 1.079842 2.883101 4.049064 4.420977 34 H 5.199406 5.468769 4.173129 2.767750 2.221615 35 H 7.550243 6.961062 6.335666 5.358981 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262752 9.314584 7.004136 5.731684 5.879486 38 H 11.217456 11.002309 8.604397 7.405416 7.370694 39 H 13.435946 13.014324 10.604726 9.483075 9.309742 40 H 12.417726 11.380681 9.210512 8.390050 7.932078 41 H 9.948841 8.986733 6.786683 5.913585 5.501539 42 H 4.146601 2.668467 1.085590 2.172690 2.892508 43 H 3.888874 3.185798 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635576 2.647831 22 C 3.126719 4.172561 4.688121 4.609440 3.885940 23 C 4.788988 5.656712 6.388802 6.668647 6.161771 24 C 4.881495 5.633269 6.062120 6.221288 5.788947 25 C 6.133648 6.713280 6.954214 7.133640 6.847717 26 C 7.192543 7.748862 8.099863 8.398749 8.144048 27 C 8.398801 8.854471 9.072061 9.367144 9.201473 28 C 8.691154 9.058944 9.053572 9.246732 9.154675 29 C 7.844290 8.196953 8.049613 8.119184 8.028280 30 C 6.538610 6.990700 6.940325 6.985959 6.796457 31 C 10.052827 10.349833 10.260933 10.456581 10.431958 32 H 5.707294 6.396441 7.105501 6.703243 5.843657 33 H 5.499249 6.099104 5.993756 4.899129 3.900058 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376972 3.700228 2.720747 37 H 5.620606 6.437067 7.257036 7.639040 7.172957 38 H 7.232994 7.853216 8.386967 8.761690 8.454710 39 H 9.252372 9.702918 9.991440 10.350716 10.192308 40 H 8.343402 8.616007 8.291099 8.269839 8.245877 41 H 5.998863 6.436884 6.242899 6.143950 5.941634 42 H 4.295639 5.226572 5.241830 4.225632 2.928674 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540080 1.474535 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796157 29 C 6.472915 5.509851 4.953686 3.761357 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346465 7.349429 9.047316 9.483747 10.918719 33 H 5.014462 6.460420 8.787084 8.611535 9.788020 34 H 2.965861 3.099623 4.347836 4.738505 6.080128 35 H 4.882071 5.318204 6.780137 6.366885 7.077233 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853569 2.728393 2.737251 2.159563 39 H 8.227489 6.870788 5.070039 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449035 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206919 7.346632 43 H 3.051539 4.062906 6.029329 6.066406 7.330791 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931970 13.254926 13.654644 12.787390 11.411861 33 H 11.073931 12.193845 12.177023 11.026338 9.779115 34 H 6.997242 8.275413 8.737823 8.029925 6.705457 35 H 8.162114 9.020695 8.931277 7.955791 6.972171 36 H 6.257556 7.314511 7.289796 6.190092 4.902505 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624317 9.729924 9.737914 8.631980 7.368874 43 H 8.451763 9.652884 9.877449 8.943527 7.634839 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464034 4.163097 0.000000 34 H 10.130254 5.620926 6.059281 0.000000 35 H 10.053591 8.144773 6.989116 4.186854 0.000000 36 H 8.603519 6.919805 4.897448 3.974545 5.127156 37 H 6.632546 9.730293 9.760057 5.053164 7.592926 38 H 4.580538 11.775568 11.293628 6.878031 8.504238 39 H 2.671744 14.059968 13.175708 9.049520 9.917650 40 H 2.673083 13.269104 11.201513 8.647806 8.139724 41 H 4.596757 10.792082 8.889412 6.311546 6.322114 42 H 11.039104 5.196736 2.577365 4.781785 6.217930 43 H 11.230186 4.791360 3.556571 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621718 2.248051 0.000000 39 H 8.318563 4.700132 2.453234 0.000000 40 H 6.499436 6.335960 4.949131 4.294179 0.000000 41 H 4.083135 4.785244 4.287364 4.948671 2.478736 42 H 2.504246 7.485123 8.874394 10.706402 8.879196 43 H 3.185299 6.905718 8.515489 10.536020 9.359235 41 42 43 41 H 0.000000 42 H 6.531312 0.000000 43 H 6.982086 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572045378 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1981 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2865 1862. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 Conv=0.14D-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 -0.000000792 0.000000094 -0.000000292 2 9 0.000000301 0.000001397 -0.000000262 3 9 0.000000862 -0.000000278 0.000000380 4 8 -0.000000506 -0.000000118 -0.000000063 5 1 -0.000000454 -0.000000141 -0.000000170 6 7 0.000000351 -0.000000537 0.000000252 7 7 -0.000000172 -0.000000420 -0.000000004 8 7 0.000000144 -0.000000614 0.000000298 9 7 -0.000000186 -0.000000127 0.000000065 10 7 -0.000000099 0.000000028 -0.000000023 11 6 0.000000038 -0.000000245 0.000000080 12 6 0.000000479 -0.000000640 0.000000168 13 6 0.000000056 -0.000000682 0.000000217 14 6 -0.000000028 -0.000000187 0.000000056 15 6 0.000000280 0.000000143 0.000000026 16 6 0.000000209 0.000000608 -0.000000066 17 6 0.000000525 0.000000880 -0.000000052 18 6 0.000000940 0.000000933 0.000000019 19 6 0.000001261 0.000000435 0.000000227 20 6 0.000000849 0.000000129 0.000000157 21 6 0.000000078 -0.000000217 0.000000056 22 6 -0.000000256 -0.000000080 -0.000000044 23 6 -0.000000858 0.000000256 -0.000000261 24 6 -0.000000475 0.000000068 -0.000000134 25 6 -0.000000414 0.000000026 -0.000000129 26 6 -0.000000715 0.000000209 -0.000000348 27 6 -0.000000698 0.000000028 -0.000000306 28 6 -0.000000237 0.000000037 -0.000000085 29 6 0.000000179 -0.000000043 -0.000000067 30 6 0.000000023 -0.000000163 -0.000000007 31 6 -0.000000215 0.000000088 0.000000084 32 1 -0.000000187 -0.000000145 0.000000002 33 1 0.000000803 -0.000000793 0.000000441 34 1 -0.000000191 0.000000676 -0.000000219 35 1 0.000001086 0.000001183 0.000000070 36 1 0.000000296 -0.000000475 0.000000198 37 1 -0.000001158 0.000000314 -0.000000419 38 1 -0.000001071 0.000000304 -0.000000370 39 1 -0.000000949 0.000000265 -0.000000310 40 1 0.000000427 -0.000000182 0.000000192 41 1 0.000000269 -0.000000204 0.000000153 42 1 0.000000393 -0.000000838 0.000000318 43 1 -0.000000189 -0.000000969 0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001397 RMS 0.000000458 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 0.000000034 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 DE= -1.05D-11 DEPred=-9.69D-12 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.36997094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78845 0.21155 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 0.00000 3.29622 R2 3.24240 0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 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-0.00000 -0.00000 -0.00087 D109 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D110 3.14110 0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.212865D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681369 5.296134 7.291140 2 9 0 -1.137527 7.905041 3.756140 3 9 0 3.818376 9.714337 3.895167 4 8 0 3.133388 5.687219 4.876691 5 1 0 3.391140 5.429055 3.965712 6 7 0 5.358892 7.366255 0.981250 7 7 0 4.540800 5.973083 2.545041 8 7 0 5.011680 7.104852 3.122680 9 7 0 2.004546 7.550152 8.468184 10 7 0 -0.402247 9.353915 15.460032 11 6 0 4.769139 6.181534 1.262312 12 6 0 5.489058 7.920787 2.171435 13 6 0 4.924410 7.275524 4.563121 14 6 0 3.515674 7.001723 5.052188 15 6 0 2.372617 8.051836 4.905977 16 6 0 1.032755 7.532449 4.538640 17 6 0 0.076650 8.366374 4.096378 18 6 0 0.271847 9.799011 4.214818 19 6 0 1.548665 10.216419 4.189296 20 6 0 2.585996 9.405634 4.365755 21 6 0 3.013396 7.630607 6.283467 22 6 0 2.262693 6.939589 7.351494 23 6 0 1.047639 5.496001 8.873044 24 6 0 1.313246 6.747717 9.348475 25 6 0 0.937735 7.291092 10.666802 26 6 0 0.270499 6.511183 11.617388 27 6 0 -0.076362 7.036759 12.849117 28 6 0 0.242482 8.363436 13.153809 29 6 0 0.909711 9.151790 12.212981 30 6 0 1.251801 8.616346 10.983066 31 6 0 -0.114392 8.912073 14.430054 32 1 0 4.500571 5.453283 0.510668 33 1 0 5.907931 8.892234 2.387986 34 1 0 0.829458 6.475490 4.642598 35 1 0 -0.577639 10.416253 4.500416 36 1 0 3.614115 8.436796 6.691005 37 1 0 0.524771 4.685889 9.358418 38 1 0 0.017957 5.479826 11.399626 39 1 0 -0.593020 6.424975 13.579479 40 1 0 1.156575 10.180322 12.449762 41 1 0 1.768515 9.220242 10.247965 42 1 0 5.254257 8.281105 4.805018 43 1 0 5.585834 6.551659 5.046404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220038 0.000000 3 F 5.968245 5.277676 0.000000 4 O 2.844445 4.941162 4.201223 0.000000 5 H 3.741585 5.165583 4.307104 0.981309 0.000000 6 N 7.591066 7.084755 4.046923 4.790249 4.065932 7 N 5.582119 6.119037 4.042489 2.738451 1.906827 8 N 5.633693 6.233324 2.971552 2.934999 2.478941 9 N 2.563294 5.674675 5.374585 4.200431 5.166619 10 N 9.356166 11.816132 12.316237 11.745317 12.724532 11 C 6.831180 6.639153 4.507390 3.997970 3.126256 12 C 6.899179 6.813455 2.996539 4.225685 3.718792 13 C 4.677327 6.147731 2.759942 2.414291 2.473311 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709544 3.696591 2.424019 2.484158 2.966558 16 C 3.605283 2.336933 3.596439 2.816347 3.211618 17 C 4.712537 1.342690 3.982211 4.138890 4.430661 18 C 5.632620 2.404963 3.561912 5.053051 5.374807 19 C 5.817925 3.570116 2.343115 4.847423 5.134545 20 C 5.124863 4.060547 1.354810 3.793060 4.076944 21 C 2.870447 4.867531 3.270153 2.402118 3.218930 22 C 1.744284 5.041841 4.697401 2.907093 3.875387 23 C 1.715803 6.063096 7.088766 4.511956 5.438601 24 C 2.544649 6.214492 6.694407 4.943119 5.918670 25 C 3.990984 7.241609 7.747597 6.396772 7.375025 26 C 4.709917 8.107071 9.081868 7.369670 8.334119 27 C 6.083626 9.195772 10.124803 8.699617 9.670738 28 C 6.771235 9.509507 10.016706 9.166796 10.146219 29 C 6.299688 8.789979 8.829657 8.412440 9.382627 30 C 4.983840 7.644823 7.617822 7.029080 7.998678 31 C 8.201456 10.770022 11.273604 10.593135 11.572495 32 H 7.344889 6.952147 5.484232 4.581056 3.628877 33 H 7.405179 7.244645 2.704383 4.915675 4.562572 34 H 3.021822 2.588137 4.470169 2.446276 2.848757 35 H 6.253549 2.678359 4.492657 6.023045 6.396035 36 H 3.736232 5.610197 3.080673 3.329115 4.064904 37 H 2.446172 6.671708 8.122822 5.281422 6.152206 38 H 4.436253 8.101833 9.417600 7.231708 8.163579 39 H 6.781618 9.949125 11.138502 9.495732 10.454181 40 H 7.123348 9.274636 8.971256 9.024808 9.977320 41 H 4.914167 7.233162 6.693588 6.572345 7.514833 42 H 5.277914 6.488179 2.223451 3.351338 3.508536 43 H 4.675471 6.978539 3.801550 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633502 6.149436 0.000000 10 N 15.709126 14.235896 13.659398 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206125 14.606442 13 C 3.609266 2.432315 1.453140 4.883702 12.305920 14 C 4.483622 2.897372 2.443701 3.775356 11.366888 15 C 4.979090 3.820504 3.322888 3.616142 10.990148 16 C 5.603400 4.325787 4.244953 4.047964 11.164846 17 C 6.213400 5.297463 5.185947 4.847236 11.416533 18 C 6.500176 5.970748 5.560331 5.113779 11.274190 19 C 5.738712 5.446315 4.776190 5.062183 11.470810 20 C 4.827306 4.349559 3.566900 4.539914 11.489789 21 C 5.803855 4.365338 3.776259 2.407746 9.942121 22 C 7.095667 5.406098 5.046495 1.298624 8.870134 23 C 9.185050 7.243852 7.167197 2.301982 7.770076 24 C 9.314521 7.569932 7.250275 1.377212 6.861947 25 C 10.647168 8.982329 8.575867 2.457462 5.387563 26 C 11.821603 10.041538 9.746348 3.742173 4.826969 27 C 13.057443 11.341233 10.977085 4.877123 3.506036 28 C 13.241722 11.693386 11.178230 5.071625 2.591407 29 C 12.212089 10.805464 10.180849 4.217513 3.507909 30 C 10.884266 9.434226 8.843471 2.833377 4.829400 31 C 14.601942 13.098168 12.545891 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209134 33 H 2.146849 3.227252 2.130206 7.348905 14.522737 34 H 5.891918 4.292577 4.494133 4.143771 11.261407 35 H 7.545159 7.054337 6.641086 5.534022 11.012380 36 H 6.065608 4.910972 4.057118 2.556407 9.688556 37 H 10.036435 8.012955 8.054078 3.344586 7.738186 38 H 11.858615 9.955053 9.802338 4.101968 5.627791 39 H 13.965193 12.178634 11.883583 5.842834 3.485909 40 H 12.534161 11.280839 10.550584 4.846629 3.489213 41 H 10.109406 8.807079 8.109420 2.452047 5.647629 42 H 3.933078 3.308094 2.067046 4.951131 12.110998 43 H 4.152173 2.771942 2.082400 5.052840 12.335048 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540739 0.000000 14 C 4.075174 3.610770 1.516144 0.000000 15 C 4.745276 4.148144 2.689212 1.559069 0.000000 16 C 5.149743 5.060938 3.900204 2.590422 1.483215 17 C 5.901263 5.761780 4.990850 3.821352 2.454761 18 C 6.482983 5.909520 5.304304 4.364450 2.818431 19 C 5.934558 4.986821 4.492690 3.866262 2.424448 20 C 4.979186 3.930340 3.169306 2.667261 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576550 22 C 6.628352 6.181035 3.869447 2.619280 2.688815 23 C 8.499574 8.397461 6.063950 4.791381 4.901579 24 C 8.811912 8.385905 6.018198 4.834593 4.749609 25 C 10.215440 9.658277 7.290319 6.184933 5.985376 26 C 11.294867 10.883307 8.485622 7.339866 7.199691 27 C 12.588262 12.073455 9.681037 8.584641 8.373849 28 C 12.909648 12.179287 9.843979 8.843320 8.524159 29 C 11.984772 11.104884 8.840732 7.917752 7.532749 30 C 10.620407 9.802193 7.516752 6.550378 6.205313 31 C 14.307136 13.514993 11.199294 10.235780 9.880955 32 H 1.080485 3.134299 4.463472 4.898274 5.531673 33 H 3.148315 1.079842 2.883102 4.049062 4.420972 34 H 5.199407 5.468766 4.173129 2.767750 2.221615 35 H 7.550245 6.961057 6.335666 5.358982 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004135 5.731684 5.879486 38 H 11.217454 11.002307 8.604396 7.405415 7.370695 39 H 13.435945 13.014323 10.604725 9.483074 9.309743 40 H 12.417727 11.380681 9.210512 8.390050 7.932080 41 H 9.948842 8.986733 6.786683 5.913586 5.501541 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185800 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061696 3.635576 2.647831 22 C 3.126720 4.172562 4.688122 4.609441 3.885941 23 C 4.788988 5.656713 6.388804 6.668649 6.161771 24 C 4.881496 5.633272 6.062124 6.221290 5.788948 25 C 6.133650 6.713284 6.954219 7.133643 6.847718 26 C 7.192545 7.748865 8.099868 8.398752 8.144050 27 C 8.398803 8.854476 9.072067 9.367148 9.201476 28 C 8.691157 9.058949 9.053579 9.246737 9.154678 29 C 7.844292 8.196958 8.049620 8.119189 8.028283 30 C 6.538612 6.990704 6.940331 6.985963 6.796459 31 C 10.052830 10.349839 10.260940 10.456587 10.431962 32 H 5.707296 6.396443 7.105504 6.703247 5.843661 33 H 5.499242 6.099096 5.993747 4.899121 3.900051 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376973 3.700229 2.720747 37 H 5.620606 6.437068 7.257038 7.639041 7.172958 38 H 7.232995 7.853219 8.386971 8.761692 8.454711 39 H 9.252374 9.702922 9.991446 10.350720 10.192310 40 H 8.343405 8.616012 8.291106 8.269845 8.245881 41 H 5.998866 6.436888 6.242904 6.143955 5.941637 42 H 4.295639 5.226572 5.241830 4.225631 2.928674 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472915 5.509851 4.953686 3.761356 2.419432 30 C 5.114796 4.125740 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346466 7.349428 9.047314 9.483746 10.918718 33 H 5.014460 6.460417 8.787082 8.611533 9.788018 34 H 2.965861 3.099623 4.347835 4.738506 6.080129 35 H 4.882072 5.318206 6.780139 6.366890 7.077239 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853568 2.728393 2.737251 2.159563 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719562 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206919 7.346632 43 H 3.051539 4.062905 6.029328 6.066405 7.330789 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654644 12.787391 11.411862 33 H 11.073929 12.193844 12.177022 11.026337 9.779114 34 H 6.997242 8.275414 8.737824 8.029926 6.705458 35 H 8.162120 9.020702 8.931285 7.955799 6.972179 36 H 6.257556 7.314511 7.289796 6.190092 4.902505 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624317 9.729924 9.737914 8.631981 7.368875 43 H 8.451760 9.652882 9.877447 8.943525 7.634837 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464033 4.163096 0.000000 34 H 10.130256 5.620927 6.059275 0.000000 35 H 10.053600 8.144776 6.989107 4.186854 0.000000 36 H 8.603519 6.919806 4.897447 3.974545 5.127157 37 H 6.632545 9.730290 9.760055 5.053163 7.592928 38 H 4.580538 11.775565 11.293626 6.878031 8.504243 39 H 2.671744 14.059967 13.175707 9.049521 9.917657 40 H 2.673083 13.269105 11.201513 8.647808 8.139733 41 H 4.596757 10.792084 8.889411 6.311547 6.322120 42 H 11.039105 5.196736 2.577365 4.781785 6.217930 43 H 11.230184 4.791359 3.556574 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621717 2.248050 0.000000 39 H 8.318563 4.700132 2.453234 0.000000 40 H 6.499436 6.335959 4.949131 4.294179 0.000000 41 H 4.083136 4.785244 4.287364 4.948671 2.478736 42 H 2.504246 7.485123 8.874393 10.706401 8.879196 43 H 3.185299 6.905717 8.515487 10.536017 9.359233 41 42 43 41 H 0.000000 42 H 6.531313 0.000000 43 H 6.982085 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185737 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571638404 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3444 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2065 1779. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 2 cycles NFock= 2 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 -0.000000804 0.000000072 -0.000000270 2 9 0.000000269 0.000001390 -0.000000255 3 9 0.000000791 -0.000000303 0.000000388 4 8 -0.000000474 -0.000000148 -0.000000087 5 1 -0.000000475 -0.000000136 -0.000000149 6 7 0.000000406 -0.000000581 0.000000256 7 7 -0.000000278 -0.000000353 -0.000000025 8 7 0.000000134 -0.000000645 0.000000244 9 7 -0.000000196 -0.000000149 0.000000045 10 7 -0.000000117 0.000000042 -0.000000026 11 6 -0.000000008 -0.000000248 0.000000085 12 6 0.000000564 -0.000000621 0.000000230 13 6 0.000000067 -0.000000687 0.000000237 14 6 -0.000000042 -0.000000168 0.000000031 15 6 0.000000266 0.000000164 0.000000006 16 6 0.000000242 0.000000615 -0.000000077 17 6 0.000000560 0.000000865 -0.000000060 18 6 0.000000914 0.000000936 0.000000050 19 6 0.000001231 0.000000487 0.000000217 20 6 0.000000958 0.000000089 0.000000167 21 6 0.000000085 -0.000000211 0.000000066 22 6 -0.000000240 -0.000000045 -0.000000050 23 6 -0.000000846 0.000000233 -0.000000251 24 6 -0.000000465 0.000000092 -0.000000146 25 6 -0.000000406 0.000000032 -0.000000119 26 6 -0.000000696 0.000000212 -0.000000335 27 6 -0.000000691 0.000000077 -0.000000276 28 6 -0.000000253 0.000000049 -0.000000070 29 6 0.000000142 -0.000000051 -0.000000019 30 6 0.000000004 -0.000000180 0.000000001 31 6 -0.000000173 0.000000039 -0.000000008 32 1 -0.000000207 -0.000000144 -0.000000005 33 1 0.000000829 -0.000000799 0.000000447 34 1 -0.000000196 0.000000684 -0.000000228 35 1 0.000001093 0.000001179 0.000000080 36 1 0.000000296 -0.000000479 0.000000202 37 1 -0.000001164 0.000000307 -0.000000425 38 1 -0.000001072 0.000000296 -0.000000363 39 1 -0.000000943 0.000000274 -0.000000317 40 1 0.000000414 -0.000000194 0.000000186 41 1 0.000000271 -0.000000194 0.000000150 42 1 0.000000397 -0.000000836 0.000000308 43 1 -0.000000190 -0.000000963 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001390 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000036 Search for a local minimum. Step number 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= 3.23D-11 DEPred=-1.21D-12 R=-2.66D+01 Trust test=-2.66D+01 RLast= 1.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.86023885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 -0.00000 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0.00000 0.00000 2.09413 A7 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28237 A8 1.95571 0.00000 0.00000 0.00000 0.00000 1.95571 A9 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 -0.00000 0.00000 0.00000 0.00000 2.15801 A11 2.12562 -0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 -0.00000 0.00000 0.00000 0.00000 1.92730 A13 2.21085 0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 -0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 -0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A19 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A21 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A22 2.01142 -0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 -0.00000 0.00000 0.00000 0.00000 2.00318 A24 2.12862 0.00000 0.00000 -0.00000 -0.00000 2.12862 A25 2.10606 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3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D97 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D101 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D103 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D104 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D105 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D106 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D108 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.189511D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681383 5.296128 7.291145 2 9 0 -1.137530 7.905040 3.756160 3 9 0 3.818375 9.714332 3.895160 4 8 0 3.133391 5.687216 4.876691 5 1 0 3.391131 5.429057 3.965707 6 7 0 5.358900 7.366258 0.981247 7 7 0 4.540776 5.973096 2.545030 8 7 0 5.011677 7.104853 3.122674 9 7 0 2.004551 7.550150 8.468185 10 7 0 -0.402268 9.353924 15.460021 11 6 0 4.769123 6.181547 1.262302 12 6 0 5.489073 7.920783 2.171434 13 6 0 4.924412 7.275521 4.563116 14 6 0 3.515677 7.001719 5.052187 15 6 0 2.372620 8.051833 4.905980 16 6 0 1.032756 7.532447 4.538648 17 6 0 0.076649 8.366373 4.096392 18 6 0 0.271848 9.799010 4.214833 19 6 0 1.548666 10.216417 4.189304 20 6 0 2.585998 9.405630 4.365757 21 6 0 3.013403 7.630603 6.283468 22 6 0 2.262701 6.939585 7.351496 23 6 0 1.047652 5.495996 8.873049 24 6 0 1.313253 6.747714 9.348477 25 6 0 0.937737 7.291092 10.666802 26 6 0 0.270501 6.511183 11.617387 27 6 0 -0.076366 7.036762 12.849114 28 6 0 0.242473 8.363440 13.153803 29 6 0 0.909703 9.151793 12.212975 30 6 0 1.251798 8.616347 10.983063 31 6 0 -0.114407 8.912080 14.430046 32 1 0 4.500542 5.453305 0.510655 33 1 0 5.907965 8.892221 2.387990 34 1 0 0.829459 6.475488 4.642607 35 1 0 -0.577637 10.416252 4.500436 36 1 0 3.614123 8.436791 6.691005 37 1 0 0.524786 4.685883 9.358424 38 1 0 0.017962 5.479824 11.399628 39 1 0 -0.593025 6.424978 13.579476 40 1 0 1.156563 10.180327 12.449754 41 1 0 1.768513 9.220243 10.247962 42 1 0 5.254259 8.281101 4.805015 43 1 0 5.585836 6.551654 5.046395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220040 0.000000 3 F 5.968247 5.277675 0.000000 4 O 2.844445 4.941164 4.201222 0.000000 5 H 3.741584 5.165576 4.307098 0.981309 0.000000 6 N 7.591073 7.084774 4.046920 4.790256 4.065939 7 N 5.582117 6.119020 4.042470 2.738449 1.906826 8 N 5.633693 6.233326 2.971545 2.935000 2.478944 9 N 2.563294 5.674663 5.374587 4.200432 5.166618 10 N 9.356166 11.816101 12.316238 11.745319 12.724532 11 C 6.831182 6.639149 4.507375 3.997973 3.126260 12 C 6.899186 6.813477 2.996545 4.225692 3.718800 13 C 4.677326 6.147732 2.759942 2.414291 2.473313 14 C 3.359555 4.914062 2.964558 1.380167 1.915521 15 C 3.709546 3.696591 2.424019 2.484158 2.966553 16 C 3.605285 2.336933 3.596438 2.816348 3.211611 17 C 4.712539 1.342690 3.982210 4.138890 4.430654 18 C 5.632622 2.404963 3.561912 5.053051 5.374801 19 C 5.817927 3.570116 2.343115 4.847423 5.134539 20 C 5.124865 4.060547 1.354810 3.793059 4.076937 21 C 2.870447 4.867530 3.270155 2.402118 3.218929 22 C 1.744284 5.041837 4.697403 2.907093 3.875386 23 C 1.715803 6.063091 7.088768 4.511956 5.438601 24 C 2.544649 6.214480 6.694410 4.943120 5.918670 25 C 3.990983 7.241591 7.747599 6.396773 7.375025 26 C 4.709917 8.107052 9.081870 7.369671 8.334119 27 C 6.083626 9.195749 10.124805 8.699618 9.670738 28 C 6.771235 9.509481 10.016708 9.166797 10.146219 29 C 6.299688 8.789954 8.829659 8.412441 9.382627 30 C 4.983840 7.644801 7.617824 7.029081 7.998678 31 C 8.201456 10.769993 11.273606 10.593136 11.572495 32 H 7.344890 6.952134 5.484212 4.581057 3.628879 33 H 7.405188 7.244682 2.704407 4.915684 4.562581 34 H 3.021824 2.588137 4.470168 2.446277 2.848751 35 H 6.253551 2.678360 4.492657 6.023045 6.396028 36 H 3.736231 5.610195 3.080678 3.329115 4.064904 37 H 2.446172 6.671704 8.122824 5.281422 6.152206 38 H 4.436253 8.101817 9.417602 7.231709 8.163580 39 H 6.781618 9.949101 11.138503 9.495733 10.454182 40 H 7.123348 9.274609 8.971257 9.024809 9.977320 41 H 4.914167 7.233142 6.693590 6.572346 7.514833 42 H 5.277912 6.488181 2.223454 3.351337 3.508538 43 H 4.675468 6.978540 3.801551 2.605867 2.691625 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206077 6.633498 6.149437 0.000000 10 N 15.709130 14.235894 13.659401 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206131 14.606448 13 C 3.609266 2.432316 1.453140 4.883704 12.305925 14 C 4.483627 2.897367 2.443701 3.775356 11.366889 15 C 4.979098 3.820489 3.322886 3.616139 10.990142 16 C 5.603413 4.325771 4.244953 4.047957 11.164831 17 C 6.213415 5.297445 5.185948 4.847226 11.416509 18 C 6.500189 5.970729 5.560330 5.113769 11.274165 19 C 5.738720 5.446295 4.776187 5.062176 11.470793 20 C 4.827311 4.349540 3.566896 4.539912 11.489783 21 C 5.803859 4.365331 3.776259 2.407746 9.942121 22 C 7.095673 5.406093 5.046495 1.298624 8.870134 23 C 9.185057 7.243850 7.167198 2.301982 7.770076 24 C 9.314526 7.569930 7.250277 1.377211 6.861947 25 C 10.647173 8.982326 8.575869 2.457462 5.387564 26 C 11.821609 10.041537 9.746350 3.742173 4.826969 27 C 13.057448 11.341232 10.977088 4.877123 3.506036 28 C 13.241726 11.693383 11.178233 5.071625 2.591407 29 C 12.212093 10.805461 10.180851 4.217513 3.507909 30 C 10.884270 9.434222 8.843473 2.833377 4.829400 31 C 14.601947 13.098166 12.545894 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599361 16.209131 33 H 2.146849 3.227252 2.130206 7.348916 14.522748 34 H 5.891932 4.292564 4.494135 4.143764 11.261394 35 H 7.545172 7.054318 6.641085 5.534010 11.012348 36 H 6.065610 4.910966 4.057117 2.556408 9.688559 37 H 10.036441 8.012954 8.054078 3.344586 7.738186 38 H 11.858622 9.955052 9.802340 4.101968 5.627791 39 H 13.965199 12.178633 11.883586 5.842834 3.485909 40 H 12.534164 11.280835 10.550586 4.846629 3.489212 41 H 10.109409 8.807075 8.109421 2.452047 5.647629 42 H 3.933077 3.308093 2.067045 4.951131 12.111003 43 H 4.152170 2.771951 2.082400 5.052844 12.335060 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075173 3.610777 1.516144 0.000000 15 C 4.745270 4.148156 2.689211 1.559068 0.000000 16 C 5.149738 5.060955 3.900204 2.590422 1.483216 17 C 5.901257 5.761801 4.990851 3.821352 2.454761 18 C 6.482974 5.909539 5.304304 4.364450 2.818431 19 C 5.934547 4.986837 4.492689 3.866261 2.424448 20 C 4.979174 3.930353 3.169305 2.667260 1.473139 21 C 5.513113 4.808531 2.595698 1.470995 1.576550 22 C 6.628352 6.181041 3.869447 2.619280 2.688814 23 C 8.499576 8.397467 6.063950 4.791381 4.901579 24 C 8.811913 8.385912 6.018200 4.834594 4.749606 25 C 10.215440 9.658284 7.290322 6.184934 5.985372 26 C 11.294868 10.883313 8.485625 7.339867 7.199687 27 C 12.588263 12.073461 9.681040 8.584642 8.373845 28 C 12.909647 12.179293 9.843983 8.843321 8.524154 29 C 11.984771 11.104890 8.840737 7.917753 7.532743 30 C 10.620405 9.802199 7.516756 6.550378 6.205308 31 C 14.307136 13.515000 11.199300 10.235781 9.880949 32 H 1.080485 3.134299 4.463472 4.898272 5.531662 33 H 3.148315 1.079842 2.883100 4.049072 4.420995 34 H 5.199405 5.468782 4.173130 2.767750 2.221615 35 H 7.550236 6.961076 6.335665 5.358981 3.802493 36 H 5.990907 4.920185 2.755597 2.180561 2.208130 37 H 9.262753 9.314588 7.004135 5.731684 5.879486 38 H 11.217456 11.002313 8.604398 7.405415 7.370692 39 H 13.435946 13.014329 10.604728 9.483075 9.309738 40 H 12.417725 11.380687 9.210517 8.390051 7.932074 41 H 9.948840 8.986739 6.786686 5.913587 5.501536 42 H 4.146601 2.668467 1.085590 2.172690 2.892508 43 H 3.888877 3.185793 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641399 3.734860 4.061694 3.635575 2.647832 22 C 3.126717 4.172559 4.688119 4.609439 3.885941 23 C 4.788985 5.656709 6.388801 6.668647 6.161772 24 C 4.881489 5.633262 6.062115 6.221285 5.788946 25 C 6.133641 6.713269 6.954205 7.133634 6.847715 26 C 7.192535 7.748850 8.099853 8.398743 8.144047 27 C 8.398792 8.854458 9.072049 9.367137 9.201471 28 C 8.691144 9.058929 9.053558 9.246724 9.154672 29 C 7.844280 8.196938 8.049598 8.119175 8.028277 30 C 6.538601 6.990687 6.940312 6.985951 6.796455 31 C 10.052816 10.349816 10.260917 10.456572 10.431955 32 H 5.707285 6.396429 7.105487 6.703228 5.843644 33 H 5.499271 6.099131 5.993784 4.899154 3.900079 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387562 4.376971 3.700228 2.720748 37 H 5.620604 6.437065 7.257036 7.639040 7.172958 38 H 7.232987 7.853207 8.386960 8.761685 8.454709 39 H 9.252363 9.702905 9.991428 10.350709 10.192306 40 H 8.343392 8.615991 8.291082 8.269829 8.245874 41 H 5.998855 6.436871 6.242886 6.143943 5.941632 42 H 4.295640 5.226573 5.241830 4.225632 2.928674 43 H 4.685114 5.877657 6.282936 5.519405 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472916 5.509850 4.953685 3.761356 2.419432 30 C 5.114796 4.125740 3.772324 2.483432 1.398198 31 C 8.819984 7.723163 6.625725 5.704825 4.230439 32 H 6.346462 7.349427 9.047315 9.483745 10.918716 33 H 5.014471 6.460428 8.787091 8.611543 9.788029 34 H 2.965860 3.099620 4.347833 4.738499 6.080120 35 H 4.882070 5.318202 6.780135 6.366878 7.077221 36 H 1.084846 2.122314 4.471730 3.899890 4.927741 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853568 2.728392 2.737251 2.159562 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719561 4.034854 2.670156 2.141784 42 H 2.762319 4.151343 6.480838 6.206920 7.346634 43 H 3.051539 4.062906 6.029329 6.066409 7.330795 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931968 13.254924 13.654641 12.787387 11.411858 33 H 11.073939 12.193854 12.177033 11.026348 9.779124 34 H 6.997233 8.275403 8.737812 8.029914 6.705447 35 H 8.162102 9.020679 8.931258 7.955772 6.972155 36 H 6.257557 7.314513 7.289798 6.190095 4.902508 37 H 2.915355 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624319 9.729927 9.737917 8.631984 7.368878 43 H 8.451767 9.652890 9.877457 8.943535 7.634845 31 32 33 34 35 31 C 0.000000 32 H 15.066862 0.000000 33 H 13.464043 4.163096 0.000000 34 H 10.130242 5.620920 6.059301 0.000000 35 H 10.053570 8.144759 6.989144 4.186854 0.000000 36 H 8.603522 6.919802 4.897455 3.974544 5.127154 37 H 6.632545 9.730292 9.760064 5.053161 7.592925 38 H 4.580538 11.775566 11.293635 6.878023 8.504229 39 H 2.671745 14.059966 13.175717 9.049510 9.917635 40 H 2.673083 13.269100 11.201523 8.647795 8.139703 41 H 4.596757 10.792079 8.889422 6.311537 6.322097 42 H 11.039109 5.196735 2.577364 4.781786 6.217929 43 H 11.230195 4.791365 3.556562 4.774094 7.295312 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621719 2.248050 0.000000 39 H 8.318565 4.700131 2.453234 0.000000 40 H 6.499439 6.335959 4.949131 4.294179 0.000000 41 H 4.083138 4.785243 4.287364 4.948671 2.478736 42 H 2.504245 7.485121 8.874394 10.706404 8.879201 43 H 3.185300 6.905717 8.515492 10.536025 9.359244 41 42 43 41 H 0.000000 42 H 6.531316 0.000000 43 H 6.982093 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185742 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3574830262 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000015 -0.000010 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3060. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1931 40. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3060. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2269 211. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000792 0.000000188 -0.000000229 2 9 0.000000534 0.000001463 -0.000000201 3 9 0.000001203 -0.000000220 0.000000279 4 8 -0.000000520 -0.000000128 -0.000000096 5 1 -0.000000470 -0.000000102 -0.000000095 6 7 0.000000337 -0.000000332 0.000000266 7 7 0.000000023 -0.000000446 0.000000095 8 7 0.000000229 -0.000000448 0.000000142 9 7 -0.000000049 -0.000000027 -0.000000137 10 7 -0.000000061 -0.000000015 -0.000000081 11 6 -0.000000007 -0.000000463 0.000000069 12 6 0.000000338 -0.000000642 0.000000338 13 6 0.000000096 -0.000000739 0.000000057 14 6 -0.000000046 -0.000000330 0.000000062 15 6 0.000000415 -0.000000001 0.000000102 16 6 0.000000025 0.000000615 -0.000000122 17 6 0.000000355 0.000001109 -0.000000173 18 6 0.000001062 0.000000845 0.000000105 19 6 0.000000822 0.000000427 0.000000178 20 6 0.000000634 0.000000197 0.000000309 21 6 0.000000044 -0.000000267 0.000000159 22 6 -0.000000274 -0.000000084 -0.000000079 23 6 -0.000000907 0.000000093 -0.000000393 24 6 -0.000000477 -0.000000036 -0.000000140 25 6 -0.000000417 0.000000043 -0.000000139 26 6 -0.000000805 0.000000132 -0.000000158 27 6 -0.000000664 0.000000170 -0.000000234 28 6 -0.000000207 -0.000000026 -0.000000177 29 6 0.000000102 -0.000000106 0.000000042 30 6 0.000000026 0.000000041 0.000000071 31 6 -0.000000234 0.000000111 0.000000101 32 1 -0.000000166 -0.000000191 -0.000000040 33 1 0.000000753 -0.000000825 0.000000414 34 1 -0.000000175 0.000000632 -0.000000206 35 1 0.000001212 0.000001098 0.000000010 36 1 0.000000310 -0.000000429 0.000000200 37 1 -0.000001169 0.000000318 -0.000000399 38 1 -0.000001076 0.000000266 -0.000000389 39 1 -0.000000925 0.000000276 -0.000000340 40 1 0.000000432 -0.000000203 0.000000180 41 1 0.000000294 -0.000000188 0.000000107 42 1 0.000000417 -0.000000813 0.000000335 43 1 -0.000000223 -0.000000961 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001463 RMS 0.000000460 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 0.000000075 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= -4.68D-11 DEPred=-6.19D-12 R= 7.57D+00 Trust test= 7.57D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.06242347D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 -0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 -0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05147 0.00000 0.00000 -0.00000 -0.00000 2.05147 R20 2.06580 -0.00000 0.00000 -0.00000 -0.00000 2.06580 R21 2.94621 -0.00000 0.00000 0.00000 0.00000 2.94621 R22 2.77978 -0.00000 0.00000 -0.00000 -0.00000 2.77978 R23 2.80287 0.00000 0.00000 -0.00000 -0.00000 2.80287 R24 2.78383 0.00000 0.00000 -0.00000 -0.00000 2.78383 R25 2.97925 0.00000 0.00000 0.00000 0.00000 2.97925 R26 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74146 -0.00000 0.00000 -0.00000 -0.00000 2.74146 R29 2.53896 -0.00000 0.00000 -0.00000 -0.00000 2.53896 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51026 0.00000 0.00000 -0.00000 -0.00000 2.51026 R32 2.79126 -0.00000 0.00000 -0.00000 -0.00000 2.79126 R33 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R34 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R35 2.03991 0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78647 0.00000 0.00000 0.00000 0.00000 2.78647 R37 2.64364 0.00000 0.00000 0.00000 0.00000 2.64364 R38 2.64221 0.00000 0.00000 0.00000 0.00000 2.64221 R39 2.61418 -0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R41 2.64195 0.00000 0.00000 -0.00000 -0.00000 2.64195 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R44 2.71040 0.00000 0.00000 0.00000 0.00000 2.71040 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 R47 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A1 1.55224 0.00000 0.00000 0.00000 0.00000 1.55224 A2 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A3 1.79634 0.00000 0.00000 0.00000 0.00000 1.79634 A4 1.79499 0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.90655 0.00000 0.00000 -0.00000 -0.00000 1.90655 A6 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A7 2.28237 0.00000 0.00000 0.00000 0.00000 2.28238 A8 1.95571 0.00000 0.00000 0.00000 0.00000 1.95571 A9 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A10 2.15801 0.00000 0.00000 -0.00000 -0.00000 2.15801 A11 2.12562 0.00000 0.00000 0.00000 0.00000 2.12562 A12 1.92730 0.00000 0.00000 -0.00000 -0.00000 1.92730 A13 2.21085 -0.00000 0.00000 0.00000 0.00000 2.21085 A14 2.14501 -0.00000 0.00000 -0.00000 -0.00000 2.14501 A15 1.93301 0.00000 0.00000 -0.00000 -0.00000 1.93301 A16 1.88749 0.00000 0.00000 0.00000 0.00000 1.88749 A17 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A18 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A20 1.90818 -0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A22 2.01142 0.00000 0.00000 -0.00000 -0.00000 2.01142 A23 2.00318 -0.00000 0.00000 -0.00000 -0.00000 2.00318 A24 2.12862 -0.00000 0.00000 0.00000 0.00000 2.12862 A25 2.10606 -0.00000 0.00000 0.00000 0.00000 2.10606 A26 2.03719 0.00000 0.00000 0.00000 0.00000 2.03719 A27 2.14979 -0.00000 0.00000 0.00000 0.00000 2.14979 A28 1.94103 -0.00000 0.00000 0.00000 0.00000 1.94103 A29 2.08288 0.00000 0.00000 0.00000 0.00000 2.08288 A30 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A31 2.10252 -0.00000 0.00000 0.00000 0.00000 2.10252 A32 2.08094 0.00000 0.00000 -0.00000 -0.00000 2.08094 A33 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A34 2.11024 -0.00000 0.00000 0.00000 0.00000 2.11024 A35 2.07335 -0.00000 0.00000 0.00000 0.00000 2.07335 A36 2.08325 0.00000 0.00000 -0.00000 -0.00000 2.08325 A37 2.01875 0.00000 0.00000 0.00000 0.00000 2.01875 A38 2.06751 -0.00000 0.00000 -0.00000 -0.00000 2.06751 A39 2.17806 -0.00000 0.00000 -0.00000 -0.00000 2.17806 A40 2.15312 0.00000 0.00000 -0.00000 -0.00000 2.15312 A41 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05842 A42 2.12365 0.00000 0.00000 -0.00000 -0.00000 2.12365 A43 2.09038 -0.00000 0.00000 0.00000 0.00000 2.09038 A44 2.18802 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2.10026 A63 2.07369 0.00000 0.00000 -0.00000 -0.00000 2.07369 A64 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A65 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A66 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A67 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A68 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A69 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A70 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A71 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A72 2.09997 -0.00000 0.00000 0.00000 0.00000 2.09997 A73 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A74 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A75 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A76 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14094 A77 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.01125 0.00000 0.00000 0.00000 0.00000 0.01125 D2 3.12924 0.00000 0.00000 0.00000 0.00000 3.12924 D3 -0.01016 -0.00000 0.00000 -0.00000 -0.00000 -0.01016 D4 3.13615 0.00000 0.00000 0.00001 0.00001 3.13615 D5 -0.80379 0.00000 0.00000 0.00003 0.00003 -0.80376 D6 1.75296 -0.00000 0.00000 0.00003 0.00003 1.75299 D7 2.97443 0.00000 0.00000 0.00003 0.00003 2.97446 D8 -0.00866 0.00000 0.00000 -0.00000 -0.00000 -0.00866 D9 3.13352 0.00000 0.00000 0.00000 0.00000 3.13352 D10 0.00889 -0.00000 0.00000 0.00000 0.00000 0.00889 D11 -3.12562 -0.00000 0.00000 0.00000 0.00000 -3.12562 D12 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D13 3.12704 0.00000 0.00000 -0.00001 -0.00001 3.12703 D14 0.00480 -0.00000 0.00000 -0.00000 -0.00000 0.00480 D15 -3.13736 -0.00000 0.00000 -0.00000 -0.00000 -3.13736 D16 -0.00663 0.00000 0.00000 -0.00000 -0.00000 -0.00663 D17 3.12820 -0.00000 0.00000 -0.00000 -0.00000 3.12820 D18 -3.13033 0.00000 0.00000 0.00001 0.00001 -3.13032 D19 0.00449 -0.00000 0.00000 0.00001 0.00001 0.00451 D20 -0.88443 -0.00000 0.00000 -0.00005 -0.00005 -0.88447 D21 -3.03669 -0.00000 0.00000 -0.00005 -0.00005 -3.03674 D22 1.17447 -0.00000 0.00000 -0.00005 -0.00005 1.17442 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-2.56673 D41 2.45207 -0.00000 0.00000 -0.00000 -0.00000 2.45206 D42 -0.06818 -0.00000 0.00000 -0.00001 -0.00001 -0.06818 D43 0.09740 -0.00000 0.00000 0.00000 0.00000 0.09740 D44 2.66497 -0.00000 0.00000 0.00000 0.00000 2.66497 D45 -2.35371 -0.00000 0.00000 0.00000 0.00000 -2.35370 D46 0.21386 -0.00000 0.00000 0.00000 0.00000 0.21386 D47 -2.87498 0.00000 0.00000 0.00000 0.00000 -2.87498 D48 0.27997 0.00000 0.00000 -0.00000 -0.00000 0.27997 D49 -0.28336 0.00000 0.00000 0.00000 0.00000 -0.28336 D50 2.87159 0.00000 0.00000 0.00000 0.00000 2.87159 D51 2.28867 0.00000 0.00000 0.00000 0.00000 2.28867 D52 -0.83956 -0.00000 0.00000 -0.00000 -0.00000 -0.83956 D53 0.07754 0.00000 0.00000 -0.00000 -0.00000 0.07754 D54 3.06492 0.00000 0.00000 -0.00000 -0.00000 3.06492 D55 -2.47238 -0.00000 0.00000 -0.00000 -0.00000 -2.47239 D56 0.51500 -0.00000 0.00000 -0.00000 -0.00000 0.51500 D57 1.24609 -0.00000 0.00000 -0.00000 -0.00000 1.24608 D58 -2.04972 -0.00000 0.00000 -0.00000 -0.00000 -2.04972 D59 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0.00000 0.00000 0.00000 0.00000 -0.00092 D96 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D97 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00097 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13839 D100 -0.00201 -0.00000 0.00000 0.00000 0.00000 -0.00201 D101 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D102 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D103 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 D104 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D105 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.806832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681353 5.296143 7.291133 2 9 0 -1.137526 7.905015 3.756110 3 9 0 3.818363 9.714348 3.895169 4 8 0 3.133396 5.687225 4.876695 5 1 0 3.391168 5.429053 3.965723 6 7 0 5.358876 7.366255 0.981255 7 7 0 4.540848 5.973065 2.545063 8 7 0 5.011687 7.104859 3.122688 9 7 0 2.004540 7.550157 8.468183 10 7 0 -0.402209 9.353902 15.460051 11 6 0 4.769172 6.181513 1.262331 12 6 0 5.489026 7.920805 2.171433 13 6 0 4.924409 7.275542 4.563127 14 6 0 3.515673 7.001732 5.052189 15 6 0 2.372609 8.051836 4.905969 16 6 0 1.032753 7.532440 4.538625 17 6 0 0.076645 8.366357 4.096356 18 6 0 0.271831 9.798996 4.214797 19 6 0 1.548646 10.216414 4.189282 20 6 0 2.585982 9.405636 4.365749 21 6 0 3.013384 7.630616 6.283464 22 6 0 2.262682 6.939596 7.351490 23 6 0 1.047625 5.496008 8.873038 24 6 0 1.313237 6.747722 9.348473 25 6 0 0.937733 7.291094 10.666803 26 6 0 0.270454 6.511199 11.617370 27 6 0 -0.076398 7.036773 12.849104 28 6 0 0.242500 8.363431 13.153818 29 6 0 0.909771 9.151770 12.213009 30 6 0 1.251851 8.616330 10.983090 31 6 0 -0.114363 8.912064 14.430069 32 1 0 4.500630 5.453244 0.510695 33 1 0 5.907861 8.892270 2.387973 34 1 0 0.829463 6.475480 4.642582 35 1 0 -0.577662 10.416231 4.500389 36 1 0 3.614095 8.436811 6.691003 37 1 0 0.524759 4.685895 9.358412 38 1 0 0.017866 5.479857 11.399590 39 1 0 -0.593090 6.425000 13.579451 40 1 0 1.156677 10.180289 12.449807 41 1 0 1.768598 9.220216 10.248003 42 1 0 5.254246 8.281126 4.805020 43 1 0 5.585837 6.551685 5.046418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220028 0.000000 3 F 5.968243 5.277676 0.000000 4 O 2.844449 4.941162 4.201225 0.000000 5 H 3.741588 5.165598 4.307113 0.981309 0.000000 6 N 7.591055 7.084725 4.046927 4.790235 4.065917 7 N 5.582125 6.119069 4.042520 2.738454 1.906827 8 N 5.633694 6.233322 2.971562 2.934996 2.478934 9 N 2.563294 5.674693 5.374582 4.200431 5.166620 10 N 9.356167 11.816184 12.316235 11.745316 12.724532 11 C 6.831176 6.639163 4.507416 3.997963 3.126248 12 C 6.899170 6.813417 2.996528 4.225672 3.718778 13 C 4.677334 6.147730 2.759942 2.414291 2.473306 14 C 3.359558 4.914062 2.964558 1.380167 1.915523 15 C 3.709540 3.696591 2.424019 2.484158 2.966566 16 C 3.605276 2.336933 3.596440 2.816347 3.211630 17 C 4.712527 1.342690 3.982212 4.138889 4.430675 18 C 5.632609 2.404962 3.561913 5.053050 5.374821 19 C 5.817918 3.570116 2.343115 4.847424 5.134558 20 C 5.124857 4.060546 1.354811 3.793060 4.076954 21 C 2.870447 4.867533 3.270150 2.402118 3.218931 22 C 1.744284 5.041846 4.697398 2.907093 3.875389 23 C 1.715803 6.063099 7.088763 4.511958 5.438604 24 C 2.544649 6.214507 6.694404 4.943120 5.918672 25 C 3.990984 7.241636 7.747594 6.396772 7.375026 26 C 4.709918 8.107068 9.081862 7.369673 8.334122 27 C 6.083627 9.195781 10.124797 8.699619 9.670741 28 C 6.771235 9.509550 10.016704 9.166795 10.146219 29 C 6.299688 8.790050 8.829658 8.412437 9.382626 30 C 4.983840 7.644890 7.617824 7.029077 7.998677 31 C 8.201456 10.770071 11.273602 10.593134 11.572495 32 H 7.344886 6.952173 5.484265 4.581051 3.628872 33 H 7.405166 7.244581 2.704339 4.915659 4.562556 34 H 3.021817 2.588137 4.470170 2.446275 2.848767 35 H 6.253536 2.678359 4.492657 6.023044 6.396048 36 H 3.736234 5.610197 3.080667 3.329115 4.064905 37 H 2.446172 6.671711 8.122819 5.281425 6.152209 38 H 4.436255 8.101797 9.417591 7.231714 8.163585 39 H 6.781619 9.949116 11.138494 9.495735 10.454185 40 H 7.123348 9.274730 8.971260 9.024803 9.977318 41 H 4.914167 7.233256 6.693594 6.572339 7.514831 42 H 5.277921 6.488176 2.223446 3.351338 3.508533 43 H 4.675481 6.978539 3.801549 2.605870 2.691612 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206064 6.633508 6.149434 0.000000 10 N 15.709118 14.235898 13.659392 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439641 12 C 1.319465 2.198256 1.341084 7.206114 14.606430 13 C 3.609266 2.432313 1.453140 4.883699 12.305909 14 C 4.483613 2.897382 2.443700 3.775355 11.366885 15 C 4.979076 3.820528 3.322889 3.616148 10.990161 16 C 5.603377 4.325814 4.244952 4.047976 11.164874 17 C 6.213375 5.297497 5.185947 4.847251 11.416572 18 C 6.500158 5.970784 5.560334 5.113790 11.274226 19 C 5.738701 5.446351 4.776196 5.062189 11.470833 20 C 4.827299 4.349591 3.566907 4.539917 11.489800 21 C 5.803847 4.365348 3.776260 2.407745 9.942120 22 C 7.095658 5.406105 5.046495 1.298624 8.870134 23 C 9.185040 7.243857 7.167197 2.301982 7.770078 24 C 9.314511 7.569938 7.250274 1.377212 6.861947 25 C 10.647160 8.982333 8.575865 2.457462 5.387564 26 C 11.821595 10.041545 9.746350 3.742174 4.826969 27 C 13.057435 11.341239 10.977086 4.877123 3.506036 28 C 13.241713 11.693389 11.178225 5.071625 2.591407 29 C 12.212080 10.805465 10.180840 4.217512 3.507910 30 C 10.884257 9.434228 8.843462 2.833376 4.829401 31 C 14.601934 13.098171 12.545885 6.472142 1.157126 32 H 2.148866 2.100115 3.132334 8.599368 16.209140 33 H 2.146849 3.227253 2.130205 7.348887 14.522717 34 H 5.891891 4.292597 4.494129 4.143786 11.261437 35 H 7.545141 7.054373 6.641090 5.534035 11.012426 36 H 6.065606 4.910981 4.057120 2.556403 9.688548 37 H 10.036423 8.012959 8.054078 3.344586 7.738188 38 H 11.858608 9.955062 9.802345 4.101970 5.627791 39 H 13.965186 12.178641 11.883586 5.842835 3.485909 40 H 12.534152 11.280838 10.550570 4.846628 3.489213 41 H 10.109396 8.807079 8.109406 2.452045 5.647630 42 H 3.933079 3.308094 2.067046 4.951129 12.110988 43 H 4.152179 2.771927 2.082399 5.052832 12.335026 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480841 2.540740 0.000000 14 C 4.075175 3.610758 1.516144 0.000000 15 C 4.745285 4.148122 2.689212 1.559068 0.000000 16 C 5.149751 5.060908 3.900203 2.590422 1.483215 17 C 5.901276 5.761746 4.990849 3.821352 2.454761 18 C 6.483002 5.909489 5.304304 4.364450 2.818431 19 C 5.934581 4.986795 4.492690 3.866262 2.424449 20 C 4.979206 3.930319 3.169307 2.667261 1.473139 21 C 5.513118 4.808514 2.595699 1.470995 1.576551 22 C 6.628352 6.181024 3.869447 2.619281 2.688817 23 C 8.499571 8.397451 6.063953 4.791383 4.901579 24 C 8.811911 8.385895 6.018197 4.834594 4.749613 25 C 10.215440 9.658267 7.290315 6.184933 5.985383 26 C 11.294866 10.883300 8.485627 7.339868 7.199689 27 C 12.588262 12.073447 9.681038 8.584642 8.373851 28 C 12.909648 12.179275 9.843970 8.843318 8.524170 29 C 11.984772 11.104868 8.840715 7.917748 7.532767 30 C 10.620407 9.802178 7.516736 6.550374 6.205332 31 C 14.307137 13.514981 11.199284 10.235778 9.880966 32 H 1.080485 3.134299 4.463470 4.898278 5.531690 33 H 3.148315 1.079842 2.883103 4.049043 4.420932 34 H 5.199406 5.468735 4.173128 2.767750 2.221615 35 H 7.550265 6.961027 6.335666 5.358981 3.802494 36 H 5.990914 4.920176 2.755598 2.180561 2.208130 37 H 9.262746 9.314572 7.004138 5.731686 5.879486 38 H 11.217453 11.002304 8.604410 7.405420 7.370685 39 H 13.435944 13.014317 10.604731 9.483077 9.309740 40 H 12.417728 11.380663 9.210488 8.390044 7.932105 41 H 9.948842 8.986714 6.786657 5.913579 5.501569 42 H 4.146603 2.668470 1.085590 2.172690 2.892507 43 H 3.888867 3.185812 1.093172 2.118527 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412704 1.450717 0.000000 19 C 2.755341 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352193 1.328370 0.000000 21 C 2.641402 3.734863 4.061696 3.635576 2.647830 22 C 3.126724 4.172566 4.688123 4.609441 3.885940 23 C 4.788989 5.656713 6.388801 6.668645 6.161768 24 C 4.881506 5.633283 6.062131 6.221294 5.788949 25 C 6.133666 6.713304 6.954235 7.133652 6.847722 26 C 7.192543 7.748860 8.099858 8.398743 8.144044 27 C 8.398808 8.854480 9.072067 9.367145 9.201472 28 C 8.691180 9.058982 9.053608 9.246755 9.154685 29 C 7.844332 8.197014 8.049675 8.119226 8.028302 30 C 6.538651 6.990759 6.940384 6.985999 6.796478 31 C 10.052856 10.349875 10.260973 10.456608 10.431971 32 H 5.707315 6.396471 7.105539 6.703283 5.843691 33 H 5.499192 6.099036 5.993686 4.899063 3.900003 34 H 1.081341 2.107253 3.397015 3.836313 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323864 36 H 3.480509 4.387564 4.376971 3.700226 2.720744 37 H 5.620608 6.437068 7.257034 7.639038 7.172955 38 H 7.232976 7.853188 8.386936 8.761666 8.454695 39 H 9.252369 9.702913 9.991431 10.350707 10.192301 40 H 8.343457 8.616088 8.291184 8.269899 8.245908 41 H 5.998921 6.436967 6.242986 6.144013 5.941667 42 H 4.295637 5.226569 5.241827 4.225629 2.928672 43 H 4.685115 5.877657 6.282936 5.519405 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474535 0.000000 26 C 6.101419 4.727603 3.027535 2.508233 1.398955 27 C 7.280593 5.975324 4.409817 3.777440 2.419830 28 C 7.444232 6.306778 5.214923 4.270556 2.796158 29 C 6.472913 5.509850 4.953687 3.761357 2.419432 30 C 5.114794 4.125740 3.772325 2.483433 1.398198 31 C 8.819982 7.723163 6.625726 5.704826 4.230439 32 H 6.346472 7.349431 9.047312 9.483748 10.918721 33 H 5.014441 6.460400 8.787068 8.611517 9.788001 34 H 2.965863 3.099630 4.347841 4.738519 6.080148 35 H 4.882072 5.318207 6.780134 6.366898 7.077257 36 H 1.084846 2.122313 4.471730 3.899887 4.927735 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306634 4.853570 2.728393 2.737252 2.159563 39 H 8.227490 6.870789 5.070039 4.651818 3.402507 40 H 6.926181 6.141512 5.894714 4.628747 3.402129 41 H 4.449032 3.719560 4.034855 2.670156 2.141784 42 H 2.762322 4.151346 6.480843 6.206920 7.346629 43 H 3.051538 4.062904 6.029332 6.066400 7.330779 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931970 13.254927 13.654649 12.787397 11.411868 33 H 11.073917 12.193830 12.177003 11.026313 9.779090 34 H 6.997245 8.275424 8.737850 8.029966 6.705497 35 H 8.162107 9.020701 8.931321 7.955868 6.972243 36 H 6.257557 7.314510 7.289789 6.190080 4.902493 37 H 2.915356 4.251228 5.292357 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624323 9.729927 9.737906 8.631964 7.368859 43 H 8.451766 9.652881 9.877429 8.943493 7.634806 31 32 33 34 35 31 C 0.000000 32 H 15.066870 0.000000 33 H 13.464013 4.163097 0.000000 34 H 10.130284 5.620936 6.059229 0.000000 35 H 10.053642 8.144812 6.989046 4.186854 0.000000 36 H 8.603512 6.919813 4.897435 3.974547 5.127156 37 H 6.632547 9.730287 9.760041 5.053169 7.592923 38 H 4.580538 11.775564 11.293619 6.878016 8.504200 39 H 2.671744 14.059967 13.175696 9.049521 9.917638 40 H 2.673083 13.269114 11.201484 8.647858 8.139831 41 H 4.596757 10.792092 8.889382 6.311600 6.322219 42 H 11.039095 5.196737 2.577367 4.781783 6.217928 43 H 11.230164 4.791349 3.556595 4.774094 7.295312 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621724 2.248048 0.000000 39 H 8.318564 4.700132 2.453234 0.000000 40 H 6.499420 6.335961 4.949131 4.294179 0.000000 41 H 4.083116 4.785245 4.287364 4.948671 2.478736 42 H 2.504249 7.485127 8.874409 10.706409 8.879171 43 H 3.185298 6.905721 8.515510 10.536026 9.359188 41 42 43 41 H 0.000000 42 H 6.531286 0.000000 43 H 6.982038 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185728 0.0636831 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3566951132 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000008 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1756. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2083 671. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1756. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1772 1239. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 Conv=0.85D-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 -0.000000814 0.000000165 -0.000000349 2 9 0.000000139 0.000001308 -0.000000286 3 9 0.000000605 -0.000000233 0.000000427 4 8 -0.000000416 -0.000000066 0.000000030 5 1 -0.000000475 -0.000000151 -0.000000143 6 7 0.000000497 -0.000000569 0.000000125 7 7 -0.000000323 -0.000000284 0.000000110 8 7 -0.000000026 -0.000000832 -0.000000128 9 7 -0.000000227 -0.000000130 0.000000102 10 7 -0.000000064 -0.000000042 -0.000000265 11 6 0.000000036 -0.000000128 0.000000103 12 6 0.000000642 -0.000000662 0.000000492 13 6 0.000000119 -0.000000610 0.000000437 14 6 -0.000000012 -0.000000509 0.000000049 15 6 0.000000137 0.000000401 0.000000159 16 6 0.000000247 0.000000542 -0.000000132 17 6 0.000000757 0.000001060 0.000000023 18 6 0.000000782 0.000000803 -0.000000034 19 6 0.000001298 0.000000481 0.000000269 20 6 0.000001103 0.000000081 0.000000043 21 6 0.000000094 -0.000000168 -0.000000038 22 6 -0.000000246 -0.000000192 -0.000000063 23 6 -0.000000758 0.000000263 -0.000000125 24 6 -0.000000516 0.000000107 -0.000000211 25 6 -0.000000390 0.000000083 -0.000000108 26 6 -0.000000676 0.000000206 -0.000000330 27 6 -0.000000664 0.000000066 -0.000000295 28 6 -0.000000248 0.000000047 -0.000000122 29 6 0.000000122 -0.000000062 -0.000000005 30 6 -0.000000006 -0.000000229 -0.000000064 31 6 -0.000000233 0.000000134 0.000000303 32 1 -0.000000223 -0.000000134 -0.000000023 33 1 0.000000812 -0.000000849 0.000000373 34 1 -0.000000197 0.000000692 -0.000000204 35 1 0.000001100 0.000001218 0.000000082 36 1 0.000000310 -0.000000503 0.000000185 37 1 -0.000001166 0.000000292 -0.000000455 38 1 -0.000001057 0.000000286 -0.000000375 39 1 -0.000000942 0.000000263 -0.000000306 40 1 0.000000402 -0.000000171 0.000000177 41 1 0.000000251 -0.000000190 0.000000151 42 1 0.000000396 -0.000000845 0.000000293 43 1 -0.000000167 -0.000000938 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001308 RMS 0.000000468 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 0.000000081 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= 3.91D-11 DEPred=-4.81D-11 R=-8.14D-01 Trust test=-8.14D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-8.76119035D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52011 0.47989 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 -0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 -0.00000 -0.00000 0.00000 -0.00000 2.04182 R17 2.04061 -0.00000 0.00000 -0.00000 0.00000 2.04061 R18 2.86510 0.00000 -0.00000 0.00000 -0.00000 2.86510 R19 2.05147 -0.00000 0.00000 -0.00000 0.00000 2.05147 R20 2.06580 -0.00000 0.00000 -0.00000 0.00000 2.06580 R21 2.94621 0.00000 -0.00000 0.00000 0.00000 2.94621 R22 2.77978 -0.00000 0.00000 -0.00000 0.00000 2.77978 R23 2.80287 -0.00000 0.00000 -0.00000 0.00000 2.80287 R24 2.78383 0.00000 0.00000 0.00000 0.00000 2.78383 R25 2.97925 -0.00000 -0.00000 -0.00000 -0.00000 2.97925 R26 2.53897 -0.00000 -0.00000 0.00000 -0.00000 2.53897 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74146 -0.00000 0.00000 -0.00000 -0.00000 2.74146 R29 2.53896 0.00000 0.00000 0.00000 0.00000 2.53896 R30 2.05640 0.00000 0.00000 -0.00000 0.00000 2.05640 R31 2.51026 -0.00000 0.00000 0.00000 0.00000 2.51026 R32 2.79126 0.00000 0.00000 -0.00000 0.00000 2.79126 R33 2.05006 -0.00000 -0.00000 -0.00000 -0.00000 2.05006 R34 2.57958 -0.00000 -0.00000 -0.00000 -0.00000 2.57958 R35 2.03991 -0.00000 0.00000 -0.00000 0.00000 2.03991 R36 2.78647 -0.00000 -0.00000 0.00000 -0.00000 2.78647 R37 2.64364 -0.00000 -0.00000 0.00000 -0.00000 2.64364 R38 2.64221 -0.00000 -0.00000 -0.00000 -0.00000 2.64221 R39 2.61418 -0.00000 -0.00000 -0.00000 -0.00000 2.61418 R40 2.04832 -0.00000 -0.00000 0.00000 0.00000 2.04832 R41 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R44 2.71040 0.00000 -0.00000 0.00000 0.00000 2.71040 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R47 2.04585 -0.00000 -0.00000 -0.00000 -0.00000 2.04585 A1 1.55224 -0.00000 -0.00000 0.00000 -0.00000 1.55224 A2 1.87115 0.00000 -0.00000 0.00000 -0.00000 1.87115 A3 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0.00000 0.00141 D92 -3.13792 0.00000 0.00000 0.00000 0.00000 -3.13792 D93 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D94 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D95 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D96 3.14116 0.00000 -0.00000 -0.00000 -0.00000 3.14116 D97 -0.00097 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D98 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14138 D99 3.13839 0.00000 -0.00000 -0.00000 -0.00000 3.13839 D100 -0.00201 -0.00000 -0.00000 -0.00000 -0.00000 -0.00201 D101 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D102 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D103 3.14044 0.00000 -0.00000 -0.00000 -0.00000 3.14044 D104 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D105 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D108 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 D110 3.14110 -0.00000 -0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.880968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681362 5.296138 7.291137 2 9 0 -1.137527 7.905030 3.756127 3 9 0 3.818370 9.714342 3.895167 4 8 0 3.133391 5.687222 4.876693 5 1 0 3.391150 5.429054 3.965717 6 7 0 5.358889 7.366254 0.981253 7 7 0 4.540817 5.973077 2.545049 8 7 0 5.011683 7.104854 3.122683 9 7 0 2.004543 7.550154 8.468183 10 7 0 -0.402230 9.353909 15.460041 11 6 0 4.769152 6.181526 1.262319 12 6 0 5.489048 7.920793 2.171435 13 6 0 4.924410 7.275531 4.563124 14 6 0 3.515673 7.001726 5.052189 15 6 0 2.372613 8.051836 4.905974 16 6 0 1.032754 7.532445 4.538633 17 6 0 0.076647 8.366367 4.096368 18 6 0 0.271840 9.799004 4.214809 19 6 0 1.548657 10.216417 4.189290 20 6 0 2.585990 9.405635 4.365752 21 6 0 3.013391 7.630611 6.283466 22 6 0 2.262688 6.939593 7.351492 23 6 0 1.047633 5.496004 8.873042 24 6 0 1.313242 6.747719 9.348474 25 6 0 0.937734 7.291093 10.666803 26 6 0 0.270482 6.511189 11.617381 27 6 0 -0.076375 7.036764 12.849112 28 6 0 0.242490 8.363434 13.153813 29 6 0 0.909735 9.151782 12.212993 30 6 0 1.251820 8.616340 10.983076 31 6 0 -0.114379 8.912069 14.430061 32 1 0 4.500593 5.453269 0.510678 33 1 0 5.907909 8.892246 2.387983 34 1 0 0.829460 6.475486 4.642591 35 1 0 -0.577649 10.416244 4.500404 36 1 0 3.614107 8.436802 6.691004 37 1 0 0.524766 4.685892 9.358415 38 1 0 0.017922 5.479838 11.399612 39 1 0 -0.593046 6.424984 13.579469 40 1 0 1.156615 10.180309 12.449780 41 1 0 1.768547 9.220232 10.247980 42 1 0 5.254252 8.281114 4.805019 43 1 0 5.585835 6.551669 5.046410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220033 0.000000 3 F 5.968244 5.277676 0.000000 4 O 2.844446 4.941162 4.201224 0.000000 5 H 3.741585 5.165588 4.307108 0.981309 0.000000 6 N 7.591062 7.084746 4.046926 4.790245 4.065928 7 N 5.582121 6.119048 4.042500 2.738453 1.906828 8 N 5.633693 6.233323 2.971557 2.934998 2.478939 9 N 2.563294 5.674682 5.374584 4.200431 5.166619 10 N 9.356167 11.816155 12.316237 11.745316 12.724531 11 C 6.831179 6.639157 4.507400 3.997969 3.126254 12 C 6.899176 6.813443 2.996537 4.225681 3.718788 13 C 4.677330 6.147731 2.759943 2.414291 2.473309 14 C 3.359556 4.914062 2.964558 1.380167 1.915522 15 C 3.709542 3.696591 2.424019 2.484158 2.966561 16 C 3.605279 2.336933 3.596439 2.816347 3.211622 17 C 4.712533 1.342690 3.982211 4.138890 4.430666 18 C 5.632615 2.404962 3.561912 5.053051 5.374812 19 C 5.817922 3.570116 2.343115 4.847424 5.134550 20 C 5.124860 4.060546 1.354810 3.793060 4.076948 21 C 2.870447 4.867532 3.270152 2.402118 3.218930 22 C 1.744284 5.041843 4.697400 2.907092 3.875387 23 C 1.715803 6.063097 7.088765 4.511956 5.438601 24 C 2.544649 6.214498 6.694406 4.943119 5.918670 25 C 3.990984 7.241620 7.747596 6.396771 7.375025 26 C 4.709917 8.107071 9.081866 7.369671 8.334120 27 C 6.083627 9.195777 10.124801 8.699617 9.670738 28 C 6.771235 9.509526 10.016706 9.166795 10.146218 29 C 6.299688 8.790009 8.829658 8.412438 9.382626 30 C 4.983840 7.644850 7.617823 7.029079 7.998677 31 C 8.201456 10.770043 11.273604 10.593134 11.572494 32 H 7.344888 6.952156 5.484244 4.581055 3.628877 33 H 7.405175 7.244625 2.704370 4.915670 4.562567 34 H 3.021819 2.588137 4.470169 2.446275 2.848760 35 H 6.253544 2.678359 4.492657 6.023045 6.396039 36 H 3.736233 5.610197 3.080671 3.329114 4.064904 37 H 2.446172 6.671709 8.122821 5.281422 6.152206 38 H 4.436254 8.101820 9.417596 7.231710 8.163580 39 H 6.781618 9.949123 11.138499 9.495732 10.454182 40 H 7.123348 9.274674 8.971258 9.024806 9.977319 41 H 4.914167 7.233200 6.693590 6.572342 7.514832 42 H 5.277917 6.488178 2.223450 3.351338 3.508535 43 H 4.675475 6.978539 3.801550 2.605869 2.691617 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206070 6.633504 6.149435 0.000000 10 N 15.709124 14.235896 13.659396 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439641 12 C 1.319465 2.198256 1.341084 7.206122 14.606438 13 C 3.609266 2.432315 1.453140 4.883700 12.305915 14 C 4.483620 2.897376 2.443701 3.775355 11.366887 15 C 4.979086 3.820512 3.322889 3.616144 10.990154 16 C 5.603393 4.325796 4.244953 4.047969 11.164858 17 C 6.213392 5.297475 5.185948 4.847242 11.416550 18 C 6.500171 5.970761 5.560333 5.113783 11.274206 19 C 5.738710 5.446328 4.776193 5.062185 11.470820 20 C 4.827305 4.349570 3.566903 4.539915 11.489795 21 C 5.803853 4.365341 3.776260 2.407746 9.942120 22 C 7.095664 5.406100 5.046495 1.298624 8.870134 23 C 9.185047 7.243854 7.167197 2.301982 7.770077 24 C 9.314518 7.569934 7.250275 1.377212 6.861947 25 C 10.647166 8.982330 8.575866 2.457462 5.387564 26 C 11.821601 10.041540 9.746349 3.742174 4.826969 27 C 13.057441 11.341235 10.977085 4.877123 3.506036 28 C 13.241719 11.693386 11.178228 5.071625 2.591408 29 C 12.212087 10.805464 10.180846 4.217513 3.507910 30 C 10.884263 9.434226 8.843468 2.833377 4.829401 31 C 14.601940 13.098169 12.545889 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599365 16.209137 33 H 2.146849 3.227252 2.130206 7.348899 14.522730 34 H 5.891910 4.292583 4.494131 4.143777 11.261420 35 H 7.545154 7.054349 6.641088 5.534027 11.012400 36 H 6.065607 4.910975 4.057119 2.556405 9.688553 37 H 10.036431 8.012956 8.054077 3.344586 7.738187 38 H 11.858613 9.955056 9.802340 4.101969 5.627791 39 H 13.965191 12.178636 11.883584 5.842834 3.485909 40 H 12.534158 11.280838 10.550579 4.846628 3.489213 41 H 10.109403 8.807079 8.109415 2.452046 5.647630 42 H 3.933078 3.308094 2.067046 4.951130 12.110994 43 H 4.152175 2.771937 2.082399 5.052836 12.335039 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075175 3.610766 1.516144 0.000000 15 C 4.745279 4.148137 2.689212 1.559069 0.000000 16 C 5.149746 5.060929 3.900203 2.590422 1.483215 17 C 5.901268 5.761770 4.990850 3.821352 2.454761 18 C 6.482990 5.909511 5.304305 4.364450 2.818431 19 C 5.934567 4.986814 4.492690 3.866262 2.424448 20 C 4.979193 3.930335 3.169306 2.667261 1.473139 21 C 5.513117 4.808521 2.595698 1.470995 1.576550 22 C 6.628352 6.181031 3.869447 2.619280 2.688816 23 C 8.499573 8.397458 6.063951 4.791381 4.901579 24 C 8.811912 8.385902 6.018197 4.834593 4.749610 25 C 10.215440 9.658274 7.290317 6.184933 5.985379 26 C 11.294867 10.883304 8.485624 7.339867 7.199690 27 C 12.588262 12.073452 9.681037 8.584641 8.373850 28 C 12.909648 12.179283 9.843975 8.843319 8.524164 29 C 11.984772 11.104878 8.840725 7.917750 7.532756 30 C 10.620407 9.802188 7.516745 6.550376 6.205321 31 C 14.307137 13.514989 11.199290 10.235779 9.880960 32 H 1.080485 3.134299 4.463471 4.898276 5.531679 33 H 3.148315 1.079842 2.883102 4.049056 4.420960 34 H 5.199407 5.468756 4.173129 2.767750 2.221615 35 H 7.550253 6.961048 6.335666 5.358982 3.802494 36 H 5.990911 4.920180 2.755597 2.180561 2.208130 37 H 9.262749 9.314578 7.004136 5.731684 5.879486 38 H 11.217453 11.002306 8.604401 7.405416 7.370691 39 H 13.435945 13.014321 10.604726 9.483075 9.309742 40 H 12.417728 11.380675 9.210503 8.390048 7.932091 41 H 9.948842 8.986726 6.786672 5.913583 5.501552 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888871 3.185804 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734862 4.061696 3.635576 2.647831 22 C 3.126721 4.172564 4.688123 4.609441 3.885940 23 C 4.788988 5.656713 6.388803 6.668647 6.161770 24 C 4.881500 5.633277 6.062127 6.221292 5.788948 25 C 6.133657 6.713292 6.954226 7.133647 6.847720 26 C 7.192544 7.748864 8.099865 8.398749 8.144048 27 C 8.398806 8.854479 9.072068 9.367148 9.201475 28 C 8.691167 9.058963 9.053591 9.246745 9.154681 29 C 7.844309 8.196981 8.049643 8.119204 8.028291 30 C 6.538628 6.990726 6.940352 6.985978 6.796467 31 C 10.052842 10.349855 10.260955 10.456597 10.431966 32 H 5.707303 6.396453 7.105516 6.703260 5.843672 33 H 5.499226 6.099077 5.993729 4.899104 3.900037 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387564 4.376972 3.700228 2.720746 37 H 5.620607 6.437068 7.257037 7.639039 7.172957 38 H 7.232988 7.853208 8.386958 8.761682 8.454705 39 H 9.252373 9.702920 9.991441 10.350716 10.192307 40 H 8.343427 8.616043 8.291138 8.269867 8.245892 41 H 5.998888 6.436920 6.242937 6.143978 5.941649 42 H 4.295638 5.226571 5.241829 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625726 5.704826 4.230439 32 H 6.346469 7.349430 9.047313 9.483747 10.918719 33 H 5.014454 6.460412 8.787077 8.611528 9.788013 34 H 2.965862 3.099626 4.347838 4.738511 6.080137 35 H 4.882072 5.318207 6.780138 6.366893 7.077247 36 H 1.084846 2.122314 4.471730 3.899888 4.927738 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141513 5.894714 4.628747 3.402129 41 H 4.449035 3.719561 4.034854 2.670156 2.141784 42 H 2.762321 4.151345 6.480840 6.206919 7.346631 43 H 3.051539 4.062905 6.029329 6.066403 7.330785 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254926 13.654646 12.787393 11.411864 33 H 11.073925 12.193839 12.177016 11.026329 9.779106 34 H 6.997244 8.275419 8.737836 8.029943 6.705474 35 H 8.162116 9.020703 8.931301 7.955828 6.972205 36 H 6.257556 7.314511 7.289793 6.190088 4.902500 37 H 2.915356 4.251228 5.292357 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624319 9.729925 9.737911 8.631974 7.368868 43 H 8.451762 9.652881 9.877439 8.943512 7.634824 31 32 33 34 35 31 C 0.000000 32 H 15.066867 0.000000 33 H 13.464026 4.163096 0.000000 34 H 10.130268 5.620930 6.059260 0.000000 35 H 10.053619 8.144789 6.989089 4.186854 0.000000 36 H 8.603516 6.919809 4.897443 3.974546 5.127157 37 H 6.632546 9.730289 9.760050 5.053165 7.592926 38 H 4.580539 11.775565 11.293624 6.878026 8.504227 39 H 2.671745 14.059967 13.175703 9.049522 9.917651 40 H 2.673083 13.269109 11.201503 8.647828 8.139774 41 H 4.596757 10.792087 8.889401 6.311569 6.322160 42 H 11.039101 5.196736 2.577366 4.781784 6.217929 43 H 11.230175 4.791356 3.556581 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621720 2.248049 0.000000 39 H 8.318563 4.700132 2.453234 0.000000 40 H 6.499430 6.335960 4.949131 4.294179 0.000000 41 H 4.083128 4.785244 4.287364 4.948672 2.478736 42 H 2.504247 7.485124 8.874399 10.706404 8.879186 43 H 3.185298 6.905718 8.515495 10.536020 9.359215 41 42 43 41 H 0.000000 42 H 6.531303 0.000000 43 H 6.982066 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185733 0.0636831 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3569118733 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000004 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3122 2939. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 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 -0.000000797 0.000000100 -0.000000273 2 9 0.000000325 0.000001394 -0.000000246 3 9 0.000000960 -0.000000263 0.000000334 4 8 -0.000000437 -0.000000119 -0.000000144 5 1 -0.000000494 -0.000000139 -0.000000115 6 7 0.000000377 -0.000000598 0.000000160 7 7 -0.000000195 -0.000000330 0.000000027 8 7 0.000000060 -0.000000637 0.000000329 9 7 -0.000000139 -0.000000114 -0.000000003 10 7 -0.000000117 0.000000040 0.000000009 11 6 -0.000000018 -0.000000257 0.000000016 12 6 0.000000553 -0.000000654 0.000000310 13 6 0.000000094 -0.000000680 0.000000206 14 6 -0.000000023 -0.000000232 0.000000026 15 6 0.000000279 0.000000096 0.000000073 16 6 0.000000244 0.000000607 -0.000000073 17 6 0.000000512 0.000000978 -0.000000091 18 6 0.000000941 0.000000920 0.000000075 19 6 0.000001063 0.000000485 0.000000198 20 6 0.000000860 0.000000062 0.000000208 21 6 0.000000052 -0.000000199 0.000000012 22 6 -0.000000258 -0.000000072 -0.000000017 23 6 -0.000000852 0.000000168 -0.000000278 24 6 -0.000000473 0.000000091 -0.000000159 25 6 -0.000000399 0.000000043 -0.000000125 26 6 -0.000000739 0.000000176 -0.000000266 27 6 -0.000000670 0.000000195 -0.000000217 28 6 -0.000000250 0.000000044 -0.000000079 29 6 0.000000084 -0.000000106 0.000000080 30 6 0.000000016 -0.000000105 0.000000031 31 6 -0.000000139 -0.000000005 -0.000000145 32 1 -0.000000189 -0.000000140 0.000000008 33 1 0.000000810 -0.000000755 0.000000444 34 1 -0.000000197 0.000000678 -0.000000218 35 1 0.000001144 0.000001140 0.000000055 36 1 0.000000303 -0.000000460 0.000000211 37 1 -0.000001177 0.000000300 -0.000000412 38 1 -0.000001082 0.000000283 -0.000000386 39 1 -0.000000940 0.000000277 -0.000000344 40 1 0.000000424 -0.000000217 0.000000173 41 1 0.000000282 -0.000000199 0.000000130 42 1 0.000000389 -0.000000836 0.000000308 43 1 -0.000000187 -0.000000960 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001394 RMS 0.000000457 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 0.000000024 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= -1.23D-11 DEPred=-2.88D-11 R= 4.26D-01 Trust test= 4.26D-01 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-9.18383883D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 -0.00000 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0.00000 2.09413 A7 2.28238 0.00000 0.00000 -0.00000 -0.00000 2.28238 A8 1.95571 0.00000 0.00000 0.00000 0.00000 1.95571 A9 1.99955 0.00000 0.00000 -0.00000 -0.00000 1.99955 A10 2.15801 -0.00000 0.00000 0.00000 0.00000 2.15801 A11 2.12562 -0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 -0.00000 0.00000 0.00000 0.00000 1.92730 A13 2.21085 0.00000 0.00000 0.00000 0.00000 2.21085 A14 2.14501 -0.00000 0.00000 -0.00000 -0.00000 2.14501 A15 1.93301 -0.00000 0.00000 -0.00000 -0.00000 1.93301 A16 1.88749 0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A19 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A20 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A21 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A22 2.01142 -0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 0.00000 0.00000 0.00000 0.00000 2.00318 A24 2.12862 0.00000 0.00000 -0.00000 -0.00000 2.12862 A25 2.10606 0.00000 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3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D97 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00097 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D100 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D101 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D102 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D103 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D104 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D105 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.166712D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681372 5.296135 7.291141 2 9 0 -1.137530 7.905013 3.756135 3 9 0 3.818361 9.714341 3.895161 4 8 0 3.133400 5.687221 4.876695 5 1 0 3.391156 5.429055 3.965718 6 7 0 5.358888 7.366260 0.981250 7 7 0 4.540815 5.973084 2.545047 8 7 0 5.011682 7.104861 3.122681 9 7 0 2.004546 7.550154 8.468184 10 7 0 -0.402234 9.353913 15.460038 11 6 0 4.769150 6.181533 1.262317 12 6 0 5.489048 7.920798 2.171433 13 6 0 4.924411 7.275538 4.563122 14 6 0 3.515676 7.001727 5.052189 15 6 0 2.372613 8.051832 4.905974 16 6 0 1.032755 7.532436 4.538636 17 6 0 0.076644 8.366354 4.096373 18 6 0 0.271831 9.798993 4.214813 19 6 0 1.548647 10.216410 4.189290 20 6 0 2.585983 9.405631 4.365750 21 6 0 3.013393 7.630611 6.283466 22 6 0 2.262693 6.939592 7.351494 23 6 0 1.047642 5.496002 8.873045 24 6 0 1.313246 6.747719 9.348475 25 6 0 0.937735 7.291094 10.666803 26 6 0 0.270455 6.511200 11.617369 27 6 0 -0.076404 7.036776 12.849100 28 6 0 0.242489 8.363436 13.153811 29 6 0 0.909761 9.151775 12.213002 30 6 0 1.251848 8.616332 10.983086 31 6 0 -0.114382 8.912072 14.430059 32 1 0 4.500590 5.453275 0.510677 33 1 0 5.907909 8.892252 2.387980 34 1 0 0.829464 6.475476 4.642595 35 1 0 -0.577659 10.416229 4.500411 36 1 0 3.614106 8.436805 6.691003 37 1 0 0.524778 4.685888 9.358420 38 1 0 0.017871 5.479857 11.399591 39 1 0 -0.593097 6.425004 13.579447 40 1 0 1.156662 10.180295 12.449798 41 1 0 1.768595 9.220217 10.247999 42 1 0 5.254250 8.281122 4.805016 43 1 0 5.585840 6.551679 5.046407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220031 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844447 4.941163 4.201223 0.000000 5 H 3.741586 5.165587 4.307106 0.981309 0.000000 6 N 7.591064 7.084750 4.046923 4.790246 4.065929 7 N 5.582121 6.119043 4.042494 2.738451 1.906826 8 N 5.633694 6.233323 2.971553 2.934998 2.478939 9 N 2.563294 5.674678 5.374585 4.200431 5.166619 10 N 9.356167 11.816147 12.316237 11.745317 12.724532 11 C 6.831180 6.639155 4.507394 3.997968 3.126254 12 C 6.899179 6.813448 2.996536 4.225683 3.718790 13 C 4.677331 6.147731 2.759942 2.414291 2.473310 14 C 3.359557 4.914062 2.964558 1.380167 1.915522 15 C 3.709542 3.696591 2.424019 2.484158 2.966559 16 C 3.605278 2.336933 3.596439 2.816347 3.211620 17 C 4.712530 1.342690 3.982211 4.138890 4.430664 18 C 5.632613 2.404963 3.561912 5.053051 5.374811 19 C 5.817920 3.570116 2.343115 4.847423 5.134548 20 C 5.124860 4.060546 1.354810 3.793060 4.076946 21 C 2.870447 4.867531 3.270153 2.402118 3.218930 22 C 1.744284 5.041841 4.697401 2.907093 3.875388 23 C 1.715803 6.063091 7.088766 4.511958 5.438603 24 C 2.544649 6.214491 6.694407 4.943120 5.918671 25 C 3.990984 7.241612 7.747597 6.396772 7.375026 26 C 4.709918 8.107043 9.081864 7.369673 8.334122 27 C 6.083627 9.195751 10.124800 8.699619 9.670740 28 C 6.771235 9.509518 10.016707 9.166796 10.146219 29 C 6.299688 8.790018 8.829661 8.412438 9.382626 30 C 4.983840 7.644862 7.617827 7.029078 7.998677 31 C 8.201456 10.770035 11.273605 10.593135 11.572495 32 H 7.344888 6.952152 5.484237 4.581054 3.628876 33 H 7.405178 7.244633 2.704374 4.915672 4.562569 34 H 3.021819 2.588137 4.470169 2.446276 2.848758 35 H 6.253540 2.678360 4.492657 6.023045 6.396037 36 H 3.736233 5.610196 3.080673 3.329115 4.064904 37 H 2.446171 6.671704 8.122822 5.281424 6.152208 38 H 4.436254 8.101775 9.417593 7.231714 8.163584 39 H 6.781618 9.949085 11.138496 9.495735 10.454185 40 H 7.123348 9.274697 8.971264 9.024805 9.977318 41 H 4.914167 7.233230 6.693598 6.572340 7.514830 42 H 5.277918 6.488178 2.223450 3.351338 3.508536 43 H 4.675477 6.978540 3.801550 2.605869 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206071 6.633503 6.149435 0.000000 10 N 15.709124 14.235895 13.659396 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206123 14.606439 13 C 3.609266 2.432315 1.453140 4.883701 12.305916 14 C 4.483621 2.897374 2.443700 3.775356 11.366887 15 C 4.979087 3.820507 3.322887 3.616143 10.990152 16 C 5.603395 4.325791 4.244952 4.047967 11.164855 17 C 6.213396 5.297469 5.185947 4.847238 11.416544 18 C 6.500174 5.970755 5.560331 5.113779 11.274198 19 C 5.738712 5.446322 4.776191 5.062182 11.470815 20 C 4.827305 4.349564 3.566901 4.539915 11.489793 21 C 5.803854 4.365339 3.776259 2.407746 9.942120 22 C 7.095666 5.406099 5.046495 1.298624 8.870134 23 C 9.185049 7.243854 7.167198 2.301982 7.770077 24 C 9.314519 7.569934 7.250276 1.377212 6.861947 25 C 10.647167 8.982330 8.575867 2.457462 5.387564 26 C 11.821603 10.041542 9.746353 3.742174 4.826969 27 C 13.057443 11.341237 10.977089 4.877123 3.506036 28 C 13.241720 11.693386 11.178228 5.071625 2.591407 29 C 12.212086 10.805461 10.180843 4.217512 3.507910 30 C 10.884263 9.434223 8.843465 2.833376 4.829401 31 C 14.601940 13.098168 12.545889 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130206 7.348902 14.522732 34 H 5.891911 4.292578 4.494130 4.143776 11.261418 35 H 7.545157 7.054344 6.641087 5.534021 11.012389 36 H 6.065608 4.910973 4.057119 2.556405 9.688553 37 H 10.036433 8.012957 8.054078 3.344586 7.738188 38 H 11.858617 9.955061 9.802348 4.101970 5.627791 39 H 13.965194 12.178639 11.883590 5.842835 3.485909 40 H 12.534157 11.280834 10.550573 4.846628 3.489213 41 H 10.109401 8.807073 8.109408 2.452045 5.647630 42 H 3.933078 3.308094 2.067046 4.951130 12.110994 43 H 4.152174 2.771939 2.082400 5.052839 12.335042 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610768 1.516144 0.000000 15 C 4.745276 4.148139 2.689211 1.559068 0.000000 16 C 5.149743 5.060932 3.900203 2.590422 1.483215 17 C 5.901266 5.761774 4.990850 3.821352 2.454761 18 C 6.482987 5.909515 5.304304 4.364450 2.818431 19 C 5.934563 4.986817 4.492689 3.866261 2.424448 20 C 4.979189 3.930336 3.169305 2.667261 1.473139 21 C 5.513116 4.808523 2.595698 1.470995 1.576550 22 C 6.628352 6.181033 3.869447 2.619281 2.688815 23 C 8.499573 8.397460 6.063953 4.791382 4.901578 24 C 8.811912 8.385904 6.018199 4.834594 4.749609 25 C 10.215440 9.658276 7.290319 6.184933 5.985377 26 C 11.294868 10.883308 8.485631 7.339869 7.199683 27 C 12.588263 12.073456 9.681043 8.584643 8.373844 28 C 12.909647 12.179284 9.843976 8.843319 8.524162 29 C 11.984771 11.104877 8.840721 7.917749 7.532760 30 C 10.620405 9.802187 7.516741 6.550375 6.205325 31 C 14.307136 13.514990 11.199291 10.235779 9.880958 32 H 1.080485 3.134299 4.463471 4.898275 5.531675 33 H 3.148315 1.079842 2.883102 4.049058 4.420964 34 H 5.199404 5.468759 4.173128 2.767750 2.221615 35 H 7.550250 6.961052 6.335665 5.358981 3.802494 36 H 5.990910 4.920181 2.755598 2.180561 2.208130 37 H 9.262750 9.314581 7.004138 5.731685 5.879486 38 H 11.217456 11.002312 8.604412 7.405420 7.370680 39 H 13.435946 13.014326 10.604736 9.483077 9.309733 40 H 12.417725 11.380672 9.210495 8.390046 7.932097 41 H 9.948840 8.986723 6.786662 5.913580 5.501563 42 H 4.146602 2.668468 1.085590 2.172690 2.892507 43 H 3.888872 3.185802 1.093172 2.118527 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734861 4.061695 3.635575 2.647831 22 C 3.126720 4.172562 4.688120 4.609439 3.885940 23 C 4.788986 5.656708 6.388797 6.668644 6.161769 24 C 4.881497 5.633271 6.062120 6.221288 5.788947 25 C 6.133653 6.713285 6.954218 7.133642 6.847718 26 C 7.192530 7.748841 8.099840 8.398732 8.144040 27 C 8.398793 8.854458 9.072046 9.367132 9.201467 28 C 8.691163 9.058956 9.053583 9.246740 9.154679 29 C 7.844315 8.196989 8.049650 8.119210 8.028295 30 C 6.538636 6.990737 6.940362 6.985986 6.796473 31 C 10.052838 10.349848 10.260946 10.456591 10.431964 32 H 5.707298 6.396449 7.105512 6.703254 5.843666 33 H 5.499232 6.099085 5.993736 4.899110 3.900042 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376971 3.700227 2.720746 37 H 5.620604 6.437064 7.257032 7.639037 7.172956 38 H 7.232964 7.853172 8.386922 8.761657 8.454692 39 H 9.252354 9.702890 9.991410 10.350694 10.192296 40 H 8.343440 8.616062 8.291157 8.269882 8.245902 41 H 5.998907 6.436946 6.242965 6.143999 5.941662 42 H 4.295638 5.226571 5.241828 4.225630 2.928672 43 H 4.685115 5.877657 6.282936 5.519404 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101419 4.727603 3.027534 2.508233 1.398955 27 C 7.280593 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472914 5.509850 4.953686 3.761356 2.419432 30 C 5.114794 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625726 5.704826 4.230439 32 H 6.346467 7.349429 9.047313 9.483746 10.918718 33 H 5.014456 6.460414 8.787080 8.611530 9.788015 34 H 2.965862 3.099626 4.347836 4.738509 6.080134 35 H 4.882070 5.318203 6.780130 6.366885 7.077236 36 H 1.084846 2.122314 4.471730 3.899889 4.927738 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306634 4.853570 2.728392 2.737251 2.159563 39 H 8.227490 6.870789 5.070038 4.651818 3.402507 40 H 6.926182 6.141512 5.894714 4.628747 3.402129 41 H 4.449033 3.719560 4.034855 2.670156 2.141784 42 H 2.762321 4.151345 6.480841 6.206921 7.346632 43 H 3.051539 4.062906 6.029333 6.066406 7.330788 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654645 12.787392 11.411863 33 H 11.073930 12.193844 12.177018 11.026328 9.779105 34 H 6.997231 8.275408 8.737833 8.029949 6.705482 35 H 8.162086 9.020675 8.931290 7.955836 6.972216 36 H 6.257559 7.314513 7.289793 6.190084 4.902497 37 H 2.915355 4.251228 5.292357 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624326 9.729931 9.737911 8.631969 7.368863 43 H 8.451775 9.652893 9.877443 8.943506 7.634818 31 32 33 34 35 31 C 0.000000 32 H 15.066866 0.000000 33 H 13.464028 4.163097 0.000000 34 H 10.130266 5.620926 6.059265 0.000000 35 H 10.053607 8.144784 6.989097 4.186854 0.000000 36 H 8.603516 6.919808 4.897445 3.974546 5.127154 37 H 6.632547 9.730289 9.760053 5.053164 7.592920 38 H 4.580538 11.775565 11.293632 6.878003 8.504182 39 H 2.671744 14.059967 13.175710 9.049505 9.917611 40 H 2.673083 13.269107 11.201500 8.647841 8.139797 41 H 4.596757 10.792085 8.889398 6.311586 6.322193 42 H 11.039101 5.196736 2.577366 4.781784 6.217928 43 H 11.230178 4.791357 3.556578 4.774094 7.295312 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621726 2.248048 0.000000 39 H 8.318568 4.700131 2.453234 0.000000 40 H 6.499424 6.335961 4.949131 4.294179 0.000000 41 H 4.083120 4.785245 4.287364 4.948671 2.478736 42 H 2.504247 7.485125 8.874411 10.706413 8.879177 43 H 3.185299 6.905721 8.515517 10.536037 9.359203 41 42 43 41 H 0.000000 42 H 6.531291 0.000000 43 H 6.982050 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185735 0.0636831 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571348104 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2104 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2838 106. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000787 0.000000162 -0.000000298 2 9 0.000000341 0.000001411 -0.000000235 3 9 0.000000805 -0.000000261 0.000000384 4 8 -0.000000503 -0.000000120 0.000000020 5 1 -0.000000466 -0.000000117 -0.000000158 6 7 0.000000410 -0.000000393 0.000000406 7 7 -0.000000245 -0.000000479 0.000000076 8 7 0.000000205 -0.000000531 -0.000000054 9 7 -0.000000155 -0.000000089 -0.000000009 10 7 -0.000000120 0.000000066 0.000000011 11 6 0.000000033 -0.000000270 0.000000070 12 6 0.000000536 -0.000000623 0.000000245 13 6 0.000000114 -0.000000671 0.000000262 14 6 -0.000000058 -0.000000460 0.000000045 15 6 0.000000273 0.000000361 0.000000081 16 6 0.000000184 0.000000560 -0.000000090 17 6 0.000000483 0.000000946 -0.000000092 18 6 0.000000913 0.000000870 0.000000010 19 6 0.000001304 0.000000372 0.000000239 20 6 0.000000821 0.000000177 0.000000164 21 6 0.000000071 -0.000000196 0.000000100 22 6 -0.000000259 -0.000000112 -0.000000093 23 6 -0.000000866 0.000000211 -0.000000254 24 6 -0.000000470 0.000000005 -0.000000158 25 6 -0.000000412 0.000000034 -0.000000129 26 6 -0.000000724 0.000000174 -0.000000190 27 6 -0.000000594 0.000000225 -0.000000247 28 6 -0.000000268 0.000000091 0.000000007 29 6 0.000000007 -0.000000167 0.000000080 30 6 -0.000000016 -0.000000039 0.000000031 31 6 -0.000000106 -0.000000098 -0.000000260 32 1 -0.000000211 -0.000000176 -0.000000034 33 1 0.000000780 -0.000000905 0.000000396 34 1 -0.000000195 0.000000669 -0.000000210 35 1 0.000001092 0.000001193 0.000000066 36 1 0.000000295 -0.000000481 0.000000192 37 1 -0.000001151 0.000000321 -0.000000431 38 1 -0.000001018 0.000000269 -0.000000362 39 1 -0.000000878 0.000000256 -0.000000340 40 1 0.000000382 -0.000000191 0.000000138 41 1 0.000000234 -0.000000181 0.000000117 42 1 0.000000416 -0.000000840 0.000000312 43 1 -0.000000196 -0.000000969 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001411 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000067 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= -1.14D-11 DEPred=-4.17D-12 R= 2.73D+00 Trust test= 2.73D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.07999198D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16359 0.83641 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 0.00000 0.00000 -0.00000 0.00000 2.45404 R14 2.60255 0.00000 -0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 0.00000 -0.00000 0.00000 -0.00000 2.18665 R16 2.04182 0.00000 0.00000 -0.00000 0.00000 2.04182 R17 2.04061 -0.00000 -0.00000 0.00000 -0.00000 2.04061 R18 2.86510 0.00000 0.00000 -0.00000 0.00000 2.86510 R19 2.05147 -0.00000 -0.00000 0.00000 -0.00000 2.05147 R20 2.06580 0.00000 -0.00000 0.00000 0.00000 2.06580 R21 2.94621 0.00000 0.00000 -0.00000 0.00000 2.94621 R22 2.77978 0.00000 -0.00000 0.00000 -0.00000 2.77978 R23 2.80287 0.00000 -0.00000 -0.00000 -0.00000 2.80287 R24 2.78383 -0.00000 0.00000 0.00000 0.00000 2.78383 R25 2.97925 -0.00000 -0.00000 -0.00000 -0.00000 2.97925 R26 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74146 0.00000 -0.00000 0.00000 -0.00000 2.74146 R29 2.53896 0.00000 0.00000 -0.00000 0.00000 2.53896 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51026 -0.00000 0.00000 0.00000 0.00000 2.51026 R32 2.79126 -0.00000 -0.00000 0.00000 0.00000 2.79126 R33 2.05006 -0.00000 -0.00000 0.00000 -0.00000 2.05006 R34 2.57958 -0.00000 -0.00000 0.00000 -0.00000 2.57958 R35 2.03991 -0.00000 -0.00000 0.00000 -0.00000 2.03991 R36 2.78647 -0.00000 -0.00000 -0.00000 -0.00000 2.78647 R37 2.64364 -0.00000 0.00000 -0.00000 0.00000 2.64364 R38 2.64221 0.00000 0.00000 -0.00000 0.00000 2.64221 R39 2.61418 -0.00000 -0.00000 -0.00000 -0.00000 2.61418 R40 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R41 2.64195 -0.00000 0.00000 -0.00000 0.00000 2.64195 R42 2.04810 -0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.64011 -0.00000 0.00000 -0.00000 0.00000 2.64011 R44 2.71040 -0.00000 0.00000 -0.00000 0.00000 2.71040 R45 2.61604 -0.00000 -0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 -0.00000 0.00000 -0.00000 0.00000 2.04831 R47 2.04585 -0.00000 -0.00000 -0.00000 -0.00000 2.04585 A1 1.55224 -0.00000 -0.00000 -0.00000 -0.00000 1.55224 A2 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A3 1.79634 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0.00141 D92 -3.13792 0.00000 0.00000 -0.00000 0.00000 -3.13792 D93 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D94 -0.00055 0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D95 -0.00092 -0.00000 -0.00000 0.00000 -0.00000 -0.00092 D96 3.14116 0.00000 -0.00000 0.00000 -0.00000 3.14116 D97 -0.00097 0.00000 -0.00000 0.00000 -0.00000 -0.00098 D98 -3.14138 0.00000 0.00000 -0.00000 0.00000 -3.14138 D99 3.13839 -0.00000 -0.00000 0.00000 -0.00000 3.13839 D100 -0.00201 -0.00000 -0.00000 0.00000 -0.00000 -0.00201 D101 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 -0.00000 0.00000 -3.14078 D103 3.14044 -0.00000 -0.00000 0.00000 -0.00000 3.14044 D104 -0.00037 -0.00000 -0.00000 0.00000 -0.00000 -0.00037 D105 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D106 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D107 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D108 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 D110 3.14110 -0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.439167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681370 5.296134 7.291140 2 9 0 -1.137528 7.905026 3.756136 3 9 0 3.818369 9.714339 3.895165 4 8 0 3.133394 5.687220 4.876693 5 1 0 3.391148 5.429055 3.965715 6 7 0 5.358889 7.366258 0.981250 7 7 0 4.540808 5.973083 2.545044 8 7 0 5.011681 7.104856 3.122680 9 7 0 2.004546 7.550153 8.468184 10 7 0 -0.402240 9.353914 15.460035 11 6 0 4.769144 6.181534 1.262315 12 6 0 5.489053 7.920793 2.171434 13 6 0 4.924411 7.275531 4.563121 14 6 0 3.515675 7.001725 5.052189 15 6 0 2.372615 8.051834 4.905976 16 6 0 1.032755 7.532443 4.538638 17 6 0 0.076647 8.366364 4.096375 18 6 0 0.271839 9.799002 4.214815 19 6 0 1.548656 10.216414 4.189293 20 6 0 2.585990 9.405633 4.365753 21 6 0 3.013395 7.630609 6.283466 22 6 0 2.262693 6.939590 7.351494 23 6 0 1.047640 5.496001 8.873044 24 6 0 1.313246 6.747718 9.348475 25 6 0 0.937735 7.291093 10.666803 26 6 0 0.270477 6.511191 11.617379 27 6 0 -0.076383 7.036768 12.849109 28 6 0 0.242485 8.363436 13.153810 29 6 0 0.909736 9.151783 12.212992 30 6 0 1.251824 8.616339 10.983076 31 6 0 -0.114386 8.912073 14.430057 32 1 0 4.500580 5.453279 0.510672 33 1 0 5.907920 8.892243 2.387983 34 1 0 0.829461 6.475483 4.642597 35 1 0 -0.577649 10.416241 4.500412 36 1 0 3.614111 8.436800 6.691004 37 1 0 0.524774 4.685888 9.358419 38 1 0 0.017914 5.479841 11.399609 39 1 0 -0.593058 6.424989 13.579463 40 1 0 1.156618 10.180309 12.449780 41 1 0 1.768555 9.220230 10.247982 42 1 0 5.254253 8.281113 4.805017 43 1 0 5.585837 6.551669 5.046405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220034 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844446 4.941163 4.201224 0.000000 5 H 3.741585 5.165585 4.307106 0.981309 0.000000 6 N 7.591065 7.084751 4.046923 4.790248 4.065930 7 N 5.582121 6.119039 4.042492 2.738452 1.906827 8 N 5.633694 6.233323 2.971553 2.934998 2.478940 9 N 2.563294 5.674677 5.374585 4.200431 5.166619 10 N 9.356166 11.816140 12.316236 11.745317 12.724532 11 C 6.831180 6.639153 4.507393 3.997969 3.126255 12 C 6.899179 6.813450 2.996538 4.225684 3.718791 13 C 4.677329 6.147731 2.759942 2.414291 2.473310 14 C 3.359556 4.914062 2.964558 1.380167 1.915522 15 C 3.709543 3.696591 2.424019 2.484158 2.966559 16 C 3.605280 2.336933 3.596439 2.816347 3.211619 17 C 4.712533 1.342690 3.982211 4.138890 4.430663 18 C 5.632616 2.404963 3.561912 5.053051 5.374809 19 C 5.817923 3.570116 2.343115 4.847423 5.134547 20 C 5.124861 4.060547 1.354810 3.793060 4.076945 21 C 2.870447 4.867531 3.270153 2.402118 3.218930 22 C 1.744284 5.041841 4.697400 2.907093 3.875387 23 C 1.715803 6.063094 7.088766 4.511957 5.438602 24 C 2.544649 6.214492 6.694407 4.943119 5.918670 25 C 3.990984 7.241612 7.747596 6.396772 7.375025 26 C 4.709917 8.107058 9.081865 7.369672 8.334120 27 C 6.083627 9.195763 10.124801 8.699618 9.670739 28 C 6.771235 9.509513 10.016706 9.166796 10.146219 29 C 6.299688 8.790000 8.829658 8.412439 9.382627 30 C 4.983840 7.644843 7.617824 7.029079 7.998678 31 C 8.201456 10.770030 11.273604 10.593135 11.572495 32 H 7.344889 6.952148 5.484235 4.581055 3.628877 33 H 7.405178 7.244638 2.704378 4.915673 4.562571 34 H 3.021820 2.588137 4.470169 2.446276 2.848758 35 H 6.253545 2.678360 4.492657 6.023045 6.396036 36 H 3.736232 5.610197 3.080673 3.329115 4.064904 37 H 2.446172 6.671706 8.122822 5.281423 6.152207 38 H 4.436254 8.101805 9.417596 7.231711 8.163581 39 H 6.781618 9.949106 11.138498 9.495733 10.454183 40 H 7.123348 9.274667 8.971259 9.024806 9.977319 41 H 4.914167 7.233197 6.693592 6.572343 7.514832 42 H 5.277916 6.488179 2.223451 3.351338 3.508536 43 H 4.675475 6.978539 3.801550 2.605868 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633503 6.149436 0.000000 10 N 15.709125 14.235896 13.659397 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206124 14.606440 13 C 3.609266 2.432315 1.453140 4.883702 12.305918 14 C 4.483621 2.897373 2.443700 3.775356 11.366887 15 C 4.979088 3.820506 3.322888 3.616142 10.990150 16 C 5.603397 4.325789 4.244952 4.047965 11.164851 17 C 6.213396 5.297466 5.185947 4.847237 11.416539 18 C 6.500174 5.970752 5.560331 5.113779 11.274195 19 C 5.738711 5.446318 4.776191 5.062183 11.470812 20 C 4.827305 4.349562 3.566901 4.539914 11.489791 21 C 5.803854 4.365339 3.776259 2.407746 9.942120 22 C 7.095666 5.406098 5.046495 1.298624 8.870134 23 C 9.185050 7.243853 7.167197 2.301982 7.770077 24 C 9.314520 7.569933 7.250276 1.377212 6.861947 25 C 10.647167 8.982329 8.575867 2.457462 5.387564 26 C 11.821603 10.041540 9.746351 3.742174 4.826969 27 C 13.057443 11.341235 10.977087 4.877123 3.506036 28 C 13.241720 11.693386 11.178229 5.071625 2.591407 29 C 12.212087 10.805463 10.180846 4.217513 3.507909 30 C 10.884264 9.434225 8.843468 2.833377 4.829400 31 C 14.601941 13.098168 12.545890 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130206 7.348903 14.522734 34 H 5.891914 4.292578 4.494132 4.143773 11.261413 35 H 7.545157 7.054340 6.641087 5.534022 11.012386 36 H 6.065608 4.910973 4.057119 2.556406 9.688554 37 H 10.036434 8.012956 8.054078 3.344586 7.738187 38 H 11.858616 9.955057 9.802343 4.101969 5.627791 39 H 13.965194 12.178637 11.883586 5.842835 3.485909 40 H 12.534159 11.280836 10.550578 4.846628 3.489213 41 H 10.109403 8.807077 8.109414 2.452046 5.647629 42 H 3.933078 3.308094 2.067046 4.951130 12.110996 43 H 4.152173 2.771941 2.082400 5.052839 12.335045 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610769 1.516144 0.000000 15 C 4.745276 4.148141 2.689212 1.559069 0.000000 16 C 5.149743 5.060934 3.900203 2.590422 1.483215 17 C 5.901263 5.761776 4.990850 3.821352 2.454761 18 C 6.482984 5.909517 5.304304 4.364450 2.818431 19 C 5.934560 4.986818 4.492690 3.866262 2.424448 20 C 4.979187 3.930338 3.169306 2.667261 1.473139 21 C 5.513115 4.808524 2.595698 1.470995 1.576550 22 C 6.628352 6.181034 3.869447 2.619280 2.688815 23 C 8.499574 8.397460 6.063952 4.791382 4.901578 24 C 8.811912 8.385904 6.018198 4.834594 4.749609 25 C 10.215440 9.658276 7.290319 6.184933 5.985376 26 C 11.294868 10.883307 8.485627 7.339868 7.199687 27 C 12.588263 12.073455 9.681040 8.584642 8.373847 28 C 12.909648 12.179285 9.843977 8.843319 8.524161 29 C 11.984771 11.104880 8.840727 7.917750 7.532754 30 C 10.620406 9.802190 7.516746 6.550376 6.205319 31 C 14.307136 13.514992 11.199293 10.235780 9.880957 32 H 1.080485 3.134299 4.463472 4.898274 5.531674 33 H 3.148315 1.079842 2.883102 4.049060 4.420968 34 H 5.199405 5.468762 4.173129 2.767750 2.221615 35 H 7.550247 6.961054 6.335666 5.358981 3.802494 36 H 5.990910 4.920181 2.755597 2.180561 2.208130 37 H 9.262750 9.314581 7.004137 5.731684 5.879486 38 H 11.217455 11.002309 8.604404 7.405417 7.370687 39 H 13.435946 13.014324 10.604730 9.483076 9.309738 40 H 12.417726 11.380676 9.210504 8.390048 7.932089 41 H 9.948841 8.986727 6.786672 5.913583 5.501551 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185801 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061696 3.635576 2.647831 22 C 3.126720 4.172562 4.688121 4.609440 3.885940 23 C 4.788987 5.656711 6.388801 6.668646 6.161770 24 C 4.881496 5.633272 6.062122 6.221289 5.788947 25 C 6.133651 6.713285 6.954219 7.133643 6.847718 26 C 7.192537 7.748854 8.099855 8.398742 8.144045 27 C 8.398798 8.854467 9.072057 9.367140 9.201471 28 C 8.691160 9.058954 9.053582 9.246739 9.154678 29 C 7.844304 8.196974 8.049636 8.119200 8.028289 30 C 6.538624 6.990721 6.940347 6.985974 6.796466 31 C 10.052834 10.349844 10.260944 10.456589 10.431963 32 H 5.707297 6.396445 7.105507 6.703250 5.843663 33 H 5.499236 6.099089 5.993741 4.899115 3.900046 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376972 3.700228 2.720746 37 H 5.620605 6.437066 7.257035 7.639039 7.172957 38 H 7.232980 7.853196 8.386947 8.761675 8.454701 39 H 9.252364 9.702907 9.991428 10.350707 10.192303 40 H 8.343423 8.616038 8.291132 8.269863 8.245891 41 H 5.998886 6.436918 6.242935 6.143977 5.941649 42 H 4.295639 5.226571 5.241829 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540080 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704826 4.230439 32 H 6.346467 7.349429 9.047314 9.483746 10.918718 33 H 5.014458 6.460416 8.787081 8.611531 9.788016 34 H 2.965861 3.099624 4.347835 4.738507 6.080131 35 H 4.882072 5.318205 6.780135 6.366888 7.077238 36 H 1.084846 2.122314 4.471730 3.899889 4.927738 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141513 5.894714 4.628747 3.402129 41 H 4.449034 3.719561 4.034854 2.670156 2.141784 42 H 2.762321 4.151345 6.480840 6.206920 7.346632 43 H 3.051539 4.062906 6.029331 6.066406 7.330789 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654645 12.787391 11.411862 33 H 11.073929 12.193843 12.177020 11.026332 9.779109 34 H 6.997237 8.275411 8.737829 8.029938 6.705470 35 H 8.162104 9.020689 8.931289 7.955819 6.972198 36 H 6.257557 7.314512 7.289794 6.190088 4.902501 37 H 2.915356 4.251228 5.292357 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624321 9.729928 9.737912 8.631975 7.368869 43 H 8.451768 9.652887 9.877445 8.943516 7.634827 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464030 4.163096 0.000000 34 H 10.130261 5.620927 6.059270 0.000000 35 H 10.053605 8.144779 6.989101 4.186854 0.000000 36 H 8.603518 6.919807 4.897446 3.974545 5.127156 37 H 6.632546 9.730290 9.760054 5.053163 7.592924 38 H 4.580538 11.775565 11.293629 6.878017 8.504214 39 H 2.671745 14.059967 13.175708 9.049513 9.917635 40 H 2.673083 13.269106 11.201506 8.647824 8.139766 41 H 4.596757 10.792084 8.889404 6.311567 6.322157 42 H 11.039103 5.196736 2.577365 4.781784 6.217929 43 H 11.230181 4.791358 3.556576 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621722 2.248049 0.000000 39 H 8.318565 4.700132 2.453234 0.000000 40 H 6.499430 6.335960 4.949131 4.294179 0.000000 41 H 4.083128 4.785244 4.287364 4.948671 2.478736 42 H 2.504247 7.485124 8.874402 10.706407 8.879187 43 H 3.185299 6.905719 8.515502 10.536027 9.359218 41 42 43 41 H 0.000000 42 H 6.531302 0.000000 43 H 6.982067 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185736 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571384287 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000014 0.000011 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2144. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1777 1281. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1174 221. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 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 -0.000000786 0.000000116 -0.000000261 2 9 0.000000380 0.000001416 -0.000000228 3 9 0.000001016 -0.000000242 0.000000317 4 8 -0.000000482 -0.000000099 -0.000000073 5 1 -0.000000474 -0.000000132 -0.000000151 6 7 0.000000406 -0.000000503 0.000000266 7 7 -0.000000207 -0.000000358 0.000000023 8 7 0.000000164 -0.000000589 0.000000162 9 7 -0.000000150 -0.000000098 -0.000000029 10 7 -0.000000109 0.000000033 -0.000000023 11 6 -0.000000006 -0.000000320 0.000000091 12 6 0.000000496 -0.000000631 0.000000280 13 6 0.000000062 -0.000000706 0.000000188 14 6 -0.000000045 -0.000000256 0.000000089 15 6 0.000000320 0.000000048 0.000000072 16 6 0.000000143 0.000000620 -0.000000113 17 6 0.000000502 0.000000992 -0.000000097 18 6 0.000000954 0.000000875 0.000000083 19 6 0.000001002 0.000000514 0.000000189 20 6 0.000000805 0.000000086 0.000000246 21 6 0.000000082 -0.000000236 0.000000047 22 6 -0.000000264 -0.000000063 -0.000000042 23 6 -0.000000868 0.000000168 -0.000000307 24 6 -0.000000455 0.000000058 -0.000000167 25 6 -0.000000402 0.000000044 -0.000000135 26 6 -0.000000762 0.000000164 -0.000000236 27 6 -0.000000668 0.000000208 -0.000000230 28 6 -0.000000245 0.000000048 -0.000000066 29 6 0.000000084 -0.000000129 0.000000074 30 6 0.000000026 -0.000000061 0.000000046 31 6 -0.000000152 -0.000000001 -0.000000111 32 1 -0.000000203 -0.000000160 -0.000000022 33 1 0.000000812 -0.000000813 0.000000432 34 1 -0.000000187 0.000000673 -0.000000217 35 1 0.000001163 0.000001135 0.000000044 36 1 0.000000296 -0.000000462 0.000000203 37 1 -0.000001163 0.000000308 -0.000000411 38 1 -0.000001076 0.000000277 -0.000000386 39 1 -0.000000937 0.000000273 -0.000000349 40 1 0.000000428 -0.000000212 0.000000169 41 1 0.000000287 -0.000000201 0.000000130 42 1 0.000000408 -0.000000822 0.000000321 43 1 -0.000000198 -0.000000960 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001416 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000018 Search for a local minimum. Step number 195 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 1.64D-11 DEPred=-2.44D-11 R=-6.71D-01 Trust test=-6.71D-01 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-6.05593825D-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: 0.81323 0.18677 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 -0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 -0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 -0.00000 0.00000 0.00000 2.74604 R13 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0.00000 -0.00087 D109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.216079D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681373 5.296134 7.291141 2 9 0 -1.137529 7.905024 3.756138 3 9 0 3.818367 9.714339 3.895164 4 8 0 3.133395 5.687220 4.876694 5 1 0 3.391147 5.429055 3.965715 6 7 0 5.358891 7.366259 0.981250 7 7 0 4.540805 5.973085 2.545043 8 7 0 5.011681 7.104857 3.122680 9 7 0 2.004546 7.550153 8.468184 10 7 0 -0.402241 9.353915 15.460034 11 6 0 4.769143 6.181536 1.262314 12 6 0 5.489055 7.920793 2.171434 13 6 0 4.924411 7.275532 4.563121 14 6 0 3.515675 7.001725 5.052189 15 6 0 2.372614 8.051834 4.905976 16 6 0 1.032755 7.532441 4.538639 17 6 0 0.076646 8.366362 4.096376 18 6 0 0.271838 9.799000 4.214816 19 6 0 1.548654 10.216413 4.189293 20 6 0 2.585989 9.405632 4.365753 21 6 0 3.013395 7.630609 6.283466 22 6 0 2.262693 6.939590 7.351494 23 6 0 1.047643 5.496000 8.873045 24 6 0 1.313247 6.747718 9.348476 25 6 0 0.937735 7.291094 10.666803 26 6 0 0.270473 6.511193 11.617377 27 6 0 -0.076387 7.036770 12.849107 28 6 0 0.242485 8.363437 13.153810 29 6 0 0.909740 9.151782 12.212993 30 6 0 1.251828 8.616338 10.983078 31 6 0 -0.114388 8.912073 14.430056 32 1 0 4.500578 5.453282 0.510671 33 1 0 5.907924 8.892242 2.387984 34 1 0 0.829462 6.475482 4.642598 35 1 0 -0.577651 10.416239 4.500414 36 1 0 3.614111 8.436801 6.691004 37 1 0 0.524778 4.685887 9.358420 38 1 0 0.017907 5.479844 11.399606 39 1 0 -0.593066 6.424992 13.579460 40 1 0 1.156625 10.180307 12.449782 41 1 0 1.768562 9.220227 10.247985 42 1 0 5.254253 8.281114 4.805017 43 1 0 5.585837 6.551669 5.046405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220035 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844446 4.941163 4.201223 0.000000 5 H 3.741585 5.165583 4.307105 0.981309 0.000000 6 N 7.591066 7.084754 4.046923 4.790249 4.065932 7 N 5.582120 6.119037 4.042490 2.738451 1.906827 8 N 5.633694 6.233323 2.971553 2.934999 2.478941 9 N 2.563294 5.674676 5.374585 4.200431 5.166619 10 N 9.356166 11.816138 12.316236 11.745317 12.724532 11 C 6.831180 6.639152 4.507391 3.997970 3.126256 12 C 6.899180 6.813454 2.996540 4.225685 3.718792 13 C 4.677329 6.147731 2.759942 2.414291 2.473311 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709543 3.696591 2.424019 2.484158 2.966558 16 C 3.605281 2.336933 3.596439 2.816347 3.211618 17 C 4.712534 1.342690 3.982211 4.138890 4.430661 18 C 5.632617 2.404963 3.561912 5.053051 5.374808 19 C 5.817923 3.570116 2.343115 4.847423 5.134546 20 C 5.124861 4.060547 1.354810 3.793060 4.076944 21 C 2.870447 4.867531 3.270153 2.402118 3.218930 22 C 1.744284 5.041841 4.697400 2.907093 3.875387 23 C 1.715803 6.063094 7.088766 4.511957 5.438602 24 C 2.544649 6.214491 6.694407 4.943119 5.918670 25 C 3.990984 7.241610 7.747596 6.396772 7.375025 26 C 4.709917 8.107053 9.081865 7.369672 8.334121 27 C 6.083627 9.195758 10.124801 8.699618 9.670739 28 C 6.771235 9.509512 10.016706 9.166796 10.146219 29 C 6.299688 8.790001 8.829659 8.412439 9.382626 30 C 4.983840 7.644845 7.617825 7.029079 7.998677 31 C 8.201456 10.770027 11.273604 10.593135 11.572495 32 H 7.344889 6.952146 5.484233 4.581056 3.628877 33 H 7.405180 7.244643 2.704383 4.915675 4.562572 34 H 3.021820 2.588137 4.470169 2.446276 2.848756 35 H 6.253545 2.678360 4.492657 6.023045 6.396035 36 H 3.736232 5.610196 3.080673 3.329115 4.064904 37 H 2.446171 6.671707 8.122822 5.281423 6.152207 38 H 4.436254 8.101798 9.417595 7.231712 8.163582 39 H 6.781618 9.949100 11.138498 9.495734 10.454183 40 H 7.123348 9.274670 8.971259 9.024806 9.977319 41 H 4.914167 7.233201 6.693593 6.572342 7.514831 42 H 5.277916 6.488179 2.223451 3.351338 3.508536 43 H 4.675474 6.978539 3.801550 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633502 6.149436 0.000000 10 N 15.709125 14.235895 13.659397 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206125 14.606441 13 C 3.609266 2.432315 1.453140 4.883702 12.305918 14 C 4.483622 2.897373 2.443701 3.775356 11.366887 15 C 4.979090 3.820504 3.322887 3.616142 10.990150 16 C 5.603399 4.325786 4.244952 4.047965 11.164850 17 C 6.213399 5.297463 5.185947 4.847236 11.416537 18 C 6.500176 5.970749 5.560331 5.113778 11.274192 19 C 5.738713 5.446316 4.776191 5.062182 11.470811 20 C 4.827307 4.349559 3.566900 4.539914 11.489790 21 C 5.803855 4.365338 3.776259 2.407746 9.942120 22 C 7.095667 5.406098 5.046495 1.298624 8.870133 23 C 9.185051 7.243853 7.167197 2.301982 7.770077 24 C 9.314521 7.569933 7.250276 1.377212 6.861947 25 C 10.647168 8.982329 8.575867 2.457462 5.387564 26 C 11.821604 10.041540 9.746351 3.742174 4.826969 27 C 13.057443 11.341235 10.977088 4.877123 3.506036 28 C 13.241721 11.693385 11.178229 5.071625 2.591407 29 C 12.212088 10.805462 10.180846 4.217512 3.507909 30 C 10.884264 9.434224 8.843467 2.833377 4.829400 31 C 14.601942 13.098168 12.545890 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209134 33 H 2.146849 3.227252 2.130206 7.348905 14.522735 34 H 5.891916 4.292576 4.494132 4.143773 11.261412 35 H 7.545159 7.054337 6.641087 5.534021 11.012383 36 H 6.065608 4.910972 4.057119 2.556406 9.688554 37 H 10.036435 8.012956 8.054078 3.344586 7.738187 38 H 11.858617 9.955058 9.802344 4.101969 5.627791 39 H 13.965194 12.178637 11.883587 5.842835 3.485909 40 H 12.534159 11.280835 10.550578 4.846628 3.489212 41 H 10.109403 8.807075 8.109413 2.452046 5.647629 42 H 3.933077 3.308094 2.067046 4.951130 12.110996 43 H 4.152173 2.771942 2.082400 5.052840 12.335046 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610770 1.516144 0.000000 15 C 4.745275 4.148143 2.689212 1.559069 0.000000 16 C 5.149742 5.060937 3.900203 2.590422 1.483215 17 C 5.901263 5.761779 4.990850 3.821352 2.454761 18 C 6.482983 5.909520 5.304304 4.364450 2.818431 19 C 5.934559 4.986821 4.492690 3.866262 2.424448 20 C 4.979186 3.930340 3.169306 2.667261 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576550 22 C 6.628352 6.181035 3.869447 2.619280 2.688815 23 C 8.499574 8.397461 6.063952 4.791382 4.901578 24 C 8.811912 8.385905 6.018198 4.834594 4.749609 25 C 10.215440 9.658277 7.290319 6.184933 5.985376 26 C 11.294868 10.883309 8.485628 7.339868 7.199686 27 C 12.588263 12.073456 9.681041 8.584642 8.373846 28 C 12.909648 12.179286 9.843978 8.843319 8.524160 29 C 11.984771 11.104881 8.840726 7.917750 7.532754 30 C 10.620406 9.802190 7.516746 6.550376 6.205320 31 C 14.307136 13.514992 11.199293 10.235780 9.880956 32 H 1.080485 3.134299 4.463472 4.898274 5.531673 33 H 3.148315 1.079842 2.883101 4.049061 4.420971 34 H 5.199405 5.468764 4.173129 2.767750 2.221615 35 H 7.550246 6.961057 6.335666 5.358981 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004136 5.731684 5.879486 38 H 11.217455 11.002311 8.604406 7.405418 7.370686 39 H 13.435946 13.014325 10.604731 9.483076 9.309737 40 H 12.417726 11.380676 9.210502 8.390047 7.932090 41 H 9.948840 8.986728 6.786671 5.913583 5.501553 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185800 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635576 2.647831 22 C 3.126720 4.172562 4.688121 4.609440 3.885940 23 C 4.788987 5.656711 6.388801 6.668646 6.161770 24 C 4.881496 5.633271 6.062122 6.221288 5.788947 25 C 6.133651 6.713284 6.954218 7.133642 6.847718 26 C 7.192535 7.748850 8.099851 8.398740 8.144043 27 C 8.398796 8.854464 9.072053 9.367138 9.201470 28 C 8.691159 9.058952 9.053580 9.246737 9.154678 29 C 7.844305 8.196975 8.049637 8.119200 8.028290 30 C 6.538625 6.990722 6.940348 6.985975 6.796466 31 C 10.052833 10.349842 10.260942 10.456588 10.431962 32 H 5.707295 6.396443 7.105505 6.703248 5.843661 33 H 5.499241 6.099095 5.993747 4.899120 3.900051 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376972 3.700228 2.720746 37 H 5.620606 6.437067 7.257036 7.639039 7.172957 38 H 7.232976 7.853191 8.386942 8.761671 8.454699 39 H 9.252361 9.702902 9.991423 10.350704 10.192301 40 H 8.343424 8.616040 8.291135 8.269865 8.245892 41 H 5.998889 6.436922 6.242939 6.143980 5.941651 42 H 4.295639 5.226571 5.241830 4.225631 2.928673 43 H 4.685114 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540080 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796157 29 C 6.472914 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346466 7.349428 9.047314 9.483746 10.918718 33 H 5.014459 6.460417 8.787082 8.611533 9.788018 34 H 2.965861 3.099624 4.347835 4.738507 6.080131 35 H 4.882072 5.318205 6.780135 6.366887 7.077237 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141512 5.894714 4.628747 3.402129 41 H 4.449034 3.719561 4.034854 2.670156 2.141784 42 H 2.762321 4.151344 6.480840 6.206920 7.346632 43 H 3.051539 4.062906 6.029330 6.066406 7.330789 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654644 12.787391 11.411862 33 H 11.073931 12.193845 12.177021 11.026333 9.779110 34 H 6.997234 8.275409 8.737828 8.029939 6.705471 35 H 8.162099 9.020685 8.931287 7.955820 6.972200 36 H 6.257558 7.314513 7.289794 6.190088 4.902500 37 H 2.915356 4.251228 5.292357 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624322 9.729928 9.737913 8.631974 7.368868 43 H 8.451770 9.652889 9.877445 8.943515 7.634826 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464031 4.163097 0.000000 34 H 10.130260 5.620926 6.059274 0.000000 35 H 10.053603 8.144777 6.989107 4.186854 0.000000 36 H 8.603518 6.919806 4.897447 3.974545 5.127156 37 H 6.632546 9.730290 9.760055 5.053164 7.592925 38 H 4.580538 11.775566 11.293631 6.878014 8.504207 39 H 2.671744 14.059967 13.175710 9.049510 9.917629 40 H 2.673083 13.269106 11.201507 8.647826 8.139769 41 H 4.596757 10.792084 8.889405 6.311569 6.322162 42 H 11.039103 5.196736 2.577365 4.781785 6.217929 43 H 11.230182 4.791359 3.556574 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621723 2.248049 0.000000 39 H 8.318566 4.700131 2.453234 0.000000 40 H 6.499429 6.335961 4.949131 4.294179 0.000000 41 H 4.083127 4.785245 4.287364 4.948671 2.478736 42 H 2.504247 7.485124 8.874404 10.706408 8.879185 43 H 3.185299 6.905718 8.515505 10.536030 9.359216 41 42 43 41 H 0.000000 42 H 6.531300 0.000000 43 H 6.982065 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185736 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571507128 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000005 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2475 2422. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2791 122. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000804 0.000000131 -0.000000260 2 9 0.000000397 0.000001416 -0.000000230 3 9 0.000001080 -0.000000222 0.000000304 4 8 -0.000000487 -0.000000086 -0.000000084 5 1 -0.000000463 -0.000000140 -0.000000149 6 7 0.000000370 -0.000000492 0.000000186 7 7 -0.000000120 -0.000000349 0.000000030 8 7 0.000000132 -0.000000621 0.000000235 9 7 -0.000000108 -0.000000113 -0.000000035 10 7 -0.000000102 0.000000030 -0.000000014 11 6 -0.000000003 -0.000000330 0.000000107 12 6 0.000000455 -0.000000653 0.000000287 13 6 0.000000054 -0.000000715 0.000000177 14 6 -0.000000020 -0.000000227 0.000000078 15 6 0.000000322 -0.000000033 0.000000097 16 6 0.000000116 0.000000635 -0.000000126 17 6 0.000000511 0.000001050 -0.000000096 18 6 0.000000939 0.000000841 0.000000085 19 6 0.000000930 0.000000553 0.000000192 20 6 0.000000794 0.000000070 0.000000258 21 6 0.000000070 -0.000000248 0.000000034 22 6 -0.000000254 -0.000000051 -0.000000028 23 6 -0.000000878 0.000000147 -0.000000314 24 6 -0.000000458 0.000000066 -0.000000179 25 6 -0.000000396 0.000000050 -0.000000137 26 6 -0.000000756 0.000000142 -0.000000203 27 6 -0.000000625 0.000000253 -0.000000188 28 6 -0.000000247 0.000000051 -0.000000063 29 6 0.000000024 -0.000000142 0.000000101 30 6 0.000000001 -0.000000028 0.000000050 31 6 -0.000000140 -0.000000022 -0.000000172 32 1 -0.000000187 -0.000000157 -0.000000019 33 1 0.000000805 -0.000000780 0.000000435 34 1 -0.000000182 0.000000669 -0.000000211 35 1 0.000001191 0.000001119 0.000000033 36 1 0.000000301 -0.000000455 0.000000200 37 1 -0.000001177 0.000000303 -0.000000407 38 1 -0.000001047 0.000000260 -0.000000380 39 1 -0.000000899 0.000000260 -0.000000346 40 1 0.000000399 -0.000000214 0.000000147 41 1 0.000000256 -0.000000192 0.000000107 42 1 0.000000404 -0.000000819 0.000000322 43 1 -0.000000197 -0.000000956 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001416 RMS 0.000000455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000035 Search for a local minimum. Step number 196 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -2.50D-11 DEPred=-1.22D-12 R= 2.06D+01 Trust test= 2.06D+01 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.42258079D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 -0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 -0.00000 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2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78647 0.00000 0.00000 0.00000 0.00000 2.78647 R37 2.64364 0.00000 0.00000 0.00000 0.00000 2.64364 R38 2.64221 0.00000 0.00000 0.00000 0.00000 2.64221 R39 2.61418 0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R41 2.64195 -0.00000 0.00000 0.00000 0.00000 2.64195 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R44 2.71040 -0.00000 0.00000 0.00000 0.00000 2.71040 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R47 2.04585 0.00000 0.00000 -0.00000 -0.00000 2.04585 A1 1.55224 0.00000 0.00000 0.00000 0.00000 1.55224 A2 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A3 1.79634 -0.00000 0.00000 -0.00000 -0.00000 1.79634 A4 1.79499 0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.90655 -0.00000 0.00000 0.00000 0.00000 1.90655 A6 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A7 2.28238 0.00000 0.00000 0.00000 0.00000 2.28238 A8 1.95571 0.00000 0.00000 -0.00000 -0.00000 1.95571 A9 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A11 2.12562 -0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 0.00000 0.00000 -0.00000 -0.00000 1.92730 A13 2.21085 0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 -0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 -0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 0.00000 0.00000 0.00000 0.00000 1.88749 A17 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A18 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 0.00000 0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 -0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A22 2.01142 0.00000 0.00000 -0.00000 -0.00000 2.01142 A23 2.00318 0.00000 0.00000 -0.00000 -0.00000 2.00318 A24 2.12862 -0.00000 0.00000 0.00000 0.00000 2.12862 A25 2.10606 -0.00000 0.00000 0.00000 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3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D97 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13839 -0.00000 0.00000 -0.00001 -0.00001 3.13839 D100 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D101 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D103 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D104 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D105 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 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 0.000037 0.000004 NO Predicted change in Energy=-1.749078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681357 5.296135 7.291136 2 9 0 -1.137521 7.905060 3.756132 3 9 0 3.818389 9.714338 3.895179 4 8 0 3.133381 5.687219 4.876689 5 1 0 3.391135 5.429053 3.965710 6 7 0 5.358886 7.366251 0.981251 7 7 0 4.540800 5.973075 2.545041 8 7 0 5.011680 7.104844 3.122681 9 7 0 2.004546 7.550150 8.468184 10 7 0 -0.402248 9.353914 15.460032 11 6 0 4.769136 6.181529 1.262312 12 6 0 5.489054 7.920782 2.171436 13 6 0 4.924411 7.275515 4.563122 14 6 0 3.515673 7.001720 5.052188 15 6 0 2.372620 8.051839 4.905979 16 6 0 1.032757 7.532459 4.538638 17 6 0 0.076657 8.366388 4.096374 18 6 0 0.271859 9.799024 4.214818 19 6 0 1.548679 10.216428 4.189300 20 6 0 2.586006 9.405638 4.365761 21 6 0 3.013397 7.630604 6.283468 22 6 0 2.262689 6.939588 7.351493 23 6 0 1.047629 5.496002 8.873040 24 6 0 1.313242 6.747716 9.348474 25 6 0 0.937734 7.291091 10.666802 26 6 0 0.270532 6.511170 11.617402 27 6 0 -0.076329 7.036746 12.849132 28 6 0 0.242481 8.363434 13.153808 29 6 0 0.909676 9.151800 12.212967 30 6 0 1.251767 8.616356 10.983052 31 6 0 -0.114393 8.912071 14.430054 32 1 0 4.500568 5.453279 0.510668 33 1 0 5.907927 8.892229 2.387988 34 1 0 0.829455 6.475501 4.642595 35 1 0 -0.577626 10.416269 4.500413 36 1 0 3.614120 8.436789 6.691008 37 1 0 0.524754 4.685893 9.358411 38 1 0 0.018019 5.479803 11.399653 39 1 0 -0.592960 6.424953 13.579505 40 1 0 1.156514 10.180340 12.449736 41 1 0 1.768456 9.220261 10.247941 42 1 0 5.254262 8.281094 4.805021 43 1 0 5.585830 6.551646 5.046404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220040 0.000000 3 F 5.968244 5.277677 0.000000 4 O 2.844445 4.941161 4.201225 0.000000 5 H 3.741585 5.165584 4.307109 0.981310 0.000000 6 N 7.591063 7.084744 4.046927 4.790247 4.065929 7 N 5.582121 6.119040 4.042499 2.738453 1.906828 8 N 5.633693 6.233321 2.971558 2.934999 2.478940 9 N 2.563294 5.674679 5.374580 4.200431 5.166619 10 N 9.356166 11.816136 12.316229 11.745317 12.724532 11 C 6.831179 6.639149 4.507400 3.997969 3.126255 12 C 6.899177 6.813444 2.996541 4.225683 3.718790 13 C 4.677328 6.147730 2.759944 2.414291 2.473309 14 C 3.359556 4.914061 2.964559 1.380167 1.915522 15 C 3.709544 3.696591 2.424019 2.484159 2.966561 16 C 3.605283 2.336933 3.596440 2.816347 3.211620 17 C 4.712538 1.342690 3.982212 4.138889 4.430663 18 C 5.632621 2.404962 3.561912 5.053051 5.374810 19 C 5.817926 3.570116 2.343115 4.847424 5.134549 20 C 5.124862 4.060547 1.354810 3.793061 4.076947 21 C 2.870447 4.867532 3.270151 2.402117 3.218930 22 C 1.744284 5.041844 4.697398 2.907092 3.875387 23 C 1.715803 6.063101 7.088764 4.511956 5.438602 24 C 2.544649 6.214497 6.694403 4.943119 5.918670 25 C 3.990984 7.241616 7.747592 6.396771 7.375025 26 C 4.709917 8.107103 9.081867 7.369668 8.334118 27 C 6.083626 9.195800 10.124801 8.699615 9.670737 28 C 6.771235 9.509512 10.016700 9.166795 10.146219 29 C 6.299687 8.789962 8.829646 8.412441 9.382628 30 C 4.983840 7.644803 7.617812 7.029081 7.998680 31 C 8.201456 10.770027 11.273598 10.593135 11.572495 32 H 7.344888 6.952145 5.484243 4.581056 3.628877 33 H 7.405176 7.244630 2.704377 4.915672 4.562569 34 H 3.021822 2.588136 4.470171 2.446275 2.848759 35 H 6.253551 2.678359 4.492657 6.023045 6.396037 36 H 3.736232 5.610198 3.080668 3.329114 4.064904 37 H 2.446172 6.671711 8.122820 5.281422 6.152207 38 H 4.436253 8.101886 9.417602 7.231705 8.163577 39 H 6.781618 9.949167 11.138502 9.495729 10.454180 40 H 7.123348 9.274602 8.971242 9.024810 9.977322 41 H 4.914167 7.233120 6.693573 6.572347 7.514836 42 H 5.277915 6.488179 2.223451 3.351337 3.508535 43 H 4.675472 6.978538 3.801551 2.605868 2.691617 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206070 6.633504 6.149436 0.000000 10 N 15.709124 14.235897 13.659399 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206122 14.606440 13 C 3.609266 2.432315 1.453140 4.883702 12.305920 14 C 4.483620 2.897375 2.443701 3.775355 11.366888 15 C 4.979087 3.820509 3.322889 3.616141 10.990147 16 C 5.603393 4.325791 4.244952 4.047965 11.164846 17 C 6.213390 5.297467 5.185946 4.847239 11.416535 18 C 6.500168 5.970754 5.560331 5.113782 11.274191 19 C 5.738708 5.446322 4.776192 5.062183 11.470808 20 C 4.827305 4.349567 3.566903 4.539913 11.489786 21 C 5.803852 4.365340 3.776259 2.407746 9.942121 22 C 7.095665 5.406099 5.046495 1.298624 8.870134 23 C 9.185048 7.243853 7.167197 2.301982 7.770076 24 C 9.314518 7.569934 7.250275 1.377211 6.861947 25 C 10.647166 8.982330 8.575867 2.457462 5.387563 26 C 11.821600 10.041537 9.746344 3.742173 4.826969 27 C 13.057440 11.341233 10.977082 4.877123 3.506036 28 C 13.241719 11.693387 11.178231 5.071625 2.591407 29 C 12.212088 10.805468 10.180853 4.217513 3.507909 30 C 10.884265 9.434230 8.843475 2.833378 4.829400 31 C 14.601940 13.098170 12.545892 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227253 2.130206 7.348901 14.522734 34 H 5.891912 4.292581 4.494132 4.143771 11.261407 35 H 7.545150 7.054342 6.641087 5.534027 11.012384 36 H 6.065607 4.910973 4.057119 2.556406 9.688556 37 H 10.036432 8.012957 8.054078 3.344586 7.738186 38 H 11.858611 9.955050 9.802330 4.101967 5.627792 39 H 13.965190 12.178632 11.883578 5.842834 3.485910 40 H 12.534161 11.280845 10.550590 4.846630 3.489212 41 H 10.109405 8.807086 8.109428 2.452048 5.647629 42 H 3.933077 3.308094 2.067046 4.951131 12.111000 43 H 4.152175 2.771939 2.082400 5.052840 12.335049 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610767 1.516144 0.000000 15 C 4.745277 4.148140 2.689213 1.559070 0.000000 16 C 5.149743 5.060931 3.900203 2.590422 1.483215 17 C 5.901261 5.761770 4.990849 3.821352 2.454760 18 C 6.482983 5.909512 5.304305 4.364451 2.818432 19 C 5.934561 4.986815 4.492692 3.866263 2.424449 20 C 4.979190 3.930337 3.169308 2.667262 1.473140 21 C 5.513115 4.808522 2.595698 1.470995 1.576550 22 C 6.628352 6.181032 3.869447 2.619280 2.688815 23 C 8.499573 8.397459 6.063951 4.791381 4.901579 24 C 8.811912 8.385903 6.018198 4.834593 4.749609 25 C 10.215440 9.658275 7.290319 6.184933 5.985376 26 C 11.294866 10.883302 8.485616 7.339865 7.199697 27 C 12.588261 12.073450 9.681031 8.584639 8.373855 28 C 12.909648 12.179285 9.843979 8.843320 8.524158 29 C 11.984773 11.104884 8.840739 7.917753 7.532741 30 C 10.620407 9.802194 7.516759 6.550379 6.205305 31 C 14.307137 13.514992 11.199295 10.235780 9.880954 32 H 1.080485 3.134299 4.463471 4.898275 5.531676 33 H 3.148314 1.079842 2.883102 4.049058 4.420965 34 H 5.199406 5.468759 4.173129 2.767750 2.221615 35 H 7.550244 6.961049 6.335667 5.358983 3.802494 36 H 5.990910 4.920180 2.755597 2.180561 2.208129 37 H 9.262750 9.314580 7.004136 5.731684 5.879486 38 H 11.217451 11.002299 8.604383 7.405412 7.370707 39 H 13.435943 13.014316 10.604716 9.483072 9.309752 40 H 12.417729 11.380684 9.210523 8.390052 7.932068 41 H 9.948844 8.986736 6.786696 5.913589 5.501525 42 H 4.146602 2.668468 1.085590 2.172690 2.892509 43 H 3.888873 3.185803 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450716 0.000000 19 C 2.755341 2.366037 1.343558 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734863 4.061698 3.635577 2.647831 22 C 3.126721 4.172565 4.688124 4.609442 3.885940 23 C 4.788990 5.656717 6.388807 6.668650 6.161771 24 C 4.881498 5.633276 6.062127 6.221292 5.788947 25 C 6.133652 6.713289 6.954223 7.133644 6.847717 26 C 7.192561 7.748890 8.099892 8.398768 8.144057 27 C 8.398816 8.854497 9.072088 9.367161 9.201481 28 C 8.691158 9.058953 9.053581 9.246737 9.154675 29 C 7.844281 8.196943 8.049603 8.119174 8.028272 30 C 6.538599 6.990687 6.940311 6.985947 6.796447 31 C 10.052831 10.349841 10.260942 10.456586 10.431959 32 H 5.707297 6.396443 7.105506 6.703251 5.843666 33 H 5.499231 6.099082 5.993734 4.899109 3.900043 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387565 4.376975 3.700230 2.720745 37 H 5.620607 6.437070 7.257039 7.639041 7.172957 38 H 7.233023 7.853260 8.387012 8.761719 8.454725 39 H 9.252395 9.702955 9.991478 10.350741 10.192320 40 H 8.343385 8.615984 8.291074 8.269819 8.245863 41 H 5.998839 6.436851 6.242863 6.143922 5.941615 42 H 4.295639 5.226572 5.241831 4.225634 2.928675 43 H 4.685114 5.877656 6.282937 5.519407 4.196128 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472916 5.509851 4.953685 3.761356 2.419432 30 C 5.114796 4.125741 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346467 7.349429 9.047314 9.483746 10.918718 33 H 5.014456 6.460414 8.787079 8.611529 9.788015 34 H 2.965860 3.099623 4.347837 4.738507 6.080130 35 H 4.882075 5.318210 6.780144 6.366896 7.077246 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306630 4.853568 2.728393 2.737251 2.159563 39 H 8.227488 6.870787 5.070039 4.651817 3.402507 40 H 6.926185 6.141513 5.894713 4.628747 3.402129 41 H 4.449037 3.719563 4.034854 2.670157 2.141784 42 H 2.762321 4.151345 6.480839 6.206920 7.346632 43 H 3.051539 4.062905 6.029328 6.066404 7.330788 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654644 12.787391 11.411862 33 H 11.073922 12.193837 12.177019 11.026337 9.779114 34 H 6.997257 8.275427 8.737825 8.029915 6.705446 35 H 8.162151 9.020730 8.931291 7.955780 6.972157 36 H 6.257551 7.314508 7.289796 6.190096 4.902510 37 H 2.915357 4.251228 5.292356 5.314224 4.314689 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624311 9.729919 9.737915 8.631988 7.368883 43 H 8.451748 9.652872 9.877447 8.943536 7.634849 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464030 4.163096 0.000000 34 H 10.130256 5.620928 6.059266 0.000000 35 H 10.053605 8.144777 6.989094 4.186854 0.000000 36 H 8.603519 6.919807 4.897444 3.974545 5.127161 37 H 6.632545 9.730290 9.760052 5.053164 7.592931 38 H 4.580539 11.775566 11.293617 6.878058 8.504293 39 H 2.671745 14.059967 13.175699 9.049540 9.917699 40 H 2.673083 13.269106 11.201515 8.647789 8.139696 41 H 4.596757 10.792084 8.889414 6.311523 6.322073 42 H 11.039106 5.196736 2.577366 4.781785 6.217932 43 H 11.230185 4.791358 3.556579 4.774094 7.295315 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621710 2.248053 0.000000 39 H 8.318557 4.700132 2.453234 0.000000 40 H 6.499442 6.335958 4.949131 4.294179 0.000000 41 H 4.083145 4.785243 4.287365 4.948672 2.478735 42 H 2.504247 7.485124 8.874381 10.706392 8.879209 43 H 3.185299 6.905717 8.515465 10.536001 9.359252 41 42 43 41 H 0.000000 42 H 6.531329 0.000000 43 H 6.982108 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185736 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3570736535 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000047 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2500. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 1043 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2490. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2865 1862. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000793 0.000000057 -0.000000184 2 9 0.000000353 0.000001413 -0.000000252 3 9 0.000000883 -0.000000370 0.000000376 4 8 -0.000000372 -0.000000256 -0.000000456 5 1 -0.000000586 -0.000000067 0.000000126 6 7 0.000000531 -0.000000443 0.000000350 7 7 -0.000000261 -0.000000396 -0.000000038 8 7 0.000000226 -0.000000389 0.000000269 9 7 -0.000000129 -0.000000094 0.000000010 10 7 -0.000000147 0.000000047 0.000000109 11 6 -0.000000131 -0.000000490 0.000000050 12 6 0.000000452 -0.000000614 0.000000246 13 6 0.000000117 -0.000000649 0.000000153 14 6 -0.000000193 -0.000000159 0.000000115 15 6 0.000000472 0.000000273 -0.000000090 16 6 0.000000275 0.000000644 -0.000000040 17 6 0.000000289 0.000000636 -0.000000080 18 6 0.000001084 0.000001134 0.000000026 19 6 0.000001503 0.000000324 0.000000237 20 6 0.000000597 0.000000123 0.000000154 21 6 0.000000076 -0.000000161 0.000000128 22 6 -0.000000228 -0.000000043 -0.000000111 23 6 -0.000000829 0.000000260 -0.000000338 24 6 -0.000000554 -0.000000024 -0.000000047 25 6 -0.000000407 0.000000028 -0.000000117 26 6 -0.000000687 0.000000219 -0.000000412 27 6 -0.000000719 0.000000169 -0.000000180 28 6 -0.000000297 -0.000000012 0.000000028 29 6 0.000000146 0.000000003 0.000000084 30 6 0.000000013 -0.000000255 -0.000000016 31 6 -0.000000104 0.000000014 -0.000000280 32 1 -0.000000204 -0.000000170 -0.000000028 33 1 0.000000779 -0.000000831 0.000000481 34 1 -0.000000192 0.000000627 -0.000000245 35 1 0.000001021 0.000001183 0.000000101 36 1 0.000000283 -0.000000475 0.000000214 37 1 -0.000001159 0.000000330 -0.000000410 38 1 -0.000001081 0.000000302 -0.000000374 39 1 -0.000000934 0.000000287 -0.000000341 40 1 0.000000418 -0.000000215 0.000000182 41 1 0.000000290 -0.000000185 0.000000122 42 1 0.000000377 -0.000000798 0.000000323 43 1 -0.000000181 -0.000000979 0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001503 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000062 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= 5.32D-11 DEPred=-1.75D-11 R=-3.04D+00 Trust test=-3.04D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-3.62662848D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 0.00000 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2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78647 -0.00000 0.00000 -0.00000 -0.00000 2.78647 R37 2.64364 -0.00000 0.00000 -0.00000 -0.00000 2.64364 R38 2.64221 -0.00000 0.00000 -0.00000 -0.00000 2.64221 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R41 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R44 2.71040 -0.00000 0.00000 -0.00000 -0.00000 2.71040 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R47 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A1 1.55224 0.00000 0.00000 -0.00000 -0.00000 1.55224 A2 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A3 1.79634 0.00000 0.00000 0.00000 0.00000 1.79634 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.90655 0.00000 0.00000 -0.00000 -0.00000 1.90655 A6 2.09413 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.440149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681371 5.296134 7.291140 2 9 0 -1.137529 7.905031 3.756140 3 9 0 3.818370 9.714337 3.895160 4 8 0 3.133393 5.687220 4.876692 5 1 0 3.391146 5.429055 3.965714 6 7 0 5.358891 7.366255 0.981250 7 7 0 4.540807 5.973083 2.545044 8 7 0 5.011681 7.104856 3.122680 9 7 0 2.004546 7.550153 8.468184 10 7 0 -0.402242 9.353912 15.460035 11 6 0 4.769145 6.181531 1.262315 12 6 0 5.489054 7.920791 2.171433 13 6 0 4.924410 7.275531 4.563121 14 6 0 3.515675 7.001725 5.052188 15 6 0 2.372615 8.051834 4.905975 16 6 0 1.032755 7.532444 4.538639 17 6 0 0.076647 8.366367 4.096378 18 6 0 0.271841 9.799005 4.214818 19 6 0 1.548659 10.216415 4.189294 20 6 0 2.585991 9.405632 4.365752 21 6 0 3.013395 7.630609 6.283466 22 6 0 2.262693 6.939591 7.351493 23 6 0 1.047640 5.496001 8.873044 24 6 0 1.313246 6.747718 9.348475 25 6 0 0.937735 7.291093 10.666802 26 6 0 0.270481 6.511190 11.617380 27 6 0 -0.076379 7.036766 12.849110 28 6 0 0.242484 8.363436 13.153810 29 6 0 0.909731 9.151784 12.212990 30 6 0 1.251820 8.616340 10.983074 31 6 0 -0.114388 8.912072 14.430056 32 1 0 4.500581 5.453277 0.510673 33 1 0 5.907921 8.892241 2.387982 34 1 0 0.829460 6.475485 4.642597 35 1 0 -0.577646 10.416245 4.500418 36 1 0 3.614112 8.436800 6.691004 37 1 0 0.524774 4.685889 9.358418 38 1 0 0.017922 5.479838 11.399612 39 1 0 -0.593051 6.424986 13.579466 40 1 0 1.156609 10.180311 12.449777 41 1 0 1.768547 9.220232 10.247979 42 1 0 5.254253 8.281113 4.805016 43 1 0 5.585837 6.551669 5.046405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220034 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844447 4.941164 4.201222 0.000000 5 H 3.741585 5.165586 4.307103 0.981309 0.000000 6 N 7.591065 7.084757 4.046920 4.790247 4.065930 7 N 5.582120 6.119042 4.042488 2.738451 1.906826 8 N 5.633693 6.233325 2.971549 2.934998 2.478940 9 N 2.563294 5.674674 5.374588 4.200432 5.166619 10 N 9.356166 11.816135 12.316242 11.745318 12.724532 11 C 6.831179 6.639157 4.507389 3.997968 3.126254 12 C 6.899179 6.813453 2.996535 4.225684 3.718791 13 C 4.677329 6.147731 2.759940 2.414291 2.473311 14 C 3.359556 4.914062 2.964558 1.380167 1.915522 15 C 3.709544 3.696591 2.424019 2.484158 2.966558 16 C 3.605281 2.336933 3.596439 2.816348 3.211619 17 C 4.712533 1.342690 3.982211 4.138891 4.430663 18 C 5.632617 2.404963 3.561912 5.053051 5.374809 19 C 5.817923 3.570116 2.343115 4.847423 5.134546 20 C 5.124862 4.060546 1.354810 3.793059 4.076943 21 C 2.870447 4.867531 3.270155 2.402118 3.218930 22 C 1.744284 5.041840 4.697402 2.907093 3.875388 23 C 1.715803 6.063092 7.088768 4.511957 5.438602 24 C 2.544649 6.214490 6.694410 4.943120 5.918671 25 C 3.990984 7.241608 7.747600 6.396772 7.375025 26 C 4.709917 8.107057 9.081869 7.369672 8.334120 27 C 6.083627 9.195761 10.124805 8.699618 9.670739 28 C 6.771235 9.509509 10.016710 9.166796 10.146219 29 C 6.299688 8.789993 8.829663 8.412440 9.382627 30 C 4.983840 7.644836 7.617828 7.029080 7.998678 31 C 8.201455 10.770024 11.273609 10.593135 11.572495 32 H 7.344888 6.952154 5.484232 4.581054 3.628876 33 H 7.405179 7.244640 2.704376 4.915673 4.562570 34 H 3.021821 2.588137 4.470168 2.446277 2.848758 35 H 6.253544 2.678360 4.492657 6.023045 6.396036 36 H 3.736232 5.610196 3.080676 3.329115 4.064905 37 H 2.446172 6.671705 8.122823 5.281423 6.152207 38 H 4.436254 8.101807 9.417599 7.231711 8.163581 39 H 6.781618 9.949106 11.138503 9.495733 10.454183 40 H 7.123348 9.274658 8.971263 9.024807 9.977319 41 H 4.914167 7.233188 6.693596 6.572343 7.514832 42 H 5.277916 6.488178 2.223449 3.351338 3.508537 43 H 4.675474 6.978540 3.801549 2.605869 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633502 6.149436 0.000000 10 N 15.709126 14.235895 13.659397 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439640 12 C 1.319465 2.198255 1.341084 7.206125 14.606441 13 C 3.609266 2.432315 1.453140 4.883702 12.305918 14 C 4.483622 2.897373 2.443700 3.775356 11.366888 15 C 4.979089 3.820505 3.322887 3.616143 10.990151 16 C 5.603400 4.325789 4.244952 4.047965 11.164849 17 C 6.213401 5.297468 5.185948 4.847235 11.416536 18 C 6.500178 5.970753 5.560331 5.113777 11.274192 19 C 5.738713 5.446318 4.776190 5.062182 11.470812 20 C 4.827306 4.349560 3.566899 4.539915 11.489793 21 C 5.803855 4.365338 3.776259 2.407746 9.942121 22 C 7.095667 5.406098 5.046495 1.298624 8.870134 23 C 9.185050 7.243852 7.167197 2.301982 7.770076 24 C 9.314520 7.569933 7.250275 1.377212 6.861947 25 C 10.647168 8.982329 8.575867 2.457462 5.387563 26 C 11.821604 10.041539 9.746350 3.742174 4.826968 27 C 13.057443 11.341234 10.977087 4.877123 3.506035 28 C 13.241722 11.693385 11.178230 5.071625 2.591407 29 C 12.212089 10.805463 10.180847 4.217513 3.507910 30 C 10.884265 9.434225 8.843469 2.833377 4.829401 31 C 14.601942 13.098168 12.545890 6.472142 1.157126 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130205 7.348904 14.522736 34 H 5.891916 4.292578 4.494132 4.143773 11.261412 35 H 7.545161 7.054341 6.641087 5.534019 11.012380 36 H 6.065609 4.910972 4.057119 2.556406 9.688555 37 H 10.036434 8.012955 8.054078 3.344586 7.738186 38 H 11.858616 9.955056 9.802342 4.101969 5.627791 39 H 13.965194 12.178636 11.883586 5.842835 3.485908 40 H 12.534160 11.280837 10.550579 4.846628 3.489213 41 H 10.109405 8.807077 8.109415 2.452046 5.647630 42 H 3.933078 3.308094 2.067046 4.951130 12.110997 43 H 4.152172 2.771941 2.082400 5.052839 12.335046 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610769 1.516144 0.000000 15 C 4.745276 4.148142 2.689211 1.559068 0.000000 16 C 5.149745 5.060936 3.900203 2.590422 1.483216 17 C 5.901267 5.761779 4.990850 3.821352 2.454761 18 C 6.482987 5.909519 5.304303 4.364449 2.818431 19 C 5.934562 4.986819 4.492688 3.866261 2.424448 20 C 4.979187 3.930338 3.169304 2.667260 1.473139 21 C 5.513116 4.808524 2.595698 1.470995 1.576550 22 C 6.628352 6.181034 3.869447 2.619280 2.688815 23 C 8.499573 8.397461 6.063951 4.791381 4.901579 24 C 8.811912 8.385905 6.018198 4.834594 4.749609 25 C 10.215440 9.658277 7.290319 6.184933 5.985377 26 C 11.294867 10.883308 8.485626 7.339867 7.199688 27 C 12.588263 12.073455 9.681039 8.584642 8.373848 28 C 12.909648 12.179286 9.843978 8.843320 8.524161 29 C 11.984772 11.104882 8.840728 7.917751 7.532754 30 C 10.620406 9.802191 7.516747 6.550377 6.205319 31 C 14.307136 13.514993 11.199293 10.235780 9.880957 32 H 1.080485 3.134299 4.463472 4.898274 5.531674 33 H 3.148315 1.079842 2.883101 4.049060 4.420968 34 H 5.199406 5.468763 4.173129 2.767750 2.221615 35 H 7.550250 6.961056 6.335664 5.358980 3.802493 36 H 5.990910 4.920182 2.755597 2.180561 2.208130 37 H 9.262749 9.314581 7.004136 5.731684 5.879486 38 H 11.217454 11.002309 8.604403 7.405417 7.370689 39 H 13.435945 13.014324 10.604729 9.483075 9.309740 40 H 12.417727 11.380678 9.210505 8.390048 7.932088 41 H 9.948842 8.986729 6.786674 5.913584 5.501550 42 H 4.146602 2.668468 1.085590 2.172690 2.892507 43 H 3.888872 3.185800 1.093172 2.118527 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061694 3.635575 2.647831 22 C 3.126720 4.172561 4.688120 4.609439 3.885941 23 C 4.788986 5.656710 6.388800 6.668646 6.161771 24 C 4.881496 5.633270 6.062121 6.221289 5.788949 25 C 6.133651 6.713283 6.954217 7.133642 6.847720 26 C 7.192538 7.748853 8.099855 8.398744 8.144047 27 C 8.398798 8.854467 9.072057 9.367141 9.201474 28 C 8.691159 9.058950 9.053579 9.246738 9.154680 29 C 7.844301 8.196969 8.049630 8.119198 8.028290 30 C 6.538622 6.990716 6.940342 6.985972 6.796466 31 C 10.052833 10.349840 10.260941 10.456589 10.431964 32 H 5.707299 6.396449 7.105511 6.703252 5.843663 33 H 5.499238 6.099092 5.993743 4.899115 3.900046 34 H 1.081341 2.107253 3.397016 3.836312 3.427507 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387562 4.376970 3.700227 2.720747 37 H 5.620605 6.437065 7.257035 7.639039 7.172957 38 H 7.232982 7.853198 8.386950 8.761678 8.454704 39 H 9.252365 9.702907 9.991430 10.350710 10.192306 40 H 8.343419 8.616031 8.291125 8.269860 8.245891 41 H 5.998882 6.436910 6.242927 6.143973 5.941649 42 H 4.295638 5.226570 5.241827 4.225628 2.928671 43 H 4.685115 5.877657 6.282935 5.519403 4.196125 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796158 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772324 2.483432 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346467 7.349428 9.047313 9.483746 10.918718 33 H 5.014458 6.460416 8.787081 8.611532 9.788018 34 H 2.965861 3.099624 4.347835 4.738507 6.080131 35 H 4.882069 5.318203 6.780133 6.366885 7.077235 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931526 3.482425 1.079472 2.207470 2.944401 38 H 6.306633 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141513 5.894713 4.628747 3.402129 41 H 4.449035 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480840 6.206920 7.346632 43 H 3.051539 4.062906 6.029331 6.066406 7.330789 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931968 13.254925 13.654645 12.787392 11.411863 33 H 11.073930 12.193844 12.177021 11.026334 9.779111 34 H 6.997238 8.275412 8.737828 8.029936 6.705468 35 H 8.162103 9.020688 8.931284 7.955811 6.972190 36 H 6.257557 7.314512 7.289795 6.190089 4.902502 37 H 2.915355 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624321 9.729927 9.737913 8.631976 7.368870 43 H 8.451767 9.652887 9.877445 8.943518 7.634829 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464031 4.163097 0.000000 34 H 10.130260 5.620928 6.059271 0.000000 35 H 10.053599 8.144784 6.989103 4.186854 0.000000 36 H 8.603518 6.919807 4.897447 3.974545 5.127153 37 H 6.632545 9.730289 9.760054 5.053164 7.592923 38 H 4.580538 11.775565 11.293629 6.878020 8.504216 39 H 2.671744 14.059966 13.175708 9.049515 9.917636 40 H 2.673083 13.269107 11.201508 8.647822 8.139755 41 H 4.596757 10.792085 8.889406 6.311563 6.322146 42 H 11.039103 5.196736 2.577365 4.781784 6.217926 43 H 11.230182 4.791358 3.556575 4.774095 7.295312 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621721 2.248049 0.000000 39 H 8.318565 4.700131 2.453234 0.000000 40 H 6.499431 6.335960 4.949131 4.294179 0.000000 41 H 4.083129 4.785244 4.287364 4.948671 2.478736 42 H 2.504247 7.485124 8.874401 10.706406 8.879189 43 H 3.185299 6.905719 8.515500 10.536026 9.359221 41 42 43 41 H 0.000000 42 H 6.531304 0.000000 43 H 6.982070 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185737 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572093818 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000039 -0.000031 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 2342 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3324 1223. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000795 0.000000183 -0.000000329 2 9 0.000000338 0.000001397 -0.000000217 3 9 0.000000882 -0.000000193 0.000000346 4 8 -0.000000574 -0.000000072 0.000000210 5 1 -0.000000387 -0.000000142 -0.000000281 6 7 0.000000326 -0.000000502 0.000000162 7 7 -0.000000184 -0.000000349 0.000000114 8 7 0.000000103 -0.000000707 0.000000058 9 7 -0.000000178 -0.000000097 -0.000000045 10 7 -0.000000056 -0.000000014 -0.000000226 11 6 0.000000088 -0.000000158 0.000000079 12 6 0.000000550 -0.000000729 0.000000360 13 6 0.000000087 -0.000000738 0.000000226 14 6 0.000000102 -0.000000353 -0.000000065 15 6 0.000000146 0.000000115 0.000000103 16 6 0.000000083 0.000000568 -0.000000132 17 6 0.000000687 0.000001229 -0.000000111 18 6 0.000000820 0.000000646 0.000000102 19 6 0.000000874 0.000000586 0.000000175 20 6 0.000001058 0.000000108 0.000000244 21 6 0.000000043 -0.000000293 0.000000158 22 6 -0.000000270 -0.000000110 -0.000000038 23 6 -0.000000870 0.000000135 -0.000000247 24 6 -0.000000409 0.000000097 -0.000000222 25 6 -0.000000398 0.000000057 -0.000000129 26 6 -0.000000801 0.000000156 -0.000000141 27 6 -0.000000642 0.000000105 -0.000000337 28 6 -0.000000204 0.000000054 -0.000000188 29 6 0.000000098 -0.000000159 -0.000000030 30 6 0.000000033 0.000000019 0.000000058 31 6 -0.000000256 0.000000098 0.000000284 32 1 -0.000000193 -0.000000142 -0.000000018 33 1 0.000000822 -0.000000819 0.000000376 34 1 -0.000000182 0.000000696 -0.000000195 35 1 0.000001203 0.000001152 0.000000021 36 1 0.000000323 -0.000000452 0.000000174 37 1 -0.000001169 0.000000282 -0.000000425 38 1 -0.000001057 0.000000266 -0.000000375 39 1 -0.000000930 0.000000258 -0.000000324 40 1 0.000000418 -0.000000179 0.000000170 41 1 0.000000262 -0.000000194 0.000000142 42 1 0.000000426 -0.000000859 0.000000314 43 1 -0.000000219 -0.000000948 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001397 RMS 0.000000463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000056 Search for a local minimum. Step number 198 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -2.23D-11 DEPred=-1.44D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.44466238D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 -0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R20 2.06580 -0.00000 0.00000 -0.00000 -0.00000 2.06580 R21 2.94621 0.00000 0.00000 0.00000 0.00000 2.94621 R22 2.77978 0.00000 0.00000 -0.00000 -0.00000 2.77978 R23 2.80287 0.00000 0.00000 -0.00000 -0.00000 2.80287 R24 2.78383 0.00000 0.00000 0.00000 0.00000 2.78383 R25 2.97925 -0.00000 0.00000 -0.00000 -0.00000 2.97925 R26 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74146 -0.00000 0.00000 -0.00000 -0.00000 2.74146 R29 2.53896 -0.00000 0.00000 0.00000 0.00000 2.53896 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51025 0.00000 0.00000 0.00000 0.00000 2.51026 R32 2.79126 -0.00000 0.00000 -0.00000 -0.00000 2.79126 R33 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R34 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78647 0.00000 0.00000 0.00000 0.00000 2.78647 R37 2.64364 0.00000 0.00000 0.00000 0.00000 2.64364 R38 2.64221 0.00000 0.00000 0.00000 0.00000 2.64221 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R41 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R44 2.71040 0.00000 0.00000 0.00000 0.00000 2.71040 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R47 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A1 1.55224 -0.00000 0.00000 -0.00000 -0.00000 1.55224 A2 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A3 1.79634 -0.00000 0.00000 -0.00000 -0.00000 1.79634 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.90655 -0.00000 0.00000 0.00000 0.00000 1.90655 A6 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A7 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28238 A8 1.95571 -0.00000 0.00000 -0.00000 -0.00000 1.95571 A9 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A11 2.12562 -0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 0.00000 0.00000 0.00000 0.00000 1.92730 A13 2.21085 -0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 -0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A22 2.01142 -0.00000 0.00000 -0.00000 -0.00000 2.01142 A23 2.00318 -0.00000 0.00000 -0.00000 -0.00000 2.00318 A24 2.12862 0.00000 0.00000 0.00000 0.00000 2.12862 A25 2.10606 0.00000 0.00000 0.00000 0.00000 2.10606 A26 2.03719 -0.00000 0.00000 -0.00000 -0.00000 2.03719 A27 2.14979 0.00000 0.00000 0.00000 0.00000 2.14979 A28 1.94103 -0.00000 0.00000 0.00000 0.00000 1.94103 A29 2.08288 -0.00000 0.00000 0.00000 0.00000 2.08288 A30 2.10259 0.00000 0.00000 -0.00000 -0.00000 2.10259 A31 2.10252 0.00000 0.00000 -0.00000 -0.00000 2.10252 A32 2.08094 -0.00000 0.00000 0.00000 0.00000 2.08094 A33 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A34 2.11024 -0.00000 0.00000 -0.00000 -0.00000 2.11024 A35 2.07335 -0.00000 0.00000 -0.00000 -0.00000 2.07335 A36 2.08325 0.00000 0.00000 0.00000 0.00000 2.08326 A37 2.01875 0.00000 0.00000 0.00000 0.00000 2.01875 A38 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 A39 2.17806 -0.00000 0.00000 -0.00000 -0.00000 2.17806 A40 2.15312 0.00000 0.00000 -0.00000 -0.00000 2.15312 A41 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A42 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A43 2.09038 -0.00000 0.00000 0.00000 0.00000 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2.45207 -0.00000 0.00000 -0.00000 -0.00000 2.45207 D42 -0.06818 -0.00000 0.00000 -0.00000 -0.00000 -0.06818 D43 0.09740 0.00000 0.00000 -0.00000 -0.00000 0.09740 D44 2.66497 0.00000 0.00000 0.00000 0.00000 2.66497 D45 -2.35370 0.00000 0.00000 0.00000 0.00000 -2.35370 D46 0.21386 0.00000 0.00000 0.00000 0.00000 0.21386 D47 -2.87498 -0.00000 0.00000 0.00000 0.00000 -2.87498 D48 0.27997 -0.00000 0.00000 0.00000 0.00000 0.27998 D49 -0.28336 0.00000 0.00000 0.00000 0.00000 -0.28336 D50 2.87159 0.00000 0.00000 0.00000 0.00000 2.87159 D51 2.28867 -0.00000 0.00000 0.00000 0.00000 2.28867 D52 -0.83956 0.00000 0.00000 0.00000 0.00000 -0.83956 D53 0.07754 -0.00000 0.00000 -0.00000 -0.00000 0.07754 D54 3.06492 -0.00000 0.00000 -0.00000 -0.00000 3.06492 D55 -2.47238 -0.00000 0.00000 -0.00000 -0.00000 -2.47239 D56 0.51500 -0.00000 0.00000 -0.00000 -0.00000 0.51500 D57 1.24609 0.00000 0.00000 -0.00000 -0.00000 1.24608 D58 -2.04972 -0.00000 0.00000 -0.00000 -0.00000 -2.04972 D59 -0.19970 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14116 D97 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D100 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D101 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D103 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D104 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D105 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D108 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.544037D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681370 5.296132 7.291140 2 9 0 -1.137526 7.905043 3.756142 3 9 0 3.818379 9.714337 3.895170 4 8 0 3.133388 5.687218 4.876691 5 1 0 3.391137 5.429055 3.965711 6 7 0 5.358892 7.366256 0.981250 7 7 0 4.540793 5.973085 2.545038 8 7 0 5.011679 7.104851 3.122678 9 7 0 2.004547 7.550151 8.468184 10 7 0 -0.402252 9.353918 15.460029 11 6 0 4.769133 6.181537 1.262309 12 6 0 5.489061 7.920785 2.171435 13 6 0 4.924411 7.275521 4.563120 14 6 0 3.515675 7.001721 5.052188 15 6 0 2.372618 8.051836 4.905978 16 6 0 1.032756 7.532450 4.538641 17 6 0 0.076652 8.366376 4.096380 18 6 0 0.271849 9.799012 4.214822 19 6 0 1.548668 10.216420 4.189299 20 6 0 2.585999 9.405634 4.365758 21 6 0 3.013398 7.630605 6.283467 22 6 0 2.262694 6.939588 7.351494 23 6 0 1.047640 5.496000 8.873044 24 6 0 1.313247 6.747716 9.348476 25 6 0 0.937735 7.291092 10.666802 26 6 0 0.270506 6.511180 11.617391 27 6 0 -0.076357 7.036758 12.849119 28 6 0 0.242480 8.363437 13.153807 29 6 0 0.909702 9.151793 12.212977 30 6 0 1.251794 8.616348 10.983063 31 6 0 -0.114396 8.912075 14.430052 32 1 0 4.500562 5.453289 0.510664 33 1 0 5.907939 8.892230 2.387988 34 1 0 0.829458 6.475492 4.642599 35 1 0 -0.577637 10.416255 4.500419 36 1 0 3.614118 8.436793 6.691006 37 1 0 0.524771 4.685888 9.358418 38 1 0 0.017970 5.479821 11.399632 39 1 0 -0.593009 6.424972 13.579483 40 1 0 1.156560 10.180327 12.449755 41 1 0 1.768503 9.220246 10.247960 42 1 0 5.254259 8.281101 4.805018 43 1 0 5.585834 6.551654 5.046402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220038 0.000000 3 F 5.968245 5.277676 0.000000 4 O 2.844445 4.941162 4.201224 0.000000 5 H 3.741584 5.165581 4.307105 0.981309 0.000000 6 N 7.591067 7.084756 4.046924 4.790251 4.065934 7 N 5.582119 6.119032 4.042487 2.738452 1.906827 8 N 5.633693 6.233323 2.971553 2.935000 2.478942 9 N 2.563294 5.674673 5.374583 4.200431 5.166618 10 N 9.356166 11.816126 12.316233 11.745317 12.724532 11 C 6.831181 6.639149 4.507390 3.997971 3.126257 12 C 6.899181 6.813457 2.996543 4.225687 3.718794 13 C 4.677328 6.147731 2.759943 2.414291 2.473311 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484159 2.966557 16 C 3.605283 2.336933 3.596439 2.816347 3.211616 17 C 4.712537 1.342690 3.982211 4.138890 4.430660 18 C 5.632620 2.404962 3.561912 5.053051 5.374806 19 C 5.817926 3.570116 2.343115 4.847424 5.134545 20 C 5.124863 4.060547 1.354810 3.793060 4.076943 21 C 2.870447 4.867531 3.270152 2.402118 3.218929 22 C 1.744284 5.041841 4.697400 2.907093 3.875387 23 C 1.715803 6.063096 7.088765 4.511956 5.438601 24 C 2.544649 6.214490 6.694406 4.943119 5.918670 25 C 3.990984 7.241607 7.747595 6.396772 7.375025 26 C 4.709917 8.107074 9.081867 7.369670 8.334119 27 C 6.083626 9.195773 10.124801 8.699617 9.670738 28 C 6.771235 9.509503 10.016703 9.166796 10.146219 29 C 6.299688 8.789971 8.829653 8.412440 9.382627 30 C 4.983840 7.644815 7.617819 7.029080 7.998678 31 C 8.201456 10.770017 11.273601 10.593135 11.572495 32 H 7.344889 6.952140 5.484230 4.581057 3.628878 33 H 7.405181 7.244650 2.704389 4.915677 4.562574 34 H 3.021822 2.588137 4.470169 2.446276 2.848755 35 H 6.253550 2.678359 4.492657 6.023045 6.396033 36 H 3.736232 5.610197 3.080672 3.329114 4.064904 37 H 2.446172 6.671708 8.122821 5.281422 6.152206 38 H 4.436253 8.101840 9.417599 7.231708 8.163579 39 H 6.781618 9.949128 11.138501 9.495731 10.454181 40 H 7.123348 9.274624 8.971251 9.024808 9.977320 41 H 4.914167 7.233150 6.693583 6.572345 7.514833 42 H 5.277914 6.488180 2.223452 3.351337 3.508537 43 H 4.675471 6.978539 3.801551 2.605867 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633501 6.149436 0.000000 10 N 15.709126 14.235896 13.659399 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206126 14.606443 13 C 3.609266 2.432316 1.453140 4.883703 12.305921 14 C 4.483623 2.897372 2.443701 3.775356 11.366888 15 C 4.979091 3.820501 3.322888 3.616141 10.990146 16 C 5.603401 4.325783 4.244952 4.047963 11.164843 17 C 6.213400 5.297458 5.185946 4.847234 11.416528 18 C 6.500176 5.970744 5.560330 5.113777 11.274184 19 C 5.738713 5.446311 4.776190 5.062181 11.470804 20 C 4.827307 4.349556 3.566900 4.539912 11.489786 21 C 5.803855 4.365337 3.776259 2.407746 9.942120 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185052 7.243852 7.167197 2.301982 7.770077 24 C 9.314521 7.569932 7.250276 1.377211 6.861947 25 C 10.647169 8.982329 8.575868 2.457462 5.387564 26 C 11.821604 10.041538 9.746348 3.742173 4.826969 27 C 13.057443 11.341233 10.977085 4.877123 3.506036 28 C 13.241722 11.693386 11.178231 5.071625 2.591407 29 C 12.212089 10.805464 10.180850 4.217513 3.507909 30 C 10.884266 9.434226 8.843472 2.833378 4.829400 31 C 14.601943 13.098168 12.545892 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209133 33 H 2.146849 3.227252 2.130206 7.348907 14.522738 34 H 5.891919 4.292573 4.494132 4.143770 11.261405 35 H 7.545159 7.054332 6.641086 5.534021 11.012373 36 H 6.065608 4.910971 4.057118 2.556407 9.688556 37 H 10.036436 8.012956 8.054078 3.344586 7.738187 38 H 11.858616 9.955053 9.802337 4.101968 5.627792 39 H 13.965194 12.178634 11.883583 5.842834 3.485910 40 H 12.534161 11.280839 10.550585 4.846629 3.489212 41 H 10.109406 8.807080 8.109422 2.452047 5.647629 42 H 3.933077 3.308094 2.067046 4.951131 12.111000 43 H 4.152173 2.771944 2.082400 5.052841 12.335052 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745274 4.148146 2.689212 1.559069 0.000000 16 C 5.149740 5.060940 3.900204 2.590422 1.483215 17 C 5.901259 5.761782 4.990850 3.821352 2.454760 18 C 6.482979 5.909523 5.304305 4.364450 2.818431 19 C 5.934555 4.986824 4.492691 3.866262 2.424448 20 C 4.979184 3.930343 3.169307 2.667261 1.473139 21 C 5.513115 4.808526 2.595698 1.470995 1.576550 22 C 6.628352 6.181036 3.869447 2.619280 2.688815 23 C 8.499574 8.397462 6.063951 4.791381 4.901579 24 C 8.811912 8.385906 6.018199 4.834593 4.749608 25 C 10.215440 9.658278 7.290320 6.184933 5.985375 26 C 11.294867 10.883307 8.485622 7.339866 7.199691 27 C 12.588262 12.073455 9.681037 8.584641 8.373849 28 C 12.909648 12.179287 9.843980 8.843320 8.524158 29 C 11.984772 11.104885 8.840735 7.917752 7.532746 30 C 10.620406 9.802194 7.516754 6.550378 6.205310 31 C 14.307136 13.514994 11.199296 10.235780 9.880953 32 H 1.080485 3.134299 4.463472 4.898274 5.531670 33 H 3.148314 1.079842 2.883101 4.049063 4.420976 34 H 5.199405 5.468768 4.173129 2.767750 2.221615 35 H 7.550241 6.961060 6.335666 5.358982 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262751 9.314583 7.004136 5.731684 5.879486 38 H 11.217454 11.002307 8.604394 7.405414 7.370696 39 H 13.435945 13.014323 10.604724 9.483074 9.309743 40 H 12.417727 11.380683 9.210516 8.390050 7.932076 41 H 9.948842 8.986734 6.786686 5.913586 5.501536 42 H 4.146601 2.668467 1.085590 2.172690 2.892509 43 H 3.888874 3.185799 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450716 0.000000 19 C 2.755340 2.366037 1.343558 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061696 3.635576 2.647831 22 C 3.126719 4.172562 4.688122 4.609440 3.885940 23 C 4.788988 5.656713 6.388803 6.668648 6.161771 24 C 4.881495 5.633271 6.062122 6.221289 5.788947 25 C 6.133649 6.713282 6.954216 7.133641 6.847716 26 C 7.192546 7.748867 8.099869 8.398752 8.144050 27 C 8.398803 8.854476 9.072067 9.367147 9.201475 28 C 8.691154 9.058946 9.053574 9.246733 9.154674 29 C 7.844288 8.196951 8.049611 8.119182 8.028278 30 C 6.538607 6.990697 6.940322 6.985956 6.796455 31 C 10.052827 10.349835 10.260935 10.456582 10.431958 32 H 5.707292 6.396437 7.105498 6.703242 5.843657 33 H 5.499247 6.099101 5.993754 4.899127 3.900057 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387564 4.376973 3.700229 2.720746 37 H 5.620606 6.437068 7.257037 7.639040 7.172957 38 H 7.232999 7.853225 8.386976 8.761695 8.454713 39 H 9.252376 9.702925 9.991447 10.350721 10.192310 40 H 8.343399 8.616002 8.291094 8.269835 8.245874 41 H 5.998858 6.436878 6.242892 6.143945 5.941630 42 H 4.295640 5.226572 5.241831 4.225633 2.928675 43 H 4.685114 5.877656 6.282936 5.519406 4.196128 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472915 5.509851 4.953686 3.761356 2.419432 30 C 5.114796 4.125740 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346465 7.349428 9.047314 9.483746 10.918718 33 H 5.014462 6.460419 8.787084 8.611534 9.788020 34 H 2.965861 3.099623 4.347835 4.738505 6.080128 35 H 4.882073 5.318206 6.780139 6.366888 7.077236 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853568 2.728393 2.737251 2.159563 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719562 4.034854 2.670156 2.141784 42 H 2.762321 4.151344 6.480839 6.206920 7.346632 43 H 3.051539 4.062906 6.029329 6.066406 7.330791 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654643 12.787390 11.411861 33 H 11.073930 12.193845 12.177024 11.026339 9.779116 34 H 6.997244 8.275415 8.737822 8.029922 6.705454 35 H 8.162122 9.020702 8.931280 7.955789 6.972169 36 H 6.257555 7.314511 7.289796 6.190093 4.902506 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624316 9.729924 9.737915 8.631983 7.368877 43 H 8.451760 9.652882 9.877450 8.943530 7.634842 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464034 4.163096 0.000000 34 H 10.130253 5.620924 6.059279 0.000000 35 H 10.053594 8.144770 6.989114 4.186854 0.000000 36 H 8.603520 6.919805 4.897448 3.974545 5.127158 37 H 6.632546 9.730291 9.760057 5.053163 7.592928 38 H 4.580538 11.775566 11.293626 6.878035 8.504250 39 H 2.671745 14.059967 13.175707 9.049523 9.917660 40 H 2.673083 13.269104 11.201515 8.647802 8.139719 41 H 4.596757 10.792082 8.889414 6.311541 6.322106 42 H 11.039106 5.196736 2.577365 4.781785 6.217931 43 H 11.230187 4.791361 3.556572 4.774093 7.295314 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621716 2.248051 0.000000 39 H 8.318562 4.700132 2.453234 0.000000 40 H 6.499438 6.335959 4.949131 4.294179 0.000000 41 H 4.083138 4.785244 4.287364 4.948672 2.478736 42 H 2.504247 7.485123 8.874392 10.706400 8.879200 43 H 3.185300 6.905717 8.515484 10.536016 9.359240 41 42 43 41 H 0.000000 42 H 6.531317 0.000000 43 H 6.982092 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572188364 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000012 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2128. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1929 37. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2128. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2329 1465. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000801 0.000000050 -0.000000214 2 9 0.000000353 0.000001428 -0.000000262 3 9 0.000000937 -0.000000318 0.000000351 4 8 -0.000000407 -0.000000124 -0.000000280 5 1 -0.000000539 -0.000000128 -0.000000036 6 7 0.000000425 -0.000000486 0.000000292 7 7 -0.000000159 -0.000000409 -0.000000058 8 7 0.000000188 -0.000000501 0.000000305 9 7 -0.000000154 -0.000000099 0.000000084 10 7 -0.000000112 0.000000022 0.000000036 11 6 -0.000000062 -0.000000437 0.000000100 12 6 0.000000448 -0.000000564 0.000000222 13 6 0.000000043 -0.000000671 0.000000181 14 6 -0.000000182 -0.000000199 0.000000120 15 6 0.000000438 0.000000148 0.000000032 16 6 0.000000341 0.000000594 -0.000000011 17 6 0.000000280 0.000000708 -0.000000082 18 6 0.000001068 0.000001175 0.000000007 19 6 0.000001280 0.000000360 0.000000226 20 6 0.000000711 0.000000104 0.000000173 21 6 0.000000099 -0.000000167 -0.000000047 22 6 -0.000000225 -0.000000057 -0.000000090 23 6 -0.000000845 0.000000254 -0.000000304 24 6 -0.000000538 0.000000011 -0.000000086 25 6 -0.000000420 0.000000014 -0.000000137 26 6 -0.000000674 0.000000218 -0.000000448 27 6 -0.000000751 0.000000026 -0.000000252 28 6 -0.000000239 0.000000003 -0.000000098 29 6 0.000000220 0.000000018 -0.000000036 30 6 0.000000020 -0.000000245 -0.000000033 31 6 -0.000000209 0.000000125 0.000000061 32 1 -0.000000183 -0.000000163 -0.000000007 33 1 0.000000788 -0.000000793 0.000000466 34 1 -0.000000200 0.000000661 -0.000000236 35 1 0.000001064 0.000001155 0.000000090 36 1 0.000000274 -0.000000474 0.000000222 37 1 -0.000001151 0.000000342 -0.000000418 38 1 -0.000001116 0.000000318 -0.000000379 39 1 -0.000000990 0.000000283 -0.000000309 40 1 0.000000457 -0.000000192 0.000000222 41 1 0.000000315 -0.000000203 0.000000155 42 1 0.000000388 -0.000000816 0.000000314 43 1 -0.000000177 -0.000000970 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001428 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000072 Search for a local minimum. Step number 199 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -3.18D-11 DEPred=-4.54D-12 R= 7.01D+00 Trust test= 7.01D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.18255020D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15216 0.84784 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 0.00000 -0.00000 3.24240 R3 2.53732 0.00000 -0.00000 0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 -0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 0.00000 2.55663 R8 2.49343 0.00000 -0.00000 0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 0.00000 -0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 0.00000 -0.00000 2.74604 R13 2.45404 0.00000 0.00000 -0.00000 0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 -0.00000 0.00000 2.18665 R16 2.04182 -0.00000 0.00000 -0.00000 0.00000 2.04182 R17 2.04061 0.00000 0.00000 -0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 0.00000 2.86510 R19 2.05147 0.00000 0.00000 -0.00000 0.00000 2.05147 R20 2.06580 0.00000 0.00000 -0.00000 -0.00000 2.06580 R21 2.94621 -0.00000 -0.00000 0.00000 -0.00000 2.94621 R22 2.77978 -0.00000 0.00000 -0.00000 0.00000 2.77978 R23 2.80287 -0.00000 0.00000 -0.00000 0.00000 2.80287 R24 2.78383 -0.00000 -0.00000 0.00000 -0.00000 2.78383 R25 2.97925 0.00000 0.00000 0.00000 0.00000 2.97925 R26 2.53897 0.00000 0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.74146 0.00000 0.00000 -0.00000 0.00000 2.74146 R29 2.53896 0.00000 -0.00000 0.00000 -0.00000 2.53896 R30 2.05640 0.00000 0.00000 -0.00000 0.00000 2.05640 R31 2.51026 -0.00000 -0.00000 0.00000 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0.00000 -0.00087 D109 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.521099D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681371 5.296134 7.291141 2 9 0 -1.137528 7.905031 3.756140 3 9 0 3.818371 9.714338 3.895165 4 8 0 3.133392 5.687219 4.876693 5 1 0 3.391145 5.429055 3.965714 6 7 0 5.358891 7.366257 0.981250 7 7 0 4.540802 5.973084 2.545042 8 7 0 5.011681 7.104855 3.122679 9 7 0 2.004547 7.550153 8.468184 10 7 0 -0.402245 9.353916 15.460033 11 6 0 4.769141 6.181535 1.262313 12 6 0 5.489056 7.920790 2.171434 13 6 0 4.924411 7.275528 4.563121 14 6 0 3.515675 7.001724 5.052188 15 6 0 2.372616 8.051834 4.905976 16 6 0 1.032755 7.532444 4.538639 17 6 0 0.076648 8.366367 4.096377 18 6 0 0.271842 9.799004 4.214819 19 6 0 1.548659 10.216416 4.189296 20 6 0 2.585992 9.405633 4.365754 21 6 0 3.013396 7.630608 6.283467 22 6 0 2.262693 6.939590 7.351494 23 6 0 1.047641 5.496001 8.873044 24 6 0 1.313247 6.747717 9.348475 25 6 0 0.937735 7.291093 10.666802 26 6 0 0.270485 6.511189 11.617382 27 6 0 -0.076377 7.036765 12.849111 28 6 0 0.242483 8.363437 13.153809 29 6 0 0.909727 9.151785 12.212988 30 6 0 1.251817 8.616341 10.983073 31 6 0 -0.114390 8.912074 14.430055 32 1 0 4.500574 5.453283 0.510669 33 1 0 5.907928 8.892238 2.387984 34 1 0 0.829460 6.475485 4.642598 35 1 0 -0.577646 10.416244 4.500417 36 1 0 3.614113 8.436799 6.691004 37 1 0 0.524774 4.685888 9.358419 38 1 0 0.017929 5.479836 11.399615 39 1 0 -0.593046 6.424985 13.579468 40 1 0 1.156603 10.180314 12.449773 41 1 0 1.768542 9.220234 10.247976 42 1 0 5.254255 8.281110 4.805017 43 1 0 5.585836 6.551665 5.046404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220035 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844446 4.941163 4.201223 0.000000 5 H 3.741585 5.165584 4.307105 0.981309 0.000000 6 N 7.591066 7.084755 4.046924 4.790249 4.065932 7 N 5.582120 6.119037 4.042489 2.738451 1.906827 8 N 5.633693 6.233324 2.971553 2.934999 2.478941 9 N 2.563294 5.674675 5.374585 4.200431 5.166619 10 N 9.356166 11.816134 12.316236 11.745317 12.724532 11 C 6.831180 6.639153 4.507391 3.997970 3.126256 12 C 6.899180 6.813454 2.996540 4.225685 3.718792 13 C 4.677329 6.147731 2.759943 2.414291 2.473310 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709544 3.696591 2.424019 2.484158 2.966558 16 C 3.605281 2.336933 3.596439 2.816347 3.211618 17 C 4.712534 1.342690 3.982211 4.138890 4.430662 18 C 5.632617 2.404963 3.561912 5.053051 5.374808 19 C 5.817923 3.570116 2.343115 4.847424 5.134546 20 C 5.124862 4.060547 1.354810 3.793060 4.076944 21 C 2.870447 4.867531 3.270153 2.402118 3.218929 22 C 1.744284 5.041840 4.697400 2.907093 3.875387 23 C 1.715803 6.063094 7.088766 4.511956 5.438602 24 C 2.544649 6.214490 6.694407 4.943119 5.918670 25 C 3.990984 7.241609 7.747596 6.396772 7.375025 26 C 4.709917 8.107060 9.081866 7.369671 8.334120 27 C 6.083627 9.195763 10.124801 8.699618 9.670739 28 C 6.771235 9.509508 10.016705 9.166796 10.146219 29 C 6.299688 8.789990 8.829657 8.412439 9.382627 30 C 4.983840 7.644834 7.617823 7.029079 7.998678 31 C 8.201456 10.770024 11.273604 10.593135 11.572494 32 H 7.344889 6.952147 5.484233 4.581056 3.628877 33 H 7.405180 7.244644 2.704383 4.915675 4.562572 34 H 3.021821 2.588137 4.470169 2.446276 2.848757 35 H 6.253546 2.678359 4.492657 6.023045 6.396035 36 H 3.736232 5.610196 3.080673 3.329115 4.064904 37 H 2.446172 6.671706 8.122822 5.281422 6.152207 38 H 4.436254 8.101812 9.417597 7.231710 8.163581 39 H 6.781618 9.949109 11.138499 9.495733 10.454182 40 H 7.123348 9.274654 8.971257 9.024807 9.977319 41 H 4.914167 7.233184 6.693590 6.572343 7.514832 42 H 5.277916 6.488179 2.223451 3.351338 3.508536 43 H 4.675473 6.978539 3.801551 2.605868 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633502 6.149436 0.000000 10 N 15.709126 14.235896 13.659398 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206125 14.606441 13 C 3.609266 2.432315 1.453140 4.883702 12.305919 14 C 4.483622 2.897373 2.443701 3.775356 11.366887 15 C 4.979090 3.820503 3.322888 3.616142 10.990149 16 C 5.603399 4.325786 4.244952 4.047964 11.164848 17 C 6.213399 5.297463 5.185947 4.847235 11.416534 18 C 6.500177 5.970749 5.560331 5.113777 11.274189 19 C 5.738713 5.446316 4.776191 5.062181 11.470809 20 C 4.827307 4.349559 3.566901 4.539914 11.489789 21 C 5.803855 4.365338 3.776259 2.407746 9.942120 22 C 7.095667 5.406098 5.046495 1.298624 8.870134 23 C 9.185051 7.243853 7.167197 2.301982 7.770077 24 C 9.314521 7.569933 7.250276 1.377211 6.861947 25 C 10.647168 8.982329 8.575868 2.457462 5.387564 26 C 11.821604 10.041540 9.746350 3.742174 4.826969 27 C 13.057443 11.341234 10.977087 4.877123 3.506036 28 C 13.241721 11.693385 11.178230 5.071625 2.591407 29 C 12.212089 10.805463 10.180847 4.217513 3.507909 30 C 10.884265 9.434225 8.843469 2.833377 4.829400 31 C 14.601942 13.098168 12.545891 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209134 33 H 2.146849 3.227252 2.130206 7.348905 14.522736 34 H 5.891917 4.292576 4.494132 4.143772 11.261410 35 H 7.545159 7.054337 6.641087 5.534020 11.012379 36 H 6.065608 4.910972 4.057119 2.556406 9.688555 37 H 10.036435 8.012956 8.054078 3.344586 7.738187 38 H 11.858617 9.955056 9.802342 4.101969 5.627791 39 H 13.965194 12.178636 11.883586 5.842834 3.485909 40 H 12.534160 11.280837 10.550580 4.846628 3.489213 41 H 10.109404 8.807077 8.109416 2.452046 5.647629 42 H 3.933077 3.308094 2.067046 4.951131 12.110998 43 H 4.152173 2.771942 2.082400 5.052840 12.335047 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610770 1.516144 0.000000 15 C 4.745275 4.148144 2.689212 1.559069 0.000000 16 C 5.149742 5.060937 3.900204 2.590422 1.483215 17 C 5.901263 5.761780 4.990850 3.821352 2.454760 18 C 6.482983 5.909521 5.304305 4.364450 2.818431 19 C 5.934559 4.986822 4.492690 3.866262 2.424448 20 C 4.979186 3.930341 3.169306 2.667261 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576550 22 C 6.628352 6.181035 3.869447 2.619280 2.688815 23 C 8.499574 8.397461 6.063951 4.791382 4.901579 24 C 8.811912 8.385905 6.018198 4.834594 4.749609 25 C 10.215440 9.658277 7.290319 6.184933 5.985376 26 C 11.294867 10.883308 8.485626 7.339867 7.199688 27 C 12.588263 12.073455 9.681039 8.584641 8.373847 28 C 12.909648 12.179286 9.843978 8.843320 8.524160 29 C 11.984771 11.104882 8.840729 7.917751 7.532752 30 C 10.620406 9.802192 7.516749 6.550377 6.205317 31 C 14.307136 13.514993 11.199294 10.235780 9.880955 32 H 1.080485 3.134299 4.463472 4.898274 5.531672 33 H 3.148315 1.079842 2.883101 4.049061 4.420972 34 H 5.199405 5.468765 4.173129 2.767750 2.221615 35 H 7.550246 6.961058 6.335666 5.358981 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004136 5.731684 5.879486 38 H 11.217455 11.002309 8.604402 7.405417 7.370690 39 H 13.435945 13.014324 10.604729 9.483075 9.309739 40 H 12.417726 11.380679 9.210507 8.390048 7.932085 41 H 9.948841 8.986730 6.786676 5.913584 5.501548 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185800 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635576 2.647831 22 C 3.126720 4.172562 4.688121 4.609440 3.885940 23 C 4.788987 5.656711 6.388801 6.668646 6.161770 24 C 4.881496 5.633271 6.062121 6.221288 5.788947 25 C 6.133650 6.713283 6.954217 7.133641 6.847718 26 C 7.192539 7.748856 8.099856 8.398744 8.144046 27 C 8.398799 8.854468 9.072058 9.367141 9.201472 28 C 8.691158 9.058950 9.053577 9.246736 9.154677 29 C 7.844299 8.196967 8.049627 8.119194 8.028286 30 C 6.538619 6.990714 6.940339 6.985969 6.796463 31 C 10.052832 10.349840 10.260939 10.456586 10.431961 32 H 5.707295 6.396443 7.105505 6.703248 5.843661 33 H 5.499242 6.099096 5.993748 4.899121 3.900052 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376971 3.700228 2.720746 37 H 5.620605 6.437066 7.257035 7.639039 7.172957 38 H 7.232984 7.853202 8.386953 8.761679 8.454704 39 H 9.252366 9.702910 9.991431 10.350710 10.192304 40 H 8.343416 8.616027 8.291120 8.269855 8.245886 41 H 5.998879 6.436906 6.242922 6.143968 5.941644 42 H 4.295639 5.226572 5.241830 4.225632 2.928674 43 H 4.685114 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796157 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346466 7.349428 9.047314 9.483746 10.918718 33 H 5.014460 6.460418 8.787083 8.611533 9.788018 34 H 2.965861 3.099624 4.347835 4.738507 6.080130 35 H 4.882071 5.318204 6.780135 6.366886 7.077236 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141513 5.894714 4.628747 3.402129 41 H 4.449035 3.719561 4.034854 2.670156 2.141784 42 H 2.762321 4.151345 6.480840 6.206920 7.346632 43 H 3.051539 4.062906 6.029330 6.066406 7.330789 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654644 12.787391 11.411862 33 H 11.073930 12.193845 12.177022 11.026335 9.779112 34 H 6.997238 8.275412 8.737827 8.029933 6.705466 35 H 8.162106 9.020690 8.931284 7.955809 6.972189 36 H 6.257557 7.314512 7.289795 6.190090 4.902502 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624320 9.729927 9.737913 8.631977 7.368871 43 H 8.451766 9.652886 9.877447 8.943520 7.634831 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464032 4.163096 0.000000 34 H 10.130258 5.620925 6.059274 0.000000 35 H 10.053599 8.144777 6.989108 4.186854 0.000000 36 H 8.603518 6.919806 4.897447 3.974545 5.127156 37 H 6.632546 9.730290 9.760055 5.053164 7.592925 38 H 4.580538 11.775565 11.293629 6.878021 8.504221 39 H 2.671745 14.059967 13.175709 9.049515 9.917639 40 H 2.673083 13.269105 11.201509 8.647818 8.139751 41 H 4.596757 10.792084 8.889408 6.311560 6.322142 42 H 11.039104 5.196736 2.577365 4.781785 6.217930 43 H 11.230183 4.791359 3.556574 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621720 2.248049 0.000000 39 H 8.318564 4.700132 2.453234 0.000000 40 H 6.499432 6.335960 4.949131 4.294179 0.000000 41 H 4.083130 4.785244 4.287364 4.948671 2.478736 42 H 2.504247 7.485124 8.874400 10.706406 8.879190 43 H 3.185299 6.905718 8.515498 10.536025 9.359224 41 42 43 41 H 0.000000 42 H 6.531306 0.000000 43 H 6.982074 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185737 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571765004 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000012 -0.000010 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2465. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1974 737. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2465. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3121 2938. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000783 0.000000128 -0.000000265 2 9 0.000000410 0.000001424 -0.000000231 3 9 0.000001021 -0.000000254 0.000000322 4 8 -0.000000474 -0.000000140 -0.000000120 5 1 -0.000000493 -0.000000132 -0.000000132 6 7 0.000000424 -0.000000469 0.000000301 7 7 -0.000000212 -0.000000384 0.000000051 8 7 0.000000173 -0.000000546 0.000000177 9 7 -0.000000120 -0.000000114 -0.000000055 10 7 -0.000000108 0.000000028 -0.000000025 11 6 -0.000000021 -0.000000333 0.000000053 12 6 0.000000490 -0.000000642 0.000000266 13 6 0.000000104 -0.000000689 0.000000162 14 6 -0.000000060 -0.000000302 0.000000080 15 6 0.000000368 0.000000125 0.000000105 16 6 0.000000106 0.000000625 -0.000000134 17 6 0.000000464 0.000000986 -0.000000073 18 6 0.000000977 0.000000894 0.000000045 19 6 0.000001077 0.000000417 0.000000227 20 6 0.000000724 0.000000152 0.000000198 21 6 0.000000045 -0.000000201 0.000000068 22 6 -0.000000258 -0.000000064 -0.000000022 23 6 -0.000000862 0.000000168 -0.000000299 24 6 -0.000000482 0.000000055 -0.000000153 25 6 -0.000000407 0.000000042 -0.000000133 26 6 -0.000000729 0.000000168 -0.000000247 27 6 -0.000000668 0.000000144 -0.000000229 28 6 -0.000000244 0.000000013 -0.000000109 29 6 0.000000100 -0.000000076 0.000000029 30 6 0.000000006 -0.000000084 0.000000018 31 6 -0.000000175 0.000000047 -0.000000018 32 1 -0.000000205 -0.000000167 -0.000000021 33 1 0.000000803 -0.000000824 0.000000437 34 1 -0.000000185 0.000000647 -0.000000211 35 1 0.000001158 0.000001132 0.000000052 36 1 0.000000300 -0.000000461 0.000000204 37 1 -0.000001170 0.000000310 -0.000000408 38 1 -0.000001063 0.000000277 -0.000000381 39 1 -0.000000925 0.000000275 -0.000000331 40 1 0.000000411 -0.000000199 0.000000176 41 1 0.000000273 -0.000000197 0.000000125 42 1 0.000000399 -0.000000814 0.000000320 43 1 -0.000000191 -0.000000965 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001424 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000015 Search for a local minimum. Step number 200 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 2.50D-11 DEPred=-2.52D-11 R=-9.92D-01 Trust test=-9.92D-01 RLast= 4.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-3.47054007D-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: 0.87445 0.12555 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 -0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 -0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 -0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 -0.00000 0.00000 0.00000 2.56077 R10 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 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0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 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=-6.355107D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681373 5.296133 7.291141 2 9 0 -1.137528 7.905033 3.756142 3 9 0 3.818372 9.714337 3.895164 4 8 0 3.133392 5.687219 4.876692 5 1 0 3.391143 5.429055 3.965712 6 7 0 5.358892 7.366257 0.981250 7 7 0 4.540800 5.973085 2.545041 8 7 0 5.011680 7.104854 3.122679 9 7 0 2.004547 7.550152 8.468184 10 7 0 -0.402247 9.353916 15.460032 11 6 0 4.769139 6.181536 1.262312 12 6 0 5.489058 7.920789 2.171434 13 6 0 4.924411 7.275527 4.563120 14 6 0 3.515675 7.001723 5.052188 15 6 0 2.372616 8.051834 4.905977 16 6 0 1.032755 7.532445 4.538640 17 6 0 0.076648 8.366368 4.096379 18 6 0 0.271843 9.799006 4.214820 19 6 0 1.548660 10.216416 4.189296 20 6 0 2.585993 9.405633 4.365754 21 6 0 3.013396 7.630607 6.283467 22 6 0 2.262694 6.939589 7.351494 23 6 0 1.047642 5.496000 8.873045 24 6 0 1.313247 6.747717 9.348476 25 6 0 0.937735 7.291093 10.666802 26 6 0 0.270487 6.511188 11.617383 27 6 0 -0.076375 7.036764 12.849112 28 6 0 0.242482 8.363437 13.153808 29 6 0 0.909723 9.151786 12.212986 30 6 0 1.251814 8.616342 10.983071 31 6 0 -0.114392 8.912074 14.430054 32 1 0 4.500571 5.453284 0.510668 33 1 0 5.907931 8.892236 2.387985 34 1 0 0.829460 6.475486 4.642599 35 1 0 -0.577644 10.416246 4.500419 36 1 0 3.614114 8.436797 6.691005 37 1 0 0.524776 4.685887 9.358420 38 1 0 0.017934 5.479834 11.399617 39 1 0 -0.593042 6.424984 13.579470 40 1 0 1.156597 10.180316 12.449770 41 1 0 1.768537 9.220235 10.247974 42 1 0 5.254255 8.281109 4.805017 43 1 0 5.585836 6.551664 5.046403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220037 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844446 4.941163 4.201223 0.000000 5 H 3.741585 5.165583 4.307104 0.981309 0.000000 6 N 7.591067 7.084757 4.046923 4.790250 4.065932 7 N 5.582119 6.119036 4.042487 2.738451 1.906827 8 N 5.633693 6.233324 2.971552 2.934999 2.478941 9 N 2.563294 5.674673 5.374585 4.200431 5.166619 10 N 9.356167 11.816131 12.316237 11.745318 12.724532 11 C 6.831180 6.639153 4.507389 3.997970 3.126256 12 C 6.899180 6.813457 2.996540 4.225686 3.718793 13 C 4.677328 6.147731 2.759942 2.414291 2.473311 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709544 3.696591 2.424019 2.484158 2.966557 16 C 3.605282 2.336933 3.596439 2.816347 3.211617 17 C 4.712536 1.342690 3.982211 4.138890 4.430661 18 C 5.632619 2.404963 3.561912 5.053051 5.374807 19 C 5.817924 3.570116 2.343115 4.847423 5.134545 20 C 5.124862 4.060547 1.354810 3.793060 4.076943 21 C 2.870447 4.867531 3.270154 2.402118 3.218930 22 C 1.744284 5.041840 4.697401 2.907093 3.875387 23 C 1.715803 6.063094 7.088766 4.511957 5.438602 24 C 2.544649 6.214489 6.694408 4.943119 5.918670 25 C 3.990984 7.241607 7.747597 6.396772 7.375025 26 C 4.709917 8.107060 9.081867 7.369671 8.334120 27 C 6.083627 9.195762 10.124802 8.699618 9.670739 28 C 6.771235 9.509506 10.016706 9.166796 10.146219 29 C 6.299688 8.789986 8.829658 8.412439 9.382627 30 C 4.983840 7.644830 7.617824 7.029080 7.998678 31 C 8.201456 10.770021 11.273605 10.593135 11.572495 32 H 7.344889 6.952146 5.484230 4.581056 3.628877 33 H 7.405181 7.244648 2.704385 4.915676 4.562573 34 H 3.021822 2.588137 4.470169 2.446276 2.848756 35 H 6.253547 2.678360 4.492657 6.023045 6.396034 36 H 3.736232 5.610196 3.080674 3.329115 4.064904 37 H 2.446172 6.671707 8.122822 5.281422 6.152207 38 H 4.436254 8.101814 9.417598 7.231710 8.163581 39 H 6.781618 9.949110 11.138500 9.495733 10.454182 40 H 7.123348 9.274648 8.971258 9.024807 9.977320 41 H 4.914167 7.233178 6.693590 6.572344 7.514832 42 H 5.277915 6.488179 2.223451 3.351338 3.508537 43 H 4.675472 6.978539 3.801550 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633502 6.149436 0.000000 10 N 15.709126 14.235896 13.659398 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206126 14.606442 13 C 3.609266 2.432315 1.453140 4.883702 12.305920 14 C 4.483623 2.897372 2.443701 3.775356 11.366888 15 C 4.979091 3.820502 3.322888 3.616141 10.990148 16 C 5.603401 4.325785 4.244953 4.047963 11.164846 17 C 6.213401 5.297462 5.185948 4.847234 11.416532 18 C 6.500178 5.970747 5.560331 5.113777 11.274187 19 C 5.738714 5.446314 4.776190 5.062181 11.470807 20 C 4.827307 4.349557 3.566900 4.539914 11.489789 21 C 5.803855 4.365337 3.776259 2.407746 9.942121 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185051 7.243852 7.167197 2.301982 7.770077 24 C 9.314521 7.569932 7.250276 1.377212 6.861947 25 C 10.647169 8.982329 8.575868 2.457462 5.387564 26 C 11.821604 10.041539 9.746350 3.742174 4.826969 27 C 13.057444 11.341234 10.977087 4.877123 3.506036 28 C 13.241722 11.693385 11.178230 5.071625 2.591407 29 C 12.212089 10.805463 10.180848 4.217513 3.507910 30 C 10.884266 9.434224 8.843470 2.833377 4.829401 31 C 14.601943 13.098168 12.545891 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348906 14.522738 34 H 5.891919 4.292575 4.494133 4.143771 11.261408 35 H 7.545161 7.054336 6.641087 5.534019 11.012376 36 H 6.065608 4.910971 4.057118 2.556406 9.688555 37 H 10.036435 8.012956 8.054078 3.344586 7.738187 38 H 11.858617 9.955055 9.802341 4.101969 5.627791 39 H 13.965195 12.178636 11.883586 5.842834 3.485909 40 H 12.534160 11.280837 10.550581 4.846628 3.489213 41 H 10.109405 8.807077 8.109417 2.452046 5.647630 42 H 3.933077 3.308094 2.067046 4.951131 12.110998 43 H 4.152173 2.771943 2.082400 5.052840 12.335048 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745275 4.148145 2.689212 1.559068 0.000000 16 C 5.149743 5.060940 3.900204 2.590422 1.483216 17 C 5.901263 5.761782 4.990850 3.821352 2.454761 18 C 6.482983 5.909523 5.304304 4.364450 2.818431 19 C 5.934558 4.986823 4.492690 3.866262 2.424448 20 C 4.979185 3.930342 3.169306 2.667261 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576550 22 C 6.628352 6.181035 3.869447 2.619280 2.688815 23 C 8.499574 8.397462 6.063951 4.791381 4.901579 24 C 8.811912 8.385906 6.018198 4.834594 4.749608 25 C 10.215440 9.658278 7.290319 6.184933 5.985375 26 C 11.294868 10.883308 8.485625 7.339867 7.199688 27 C 12.588263 12.073456 9.681039 8.584641 8.373847 28 C 12.909648 12.179287 9.843979 8.843320 8.524159 29 C 11.984771 11.104883 8.840730 7.917751 7.532751 30 C 10.620406 9.802192 7.516749 6.550377 6.205316 31 C 14.307136 13.514994 11.199295 10.235780 9.880955 32 H 1.080485 3.134299 4.463472 4.898274 5.531672 33 H 3.148315 1.079842 2.883101 4.049063 4.420974 34 H 5.199406 5.468767 4.173129 2.767750 2.221615 35 H 7.550245 6.961060 6.335666 5.358981 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262751 9.314582 7.004136 5.731684 5.879486 38 H 11.217455 11.002309 8.604401 7.405416 7.370690 39 H 13.435946 13.014325 10.604728 9.483075 9.309739 40 H 12.417726 11.380680 9.210508 8.390049 7.932084 41 H 9.948841 8.986731 6.786677 5.913584 5.501546 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185799 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635575 2.647831 22 C 3.126719 4.172561 4.688121 4.609440 3.885941 23 C 4.788987 5.656711 6.388802 6.668647 6.161771 24 C 4.881495 5.633270 6.062121 6.221288 5.788947 25 C 6.133649 6.713282 6.954216 7.133641 6.847718 26 C 7.192539 7.748856 8.099857 8.398745 8.144046 27 C 8.398798 8.854467 9.072058 9.367141 9.201472 28 C 8.691156 9.058948 9.053576 9.246735 9.154677 29 C 7.844296 8.196963 8.049624 8.119192 8.028285 30 C 6.538617 6.990710 6.940336 6.985967 6.796462 31 C 10.052830 10.349837 10.260937 10.456585 10.431961 32 H 5.707295 6.396442 7.105503 6.703246 5.843659 33 H 5.499245 6.099099 5.993751 4.899124 3.900054 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376972 3.700228 2.720747 37 H 5.620606 6.437067 7.257036 7.639040 7.172957 38 H 7.232985 7.853204 8.386955 8.761681 8.454705 39 H 9.252367 9.702910 9.991432 10.350710 10.192305 40 H 8.343412 8.616022 8.291115 8.269852 8.245885 41 H 5.998875 6.436901 6.242917 6.143964 5.941642 42 H 4.295639 5.226572 5.241830 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704826 4.230439 32 H 6.346466 7.349428 9.047314 9.483746 10.918718 33 H 5.014461 6.460418 8.787083 8.611534 9.788019 34 H 2.965861 3.099623 4.347835 4.738506 6.080129 35 H 4.882071 5.318204 6.780136 6.366886 7.077234 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853569 2.728393 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141513 5.894713 4.628747 3.402129 41 H 4.449035 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206920 7.346632 43 H 3.051539 4.062906 6.029330 6.066406 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254925 13.654644 12.787390 11.411862 33 H 11.073931 12.193845 12.177023 11.026336 9.779113 34 H 6.997238 8.275411 8.737825 8.029931 6.705463 35 H 8.162107 9.020690 8.931281 7.955804 6.972184 36 H 6.257557 7.314512 7.289795 6.190090 4.902503 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624320 9.729927 9.737914 8.631978 7.368872 43 H 8.451766 9.652886 9.877447 8.943522 7.634833 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464033 4.163097 0.000000 34 H 10.130256 5.620926 6.059277 0.000000 35 H 10.053596 8.144776 6.989111 4.186854 0.000000 36 H 8.603519 6.919806 4.897448 3.974545 5.127156 37 H 6.632546 9.730290 9.760056 5.053164 7.592926 38 H 4.580538 11.775566 11.293629 6.878022 8.504223 39 H 2.671745 14.059967 13.175709 9.049515 9.917640 40 H 2.673083 13.269105 11.201511 8.647815 8.139745 41 H 4.596757 10.792083 8.889409 6.311556 6.322136 42 H 11.039105 5.196736 2.577365 4.781785 6.217929 43 H 11.230184 4.791360 3.556573 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621720 2.248049 0.000000 39 H 8.318564 4.700132 2.453234 0.000000 40 H 6.499433 6.335960 4.949131 4.294179 0.000000 41 H 4.083131 4.785244 4.287364 4.948672 2.478736 42 H 2.504247 7.485123 8.874399 10.706405 8.879192 43 H 3.185299 6.905718 8.515496 10.536024 9.359226 41 42 43 41 H 0.000000 42 H 6.531307 0.000000 43 H 6.982076 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185737 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571807392 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 44. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1769 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 44. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2031 752. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 1 cycles NFock= 1 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 -0.000000858 0.000000119 -0.000000274 2 9 0.000000296 0.000001369 -0.000000279 3 9 0.000000876 -0.000000235 0.000000431 4 8 -0.000000454 -0.000000081 -0.000000103 5 1 -0.000000452 -0.000000125 -0.000000067 6 7 0.000000265 -0.000000479 0.000000157 7 7 0.000000059 -0.000000462 0.000000027 8 7 0.000000123 -0.000000597 0.000000228 9 7 -0.000000127 -0.000000091 0.000000110 10 7 -0.000000065 0.000000041 0.000000038 11 6 0.000000067 -0.000000370 0.000000118 12 6 0.000000356 -0.000000558 0.000000290 13 6 0.000000029 -0.000000667 0.000000233 14 6 -0.000000080 -0.000000232 0.000000023 15 6 0.000000260 0.000000148 -0.000000013 16 6 0.000000360 0.000000556 -0.000000003 17 6 0.000000447 0.000000902 -0.000000123 18 6 0.000000941 0.000000948 0.000000038 19 6 0.000001204 0.000000522 0.000000188 20 6 0.000000858 0.000000017 0.000000210 21 6 0.000000098 -0.000000235 0.000000019 22 6 -0.000000233 -0.000000101 -0.000000121 23 6 -0.000000884 0.000000230 -0.000000298 24 6 -0.000000481 0.000000015 -0.000000122 25 6 -0.000000416 0.000000035 -0.000000126 26 6 -0.000000831 0.000000233 -0.000000353 27 6 -0.000000742 0.000000233 -0.000000270 28 6 -0.000000242 0.000000068 -0.000000025 29 6 0.000000180 -0.000000158 0.000000133 30 6 0.000000094 -0.000000159 0.000000063 31 6 -0.000000159 -0.000000038 -0.000000212 32 1 -0.000000156 -0.000000158 -0.000000002 33 1 0.000000757 -0.000000780 0.000000419 34 1 -0.000000190 0.000000698 -0.000000228 35 1 0.000001081 0.000001174 0.000000055 36 1 0.000000287 -0.000000465 0.000000202 37 1 -0.000001162 0.000000326 -0.000000432 38 1 -0.000001134 0.000000310 -0.000000399 39 1 -0.000000986 0.000000284 -0.000000359 40 1 0.000000482 -0.000000228 0.000000195 41 1 0.000000328 -0.000000204 0.000000154 42 1 0.000000394 -0.000000847 0.000000306 43 1 -0.000000191 -0.000000957 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001369 RMS 0.000000461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000571 RMS 0.000000139 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 Trust test= 0.00D+00 RLast= 8.09D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-6.25169020D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.06265 0.93735 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 -0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 -0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 0.00000 0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 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Maximum Force 0.000001 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=-1.108791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681370 5.296134 7.291140 2 9 0 -1.137528 7.905031 3.756138 3 9 0 3.818371 9.714339 3.895166 4 8 0 3.133392 5.687220 4.876692 5 1 0 3.391145 5.429055 3.965713 6 7 0 5.358891 7.366257 0.981250 7 7 0 4.540803 5.973084 2.545043 8 7 0 5.011681 7.104855 3.122680 9 7 0 2.004546 7.550153 8.468184 10 7 0 -0.402243 9.353915 15.460034 11 6 0 4.769141 6.181535 1.262313 12 6 0 5.489056 7.920791 2.171434 13 6 0 4.924411 7.275528 4.563121 14 6 0 3.515675 7.001724 5.052188 15 6 0 2.372616 8.051834 4.905976 16 6 0 1.032755 7.532445 4.538638 17 6 0 0.076648 8.366367 4.096376 18 6 0 0.271842 9.799005 4.214817 19 6 0 1.548659 10.216416 4.189295 20 6 0 2.585992 9.405633 4.365754 21 6 0 3.013395 7.630608 6.283467 22 6 0 2.262693 6.939590 7.351494 23 6 0 1.047640 5.496001 8.873044 24 6 0 1.313246 6.747717 9.348475 25 6 0 0.937735 7.291093 10.666802 26 6 0 0.270485 6.511188 11.617382 27 6 0 -0.076376 7.036765 12.849112 28 6 0 0.242484 8.363436 13.153809 29 6 0 0.909727 9.151785 12.212988 30 6 0 1.251816 8.616341 10.983072 31 6 0 -0.114389 8.912073 14.430055 32 1 0 4.500575 5.453282 0.510670 33 1 0 5.907926 8.892239 2.387985 34 1 0 0.829460 6.475486 4.642597 35 1 0 -0.577646 10.416245 4.500415 36 1 0 3.614113 8.436799 6.691004 37 1 0 0.524773 4.685888 9.358419 38 1 0 0.017929 5.479836 11.399615 39 1 0 -0.593045 6.424984 13.579469 40 1 0 1.156603 10.180314 12.449773 41 1 0 1.768541 9.220234 10.247976 42 1 0 5.254255 8.281110 4.805017 43 1 0 5.585836 6.551665 5.046404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220036 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844446 4.941163 4.201224 0.000000 5 H 3.741585 5.165584 4.307105 0.981309 0.000000 6 N 7.591066 7.084754 4.046924 4.790249 4.065931 7 N 5.582120 6.119037 4.042490 2.738451 1.906827 8 N 5.633693 6.233323 2.971553 2.934999 2.478941 9 N 2.563294 5.674676 5.374585 4.200431 5.166619 10 N 9.356167 11.816137 12.316236 11.745318 12.724532 11 C 6.831180 6.639152 4.507392 3.997970 3.126255 12 C 6.899180 6.813453 2.996540 4.225685 3.718792 13 C 4.677329 6.147731 2.759942 2.414291 2.473311 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709544 3.696591 2.424019 2.484158 2.966558 16 C 3.605281 2.336933 3.596439 2.816347 3.211618 17 C 4.712535 1.342690 3.982211 4.138890 4.430662 18 C 5.632617 2.404963 3.561912 5.053051 5.374808 19 C 5.817923 3.570116 2.343115 4.847423 5.134546 20 C 5.124862 4.060547 1.354810 3.793060 4.076944 21 C 2.870447 4.867531 3.270153 2.402118 3.218930 22 C 1.744284 5.041841 4.697400 2.907093 3.875387 23 C 1.715803 6.063095 7.088766 4.511957 5.438602 24 C 2.544649 6.214492 6.694407 4.943119 5.918670 25 C 3.990984 7.241610 7.747596 6.396772 7.375025 26 C 4.709917 8.107062 9.081866 7.369671 8.334120 27 C 6.083627 9.195765 10.124801 8.699618 9.670739 28 C 6.771235 9.509511 10.016705 9.166796 10.146219 29 C 6.299688 8.789992 8.829657 8.412439 9.382627 30 C 4.983840 7.644836 7.617823 7.029080 7.998678 31 C 8.201456 10.770026 11.273604 10.593135 11.572495 32 H 7.344889 6.952146 5.484233 4.581055 3.628877 33 H 7.405180 7.244643 2.704382 4.915675 4.562572 34 H 3.021821 2.588137 4.470169 2.446276 2.848757 35 H 6.253546 2.678359 4.492657 6.023045 6.396035 36 H 3.736232 5.610196 3.080673 3.329115 4.064904 37 H 2.446172 6.671707 8.122822 5.281423 6.152207 38 H 4.436254 8.101815 9.417597 7.231710 8.163581 39 H 6.781618 9.949112 11.138499 9.495733 10.454182 40 H 7.123348 9.274656 8.971257 9.024807 9.977319 41 H 4.914167 7.233184 6.693590 6.572343 7.514832 42 H 5.277916 6.488179 2.223451 3.351338 3.508536 43 H 4.675473 6.978539 3.801550 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633502 6.149436 0.000000 10 N 15.709125 14.235895 13.659398 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206125 14.606441 13 C 3.609266 2.432315 1.453140 4.883702 12.305919 14 C 4.483622 2.897373 2.443701 3.775356 11.366887 15 C 4.979089 3.820504 3.322888 3.616142 10.990149 16 C 5.603399 4.325787 4.244952 4.047965 11.164849 17 C 6.213398 5.297464 5.185947 4.847236 11.416536 18 C 6.500176 5.970749 5.560331 5.113778 11.274191 19 C 5.738713 5.446316 4.776191 5.062182 11.470810 20 C 4.827306 4.349560 3.566901 4.539914 11.489790 21 C 5.803854 4.365338 3.776259 2.407746 9.942120 22 C 7.095667 5.406098 5.046495 1.298624 8.870134 23 C 9.185050 7.243853 7.167197 2.301982 7.770077 24 C 9.314520 7.569933 7.250276 1.377211 6.861947 25 C 10.647168 8.982329 8.575867 2.457462 5.387564 26 C 11.821604 10.041540 9.746350 3.742174 4.826969 27 C 13.057443 11.341234 10.977087 4.877123 3.506036 28 C 13.241721 11.693385 11.178230 5.071625 2.591407 29 C 12.212088 10.805463 10.180847 4.217513 3.507909 30 C 10.884265 9.434225 8.843469 2.833377 4.829400 31 C 14.601942 13.098168 12.545891 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348904 14.522736 34 H 5.891916 4.292576 4.494132 4.143773 11.261411 35 H 7.545158 7.054338 6.641087 5.534021 11.012382 36 H 6.065608 4.910972 4.057119 2.556406 9.688555 37 H 10.036434 8.012956 8.054078 3.344586 7.738187 38 H 11.858616 9.955056 9.802341 4.101969 5.627791 39 H 13.965194 12.178636 11.883585 5.842834 3.485909 40 H 12.534159 11.280837 10.550580 4.846628 3.489213 41 H 10.109404 8.807077 8.109416 2.452046 5.647629 42 H 3.933077 3.308094 2.067046 4.951131 12.110997 43 H 4.152173 2.771942 2.082400 5.052840 12.335046 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610770 1.516144 0.000000 15 C 4.745275 4.148143 2.689212 1.559069 0.000000 16 C 5.149742 5.060937 3.900204 2.590422 1.483216 17 C 5.901263 5.761779 4.990850 3.821352 2.454761 18 C 6.482983 5.909520 5.304304 4.364450 2.818431 19 C 5.934559 4.986821 4.492690 3.866262 2.424448 20 C 4.979186 3.930340 3.169306 2.667261 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576550 22 C 6.628352 6.181034 3.869447 2.619280 2.688815 23 C 8.499574 8.397461 6.063951 4.791382 4.901579 24 C 8.811912 8.385905 6.018198 4.834594 4.749609 25 C 10.215440 9.658277 7.290319 6.184933 5.985376 26 C 11.294867 10.883308 8.485625 7.339867 7.199688 27 C 12.588262 12.073455 9.681039 8.584641 8.373848 28 C 12.909648 12.179286 9.843978 8.843319 8.524160 29 C 11.984771 11.104882 8.840729 7.917751 7.532752 30 C 10.620406 9.802191 7.516748 6.550376 6.205317 31 C 14.307136 13.514993 11.199294 10.235780 9.880956 32 H 1.080485 3.134299 4.463472 4.898274 5.531673 33 H 3.148315 1.079842 2.883102 4.049061 4.420971 34 H 5.199405 5.468764 4.173129 2.767750 2.221615 35 H 7.550246 6.961057 6.335666 5.358981 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004136 5.731684 5.879486 38 H 11.217455 11.002309 8.604401 7.405417 7.370690 39 H 13.435945 13.014324 10.604728 9.483075 9.309740 40 H 12.417726 11.380678 9.210507 8.390048 7.932085 41 H 9.948841 8.986730 6.786676 5.913584 5.501548 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185800 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635576 2.647831 22 C 3.126720 4.172562 4.688121 4.609440 3.885940 23 C 4.788987 5.656712 6.388801 6.668647 6.161770 24 C 4.881496 5.633271 6.062122 6.221289 5.788947 25 C 6.133651 6.713284 6.954218 7.133642 6.847718 26 C 7.192540 7.748857 8.099858 8.398745 8.144046 27 C 8.398800 8.854470 9.072059 9.367142 9.201472 28 C 8.691159 9.058951 9.053579 9.246737 9.154677 29 C 7.844300 8.196968 8.049629 8.119195 8.028286 30 C 6.538620 6.990715 6.940340 6.985969 6.796463 31 C 10.052833 10.349841 10.260941 10.456587 10.431962 32 H 5.707295 6.396443 7.105505 6.703248 5.843661 33 H 5.499240 6.099094 5.993746 4.899120 3.900050 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376972 3.700228 2.720746 37 H 5.620606 6.437067 7.257036 7.639039 7.172957 38 H 7.232985 7.853204 8.386955 8.761680 8.454705 39 H 9.252368 9.702912 9.991433 10.350711 10.192305 40 H 8.343416 8.616028 8.291121 8.269855 8.245887 41 H 5.998879 6.436907 6.242923 6.143968 5.941644 42 H 4.295639 5.226572 5.241830 4.225631 2.928674 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704826 4.230439 32 H 6.346466 7.349428 9.047314 9.483746 10.918718 33 H 5.014459 6.460417 8.787082 8.611533 9.788018 34 H 2.965861 3.099624 4.347836 4.738507 6.080131 35 H 4.882072 5.318205 6.780136 6.366887 7.077237 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853569 2.728393 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141513 5.894714 4.628747 3.402129 41 H 4.449035 3.719561 4.034854 2.670156 2.141784 42 H 2.762321 4.151345 6.480840 6.206920 7.346632 43 H 3.051539 4.062906 6.029330 6.066406 7.330789 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254925 13.654644 12.787391 11.411862 33 H 11.073930 12.193844 12.177021 11.026334 9.779111 34 H 6.997239 8.275413 8.737828 8.029934 6.705466 35 H 8.162108 9.020692 8.931286 7.955810 6.972190 36 H 6.257557 7.314512 7.289795 6.190089 4.902502 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624320 9.729926 9.737913 8.631977 7.368871 43 H 8.451765 9.652886 9.877446 8.943519 7.634831 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464032 4.163096 0.000000 34 H 10.130259 5.620925 6.059273 0.000000 35 H 10.053601 8.144777 6.989106 4.186854 0.000000 36 H 8.603518 6.919806 4.897447 3.974545 5.127156 37 H 6.632546 9.730290 9.760055 5.053164 7.592925 38 H 4.580538 11.775565 11.293629 6.878023 8.504223 39 H 2.671745 14.059967 13.175708 9.049517 9.917642 40 H 2.673083 13.269105 11.201509 8.647819 8.139753 41 H 4.596757 10.792083 8.889407 6.311560 6.322143 42 H 11.039104 5.196736 2.577365 4.781785 6.217929 43 H 11.230182 4.791359 3.556575 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621720 2.248049 0.000000 39 H 8.318564 4.700132 2.453234 0.000000 40 H 6.499432 6.335960 4.949131 4.294179 0.000000 41 H 4.083130 4.785244 4.287364 4.948672 2.478736 42 H 2.504247 7.485124 8.874399 10.706405 8.879190 43 H 3.185299 6.905718 8.515497 10.536024 9.359223 41 42 43 41 H 0.000000 42 H 6.531306 0.000000 43 H 6.982073 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185736 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571448665 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1221 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2499 847. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 1 cycles NFock= 1 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 -0.000000752 0.000000118 -0.000000252 2 9 0.000000381 0.000001442 -0.000000161 3 9 0.000000980 -0.000000291 0.000000250 4 8 -0.000000466 -0.000000154 -0.000000091 5 1 -0.000000513 -0.000000092 -0.000000118 6 7 0.000000543 -0.000000507 0.000000276 7 7 -0.000000466 -0.000000274 0.000000005 8 7 0.000000170 -0.000000583 0.000000182 9 7 -0.000000189 -0.000000090 -0.000000093 10 7 -0.000000180 0.000000028 -0.000000111 11 6 -0.000000115 -0.000000242 0.000000033 12 6 0.000000674 -0.000000770 0.000000310 13 6 0.000000119 -0.000000711 0.000000184 14 6 -0.000000030 -0.000000324 0.000000044 15 6 0.000000379 0.000000135 0.000000105 16 6 0.000000073 0.000000619 -0.000000168 17 6 0.000000476 0.000001027 -0.000000115 18 6 0.000000999 0.000000860 0.000000121 19 6 0.000001048 0.000000444 0.000000205 20 6 0.000000769 0.000000173 0.000000218 21 6 0.000000062 -0.000000227 0.000000088 22 6 -0.000000246 -0.000000064 -0.000000013 23 6 -0.000000825 0.000000157 -0.000000279 24 6 -0.000000473 0.000000059 -0.000000158 25 6 -0.000000383 0.000000042 -0.000000117 26 6 -0.000000667 0.000000144 -0.000000222 27 6 -0.000000634 0.000000116 -0.000000221 28 6 -0.000000246 0.000000013 -0.000000130 29 6 0.000000041 -0.000000044 -0.000000011 30 6 -0.000000029 -0.000000077 0.000000002 31 6 -0.000000146 0.000000070 0.000000082 32 1 -0.000000230 -0.000000142 -0.000000027 33 1 0.000000853 -0.000000841 0.000000443 34 1 -0.000000186 0.000000640 -0.000000205 35 1 0.000001164 0.000001145 0.000000066 36 1 0.000000312 -0.000000468 0.000000191 37 1 -0.000001167 0.000000301 -0.000000408 38 1 -0.000001035 0.000000265 -0.000000366 39 1 -0.000000914 0.000000267 -0.000000323 40 1 0.000000382 -0.000000188 0.000000164 41 1 0.000000255 -0.000000188 0.000000119 42 1 0.000000406 -0.000000819 0.000000329 43 1 -0.000000197 -0.000000969 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001442 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000478 RMS 0.000000122 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= -1.18D-11 DEPred=-1.11D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 9.05D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-4.35062273D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59180 0.40820 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 3.29622 -0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 0.00000 -0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 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-0.00000 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 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 0.000016 0.000004 NO Predicted change in Energy=-2.976212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681392 5.296125 7.291148 2 9 0 -1.137533 7.905027 3.756169 3 9 0 3.818367 9.714333 3.895157 4 8 0 3.133398 5.687216 4.876692 5 1 0 3.391139 5.429056 3.965708 6 7 0 5.358893 7.366263 0.981244 7 7 0 4.540781 5.973097 2.545029 8 7 0 5.011676 7.104858 3.122672 9 7 0 2.004555 7.550149 8.468185 10 7 0 -0.402274 9.353928 15.460017 11 6 0 4.769124 6.181549 1.262301 12 6 0 5.489066 7.920790 2.171430 13 6 0 4.924413 7.275527 4.563114 14 6 0 3.515680 7.001720 5.052187 15 6 0 2.372619 8.051830 4.905981 16 6 0 1.032757 7.532440 4.538652 17 6 0 0.076646 8.366363 4.096398 18 6 0 0.271840 9.799000 4.214838 19 6 0 1.548658 10.216411 4.189306 20 6 0 2.585992 9.405628 4.365757 21 6 0 3.013406 7.630603 6.283468 22 6 0 2.262707 6.939584 7.351497 23 6 0 1.047660 5.495994 8.873051 24 6 0 1.313257 6.747713 9.348478 25 6 0 0.937739 7.291092 10.666802 26 6 0 0.270475 6.511193 11.617376 27 6 0 -0.076393 7.036773 12.849102 28 6 0 0.242472 8.363443 13.153801 29 6 0 0.909728 9.151786 12.212985 30 6 0 1.251826 8.616339 10.983073 31 6 0 -0.114411 8.912083 14.430043 32 1 0 4.500546 5.453304 0.510655 33 1 0 5.907953 8.892230 2.387985 34 1 0 0.829463 6.475481 4.642611 35 1 0 -0.577645 10.416240 4.500443 36 1 0 3.614124 8.436794 6.691004 37 1 0 0.524797 4.685880 9.358427 38 1 0 0.017914 5.479842 11.399607 39 1 0 -0.593074 6.424997 13.579454 40 1 0 1.156608 10.180314 12.449771 41 1 0 1.768560 9.220228 10.247981 42 1 0 5.254257 8.281108 4.805011 43 1 0 5.585841 6.551663 5.046392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220037 0.000000 3 F 5.968247 5.277675 0.000000 4 O 2.844446 4.941165 4.201222 0.000000 5 H 3.741585 5.165578 4.307099 0.981309 0.000000 6 N 7.591073 7.084774 4.046918 4.790256 4.065939 7 N 5.582118 6.119025 4.042471 2.738450 1.906826 8 N 5.633694 6.233327 2.971545 2.935000 2.478944 9 N 2.563294 5.674659 5.374587 4.200432 5.166619 10 N 9.356166 11.816090 12.316236 11.745320 12.724533 11 C 6.831183 6.639152 4.507375 3.997973 3.126260 12 C 6.899185 6.813476 2.996543 4.225691 3.718799 13 C 4.677327 6.147733 2.759942 2.414291 2.473313 14 C 3.359555 4.914063 2.964558 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484159 2.966553 16 C 3.605284 2.336933 3.596438 2.816348 3.211612 17 C 4.712537 1.342690 3.982210 4.138891 4.430656 18 C 5.632620 2.404963 3.561912 5.053052 5.374802 19 C 5.817926 3.570116 2.343115 4.847423 5.134540 20 C 5.124864 4.060547 1.354810 3.793060 4.076938 21 C 2.870447 4.867529 3.270156 2.402118 3.218929 22 C 1.744284 5.041834 4.697403 2.907094 3.875387 23 C 1.715803 6.063084 7.088768 4.511957 5.438602 24 C 2.544649 6.214473 6.694409 4.943120 5.918670 25 C 3.990984 7.241583 7.747598 6.396773 7.375026 26 C 4.709917 8.107024 9.081866 7.369673 8.334121 27 C 6.083627 9.195723 10.124802 8.699620 9.670740 28 C 6.771235 9.509471 10.016707 9.166798 10.146220 29 C 6.299688 8.789962 8.829660 8.412440 9.382627 30 C 4.983840 7.644812 7.617826 7.029081 7.998678 31 C 8.201456 10.769983 11.273604 10.593137 11.572496 32 H 7.344891 6.952139 5.484213 4.581057 3.628879 33 H 7.405187 7.244678 2.704402 4.915683 4.562580 34 H 3.021823 2.588137 4.470168 2.446278 2.848752 35 H 6.253548 2.678360 4.492657 6.023045 6.396029 36 H 3.736231 5.610194 3.080679 3.329115 4.064904 37 H 2.446171 6.671697 8.122824 5.281423 6.152207 38 H 4.436254 8.101773 9.417597 7.231713 8.163582 39 H 6.781618 9.949064 11.138499 9.495735 10.454184 40 H 7.123348 9.274629 8.971261 9.024808 9.977319 41 H 4.914167 7.233170 6.693595 6.572344 7.514831 42 H 5.277913 6.488181 2.223454 3.351337 3.508539 43 H 4.675470 6.978540 3.801551 2.605867 2.691625 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206077 6.633499 6.149437 0.000000 10 N 15.709129 14.235895 13.659402 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206130 14.606448 13 C 3.609266 2.432316 1.453140 4.883704 12.305927 14 C 4.483627 2.897367 2.443701 3.775356 11.366889 15 C 4.979096 3.820491 3.322886 3.616138 10.990140 16 C 5.603412 4.325773 4.244953 4.047955 11.164827 17 C 6.213415 5.297449 5.185949 4.847222 11.416501 18 C 6.500189 5.970733 5.560330 5.113765 11.274155 19 C 5.738720 5.446298 4.776188 5.062174 11.470786 20 C 4.827310 4.349542 3.566896 4.539911 11.489779 21 C 5.803858 4.365332 3.776258 2.407746 9.942121 22 C 7.095672 5.406094 5.046495 1.298624 8.870134 23 C 9.185057 7.243851 7.167199 2.301982 7.770077 24 C 9.314526 7.569931 7.250277 1.377212 6.861947 25 C 10.647173 8.982327 8.575870 2.457462 5.387564 26 C 11.821609 10.041540 9.746354 3.742174 4.826969 27 C 13.057449 11.341235 10.977091 4.877123 3.506036 28 C 13.241725 11.693385 11.178233 5.071625 2.591407 29 C 12.212091 10.805460 10.180849 4.217513 3.507909 30 C 10.884268 9.434222 8.843470 2.833377 4.829400 31 C 14.601946 13.098168 12.545895 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599362 16.209131 33 H 2.146849 3.227252 2.130205 7.348914 14.522746 34 H 5.891931 4.292566 4.494135 4.143763 11.261390 35 H 7.545172 7.054321 6.641086 5.534005 11.012335 36 H 6.065610 4.910967 4.057117 2.556408 9.688559 37 H 10.036441 8.012955 8.054079 3.344586 7.738187 38 H 11.858623 9.955058 9.802347 4.101969 5.627791 39 H 13.965200 12.178638 11.883591 5.842835 3.485909 40 H 12.534162 11.280834 10.550581 4.846628 3.489213 41 H 10.109406 8.807072 8.109415 2.452046 5.647630 42 H 3.933077 3.308093 2.067045 4.951132 12.111005 43 H 4.152170 2.771949 2.082400 5.052846 12.335064 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075173 3.610776 1.516144 0.000000 15 C 4.745270 4.148154 2.689211 1.559068 0.000000 16 C 5.149740 5.060953 3.900204 2.590422 1.483216 17 C 5.901260 5.761799 4.990851 3.821353 2.454761 18 C 6.482977 5.909538 5.304304 4.364450 2.818431 19 C 5.934549 4.986835 4.492689 3.866261 2.424448 20 C 4.979175 3.930350 3.169305 2.667261 1.473139 21 C 5.513114 4.808530 2.595698 1.470995 1.576550 22 C 6.628352 6.181040 3.869447 2.619280 2.688814 23 C 8.499576 8.397467 6.063952 4.791381 4.901577 24 C 8.811913 8.385911 6.018201 4.834594 4.749605 25 C 10.215441 9.658283 7.290323 6.184934 5.985370 26 C 11.294869 10.883315 8.485632 7.339869 7.199680 27 C 12.588264 12.073463 9.681047 8.584643 8.373838 28 C 12.909648 12.179292 9.843985 8.843321 8.524152 29 C 11.984770 11.104887 8.840733 7.917752 7.532746 30 C 10.620405 9.802196 7.516751 6.550377 6.205312 31 C 14.307136 13.514999 11.199301 10.235781 9.880947 32 H 1.080485 3.134299 4.463472 4.898272 5.531664 33 H 3.148315 1.079842 2.883100 4.049070 4.420991 34 H 5.199406 5.468781 4.173130 2.767751 2.221615 35 H 7.550239 6.961075 6.335665 5.358981 3.802493 36 H 5.990907 4.920185 2.755597 2.180562 2.208130 37 H 9.262753 9.314587 7.004136 5.731684 5.879485 38 H 11.217458 11.002317 8.604409 7.405418 7.370681 39 H 13.435948 13.014332 10.604737 9.483077 9.309729 40 H 12.417724 11.380683 9.210510 8.390049 7.932080 41 H 9.948839 8.986733 6.786676 5.913584 5.501545 42 H 4.146601 2.668467 1.085590 2.172690 2.892508 43 H 3.888876 3.185794 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641399 3.734859 4.061693 3.635575 2.647832 22 C 3.126716 4.172557 4.688116 4.609437 3.885940 23 C 4.788982 5.656704 6.388795 6.668643 6.161770 24 C 4.881486 5.633257 6.062108 6.221281 5.788944 25 C 6.133637 6.713263 6.954197 7.133629 6.847713 26 C 7.192521 7.748828 8.099829 8.398727 8.144038 27 C 8.398778 8.854437 9.072027 9.367121 9.201463 28 C 8.691140 9.058921 9.053548 9.246717 9.154669 29 C 7.844285 8.196945 8.049605 8.119180 8.028280 30 C 6.538608 6.990696 6.940321 6.985958 6.796459 31 C 10.052812 10.349808 10.260907 10.456565 10.431952 32 H 5.707287 6.396433 7.105491 6.703232 5.843646 33 H 5.499267 6.099127 5.993779 4.899150 3.900075 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387561 4.376970 3.700227 2.720748 37 H 5.620602 6.437060 7.257031 7.639037 7.172957 38 H 7.232964 7.853172 8.386925 8.761661 8.454695 39 H 9.252344 9.702875 9.991397 10.350687 10.192294 40 H 8.343404 8.616007 8.291099 8.269842 8.245882 41 H 5.998873 6.436896 6.242912 6.143963 5.941643 42 H 4.295640 5.226573 5.241830 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346463 7.349427 9.047315 9.483745 10.918717 33 H 5.014469 6.460426 8.787090 8.611541 9.788027 34 H 2.965860 3.099620 4.347830 4.738497 6.080116 35 H 4.882068 5.318199 6.780128 6.366870 7.077211 36 H 1.084846 2.122314 4.471731 3.899891 4.927741 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141513 5.894714 4.628747 3.402129 41 H 4.449034 3.719561 4.034854 2.670156 2.141784 42 H 2.762319 4.151343 6.480839 6.206921 7.346635 43 H 3.051539 4.062907 6.029332 6.066412 7.330799 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931969 13.254924 13.654642 12.787387 11.411859 33 H 11.073940 12.193855 12.177031 11.026343 9.779120 34 H 6.997219 8.275392 8.737809 8.029920 6.705455 35 H 8.162072 9.020651 8.931246 7.955779 6.972166 36 H 6.257561 7.314516 7.289799 6.190092 4.902504 37 H 2.915355 4.251228 5.292356 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624325 9.729933 9.737919 8.631980 7.368873 43 H 8.451779 9.652901 9.877460 8.943530 7.634838 31 32 33 34 35 31 C 0.000000 32 H 15.066862 0.000000 33 H 13.464042 4.163097 0.000000 34 H 10.130239 5.620922 6.059297 0.000000 35 H 10.053557 8.144764 6.989139 4.186854 0.000000 36 H 8.603522 6.919803 4.897453 3.974544 5.127152 37 H 6.632546 9.730293 9.760063 5.053159 7.592919 38 H 4.580538 11.775567 11.293639 6.878001 8.504185 39 H 2.671744 14.059967 13.175719 9.049493 9.917595 40 H 2.673083 13.269101 11.201517 8.647806 8.139724 41 H 4.596757 10.792079 8.889414 6.311554 6.322129 42 H 11.039110 5.196735 2.577364 4.781786 6.217928 43 H 11.230198 4.791364 3.556564 4.774095 7.295312 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621725 2.248048 0.000000 39 H 8.318569 4.700131 2.453234 0.000000 40 H 6.499434 6.335960 4.949131 4.294179 0.000000 41 H 4.083131 4.785245 4.287364 4.948671 2.478736 42 H 2.504245 7.485123 8.874406 10.706413 8.879193 43 H 3.185300 6.905719 8.515512 10.536042 9.359232 41 42 43 41 H 0.000000 42 H 6.531305 0.000000 43 H 6.982077 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185744 0.0636832 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3576209732 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000028 -0.000019 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 42. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2769 1327. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3286 1791. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000793 0.000000128 -0.000000282 2 9 0.000000341 0.000001419 -0.000000295 3 9 0.000000909 -0.000000266 0.000000392 4 8 -0.000000554 -0.000000078 -0.000000024 5 1 -0.000000423 -0.000000141 -0.000000169 6 7 0.000000308 -0.000000423 0.000000278 7 7 -0.000000009 -0.000000460 0.000000026 8 7 0.000000219 -0.000000543 0.000000185 9 7 -0.000000141 -0.000000091 0.000000009 10 7 -0.000000064 0.000000051 0.000000079 11 6 0.000000047 -0.000000389 0.000000098 12 6 0.000000371 -0.000000585 0.000000255 13 6 0.000000025 -0.000000692 0.000000161 14 6 -0.000000071 -0.000000207 0.000000052 15 6 0.000000282 0.000000112 -0.000000011 16 6 0.000000234 0.000000585 -0.000000020 17 6 0.000000495 0.000000915 -0.000000065 18 6 0.000000905 0.000000898 -0.000000013 19 6 0.000001178 0.000000450 0.000000210 20 6 0.000000867 0.000000096 0.000000272 21 6 0.000000105 -0.000000234 0.000000121 22 6 -0.000000300 -0.000000069 -0.000000088 23 6 -0.000000917 0.000000193 -0.000000314 24 6 -0.000000441 0.000000027 -0.000000138 25 6 -0.000000440 0.000000033 -0.000000147 26 6 -0.000000731 0.000000163 -0.000000194 27 6 -0.000000603 0.000000203 -0.000000252 28 6 -0.000000232 0.000000069 -0.000000033 29 6 0.000000034 -0.000000169 0.000000049 30 6 -0.000000034 -0.000000003 0.000000035 31 6 -0.000000169 -0.000000050 -0.000000249 32 1 -0.000000165 -0.000000168 -0.000000024 33 1 0.000000762 -0.000000824 0.000000405 34 1 -0.000000185 0.000000713 -0.000000228 35 1 0.000001109 0.000001176 0.000000048 36 1 0.000000293 -0.000000487 0.000000192 37 1 -0.000001151 0.000000323 -0.000000419 38 1 -0.000001040 0.000000279 -0.000000364 39 1 -0.000000892 0.000000254 -0.000000333 40 1 0.000000418 -0.000000199 0.000000160 41 1 0.000000255 -0.000000192 0.000000128 42 1 0.000000416 -0.000000854 0.000000316 43 1 -0.000000216 -0.000000962 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001419 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000077 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= 4.18D-11 DEPred=-2.98D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.39705106D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89017 0.10983 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 -0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 -0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-5.172480D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681349 5.296139 7.291133 2 9 0 -1.137520 7.905068 3.756120 3 9 0 3.818394 9.714339 3.895182 4 8 0 3.133374 5.687221 4.876689 5 1 0 3.391133 5.429053 3.965712 6 7 0 5.358887 7.366247 0.981255 7 7 0 4.540808 5.973069 2.545046 8 7 0 5.011682 7.104840 3.122684 9 7 0 2.004540 7.550152 8.468183 10 7 0 -0.402238 9.353907 15.460039 11 6 0 4.769143 6.181522 1.262317 12 6 0 5.489052 7.920780 2.171439 13 6 0 4.924409 7.275513 4.563126 14 6 0 3.515669 7.001721 5.052188 15 6 0 2.372618 8.051843 4.905977 16 6 0 1.032756 7.532464 4.538633 17 6 0 0.076658 8.366395 4.096365 18 6 0 0.271862 9.799030 4.214806 19 6 0 1.548683 10.216432 4.189293 20 6 0 2.586008 9.405641 4.365759 21 6 0 3.013392 7.630606 6.283467 22 6 0 2.262682 6.939591 7.351491 23 6 0 1.047623 5.496005 8.873038 24 6 0 1.313238 6.747718 9.348473 25 6 0 0.937732 7.291091 10.666803 26 6 0 0.270545 6.511164 11.617408 27 6 0 -0.076315 7.036739 12.849139 28 6 0 0.242485 8.363431 13.153812 29 6 0 0.909667 9.151801 12.212966 30 6 0 1.251755 8.616359 10.983049 31 6 0 -0.114386 8.912066 14.430060 32 1 0 4.500578 5.453269 0.510673 33 1 0 5.907919 8.892229 2.387989 34 1 0 0.829451 6.475507 4.642591 35 1 0 -0.577623 10.416277 4.500397 36 1 0 3.614116 8.436790 6.691008 37 1 0 0.524747 4.685896 9.358409 38 1 0 0.018041 5.479794 11.399662 39 1 0 -0.592934 6.424942 13.579517 40 1 0 1.156498 10.180344 12.449733 41 1 0 1.768434 9.220268 10.247934 42 1 0 5.254262 8.281091 4.805025 43 1 0 5.585825 6.551643 5.046410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220043 0.000000 3 F 5.968243 5.277677 0.000000 4 O 2.844444 4.941159 4.201224 0.000000 5 H 3.741584 5.165586 4.307110 0.981310 0.000000 6 N 7.591060 7.084737 4.046927 4.790244 4.065927 7 N 5.582121 6.119046 4.042505 2.738454 1.906828 8 N 5.633691 6.233321 2.971560 2.934999 2.478939 9 N 2.563294 5.674685 5.374580 4.200430 5.166619 10 N 9.356166 11.816154 12.316232 11.745316 12.724531 11 C 6.831178 6.639151 4.507404 3.997969 3.126254 12 C 6.899174 6.813436 2.996538 4.225681 3.718787 13 C 4.677326 6.147729 2.759943 2.414291 2.473308 14 C 3.359555 4.914061 2.964558 1.380167 1.915522 15 C 3.709545 3.696591 2.424019 2.484159 2.966563 16 C 3.605285 2.336933 3.596441 2.816346 3.211623 17 C 4.712542 1.342690 3.982212 4.138888 4.430665 18 C 5.632625 2.404962 3.561912 5.053050 5.374811 19 C 5.817929 3.570116 2.343114 4.847423 5.134550 20 C 5.124863 4.060547 1.354810 3.793060 4.076949 21 C 2.870447 4.867533 3.270149 2.402117 3.218930 22 C 1.744284 5.041847 4.697397 2.907092 3.875387 23 C 1.715803 6.063109 7.088764 4.511955 5.438600 24 C 2.544649 6.214507 6.694403 4.943117 5.918669 25 C 3.990984 7.241628 7.747593 6.396770 7.375024 26 C 4.709917 8.107125 9.081869 7.369666 8.334116 27 C 6.083626 9.195822 10.124803 8.699613 9.670735 28 C 6.771235 9.509529 10.016702 9.166794 10.146218 29 C 6.299687 8.789970 8.829647 8.412440 9.382629 30 C 4.983840 7.644807 7.617812 7.029081 7.998680 31 C 8.201456 10.770044 11.273600 10.593134 11.572494 32 H 7.344888 6.952150 5.484249 4.581056 3.628877 33 H 7.405172 7.244618 2.704369 4.915669 4.562566 34 H 3.021823 2.588137 4.470171 2.446274 2.848762 35 H 6.253557 2.678359 4.492657 6.023045 6.396039 36 H 3.736232 5.610199 3.080666 3.329114 4.064904 37 H 2.446172 6.671720 8.122820 5.281421 6.152205 38 H 4.436253 8.101914 9.417605 7.231702 8.163574 39 H 6.781617 9.949195 11.138505 9.495727 10.454177 40 H 7.123348 9.274605 8.971243 9.024810 9.977323 41 H 4.914168 7.233117 6.693572 6.572348 7.514837 42 H 5.277914 6.488179 2.223450 3.351338 3.508534 43 H 4.675468 6.978537 3.801551 2.605868 2.691614 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206069 6.633505 6.149436 0.000000 10 N 15.709123 14.235898 13.659398 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439641 12 C 1.319465 2.198256 1.341084 7.206120 14.606438 13 C 3.609266 2.432315 1.453140 4.883701 12.305918 14 C 4.483618 2.897377 2.443701 3.775355 11.366887 15 C 4.979085 3.820516 3.322891 3.616143 10.990151 16 C 5.603390 4.325798 4.244953 4.047968 11.164854 17 C 6.213385 5.297474 5.185946 4.847245 11.416550 18 C 6.500162 5.970760 5.560331 5.113790 11.274210 19 C 5.738703 5.446328 4.776193 5.062189 11.470822 20 C 4.827303 4.349573 3.566905 4.539915 11.489793 21 C 5.803851 4.365343 3.776260 2.407746 9.942121 22 C 7.095663 5.406101 5.046495 1.298624 8.870134 23 C 9.185045 7.243853 7.167195 2.301982 7.770076 24 C 9.314516 7.569934 7.250274 1.377211 6.861947 25 C 10.647164 8.982331 8.575866 2.457462 5.387564 26 C 11.821597 10.041536 9.746341 3.742173 4.826969 27 C 13.057437 11.341232 10.977079 4.877122 3.506037 28 C 13.241718 11.693388 11.178230 5.071625 2.591408 29 C 12.212088 10.805470 10.180854 4.217514 3.507909 30 C 10.884264 9.434232 8.843476 2.833378 4.829400 31 C 14.601939 13.098171 12.545891 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599366 16.209137 33 H 2.146849 3.227253 2.130206 7.348898 14.522731 34 H 5.891909 4.292588 4.494133 4.143772 11.261413 35 H 7.545144 7.054348 6.641087 5.534037 11.012409 36 H 6.065606 4.910975 4.057119 2.556406 9.688555 37 H 10.036429 8.012956 8.054076 3.344586 7.738186 38 H 11.858607 9.955047 9.802326 4.101967 5.627792 39 H 13.965187 12.178630 11.883574 5.842833 3.485910 40 H 12.534161 11.280848 10.550592 4.846630 3.489212 41 H 10.109406 8.807090 8.109431 2.452049 5.647629 42 H 3.933078 3.308094 2.067046 4.951131 12.110997 43 H 4.152176 2.771936 2.082400 5.052837 12.335042 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075175 3.610765 1.516144 0.000000 15 C 4.745281 4.148136 2.689214 1.559070 0.000000 16 C 5.149746 5.060926 3.900204 2.590422 1.483215 17 C 5.901263 5.761764 4.990849 3.821352 2.454761 18 C 6.482984 5.909504 5.304305 4.364451 2.818432 19 C 5.934564 4.986808 4.492692 3.866263 2.424449 20 C 4.979194 3.930333 3.169308 2.667261 1.473139 21 C 5.513116 4.808520 2.595698 1.470995 1.576550 22 C 6.628352 6.181030 3.869446 2.619280 2.688815 23 C 8.499572 8.397455 6.063948 4.791380 4.901581 24 C 8.811912 8.385900 6.018196 4.834593 4.749611 25 C 10.215440 9.658272 7.290316 6.184932 5.985378 26 C 11.294865 10.883298 8.485611 7.339863 7.199702 27 C 12.588260 12.073446 9.681026 8.584638 8.373860 28 C 12.909648 12.179282 9.843976 8.843319 8.524162 29 C 11.984774 11.104883 8.840739 7.917753 7.532743 30 C 10.620409 9.802193 7.516759 6.550379 6.205306 31 C 14.307137 13.514990 11.199293 10.235780 9.880958 32 H 1.080485 3.134299 4.463471 4.898276 5.531681 33 H 3.148314 1.079842 2.883103 4.049054 4.420958 34 H 5.199409 5.468756 4.173129 2.767750 2.221615 35 H 7.550246 6.961041 6.335668 5.358984 3.802495 36 H 5.990911 4.920178 2.755597 2.180561 2.208129 37 H 9.262748 9.314576 7.004133 5.731683 5.879488 38 H 11.217449 11.002294 8.604376 7.405409 7.370713 39 H 13.435942 13.014312 10.604709 9.483070 9.309758 40 H 12.417731 11.380684 9.210525 8.390053 7.932069 41 H 9.948846 8.986737 6.786700 5.913590 5.501524 42 H 4.146602 2.668468 1.085590 2.172690 2.892510 43 H 3.888871 3.185806 1.093172 2.118526 3.548947 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450716 0.000000 19 C 2.755341 2.366037 1.343558 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734864 4.061700 3.635579 2.647830 22 C 3.126722 4.172567 4.688129 4.609445 3.885941 23 C 4.788993 5.656724 6.388815 6.668656 6.161773 24 C 4.881502 5.633284 6.062138 6.221299 5.788950 25 C 6.133658 6.713299 6.954237 7.133654 6.847721 26 C 7.192571 7.748908 8.099913 8.398783 8.144064 27 C 8.398827 8.854515 9.072110 9.367177 9.201488 28 C 8.691165 9.058966 9.053598 9.246750 9.154681 29 C 7.844283 8.196950 8.049613 8.119182 8.028275 30 C 6.538600 6.990691 6.940318 6.985952 6.796449 31 C 10.052838 10.349856 10.260961 10.456600 10.431965 32 H 5.707303 6.396449 7.105510 6.703256 5.843672 33 H 5.499223 6.099070 5.993721 4.899097 3.900033 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387566 4.376978 3.700232 2.720746 37 H 5.620611 6.437078 7.257048 7.639047 7.172959 38 H 7.233037 7.853283 8.387037 8.761737 8.454733 39 H 9.252408 9.702977 9.991504 10.350760 10.192329 40 H 8.343385 8.615987 8.291079 8.269823 8.245865 41 H 5.998835 6.436848 6.242863 6.143922 5.941614 42 H 4.295640 5.226572 5.241832 4.225634 2.928676 43 H 4.685114 5.877656 6.282937 5.519407 4.196128 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101417 4.727601 3.027535 2.508233 1.398955 27 C 7.280592 5.975322 4.409816 3.777439 2.419830 28 C 7.444233 6.306778 5.214921 4.270555 2.796157 29 C 6.472916 5.509851 4.953685 3.761356 2.419431 30 C 5.114797 4.125741 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704826 4.230439 32 H 6.346469 7.349430 9.047313 9.483747 10.918719 33 H 5.014452 6.460410 8.787075 8.611525 9.788011 34 H 2.965860 3.099623 4.347839 4.738510 6.080134 35 H 4.882078 5.318216 6.780155 6.366909 7.077263 36 H 1.084846 2.122314 4.471729 3.899888 4.927738 37 H 4.931525 3.482425 1.079472 2.207471 2.944400 38 H 6.306629 4.853567 2.728393 2.737250 2.159562 39 H 8.227488 6.870787 5.070038 4.651817 3.402507 40 H 6.926186 6.141514 5.894712 4.628747 3.402129 41 H 4.449039 3.719563 4.034853 2.670157 2.141784 42 H 2.762322 4.151345 6.480837 6.206918 7.346630 43 H 3.051538 4.062903 6.029323 6.066399 7.330783 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254926 13.654646 12.787393 11.411864 33 H 11.073917 12.193832 12.177016 11.026335 9.779112 34 H 6.997265 8.275434 8.737829 8.029916 6.705445 35 H 8.162178 9.020758 8.931313 7.955794 6.972167 36 H 6.257549 7.314506 7.289795 6.190097 4.902511 37 H 2.915356 4.251228 5.292355 5.314223 4.314689 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624306 9.729914 9.737913 8.631989 7.368884 43 H 8.451738 9.652861 9.877441 8.943534 7.634848 31 32 33 34 35 31 C 0.000000 32 H 15.066868 0.000000 33 H 13.464027 4.163096 0.000000 34 H 10.130261 5.620934 6.059259 0.000000 35 H 10.053629 8.144782 6.989081 4.186854 0.000000 36 H 8.603519 6.919809 4.897441 3.974544 5.127165 37 H 6.632545 9.730289 9.760048 5.053166 7.592942 38 H 4.580539 11.775565 11.293610 6.878069 8.504325 39 H 2.671745 14.059967 13.175693 9.049551 9.917732 40 H 2.673083 13.269109 11.201514 8.647788 8.139704 41 H 4.596757 10.792087 8.889414 6.311519 6.322073 42 H 11.039104 5.196736 2.577366 4.781785 6.217934 43 H 11.230178 4.791356 3.556584 4.774093 7.295315 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621707 2.248053 0.000000 39 H 8.318555 4.700132 2.453234 0.000000 40 H 6.499444 6.335957 4.949131 4.294179 0.000000 41 H 4.083148 4.785242 4.287364 4.948672 2.478735 42 H 2.504247 7.485122 8.874374 10.706386 8.879211 43 H 3.185298 6.905712 8.515451 10.535988 9.359252 41 42 43 41 H 0.000000 42 H 6.531333 0.000000 43 H 6.982112 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185732 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3567960795 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000082 0.000060 -0.000040 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2683. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2683. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2347 1827. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000840 0.000000073 -0.000000155 2 9 0.000000348 0.000001385 -0.000000237 3 9 0.000000989 -0.000000318 0.000000356 4 8 -0.000000299 -0.000000243 -0.000000515 5 1 -0.000000604 -0.000000099 0.000000121 6 7 0.000000545 -0.000000553 0.000000138 7 7 -0.000000234 -0.000000267 -0.000000020 8 7 0.000000055 -0.000000558 0.000000314 9 7 -0.000000076 -0.000000126 -0.000000010 10 7 -0.000000130 -0.000000000 -0.000000002 11 6 -0.000000134 -0.000000446 0.000000132 12 6 0.000000461 -0.000000642 0.000000365 13 6 0.000000122 -0.000000687 0.000000170 14 6 -0.000000135 -0.000000068 0.000000125 15 6 0.000000412 0.000000090 0.000000012 16 6 0.000000203 0.000000691 -0.000000102 17 6 0.000000457 0.000000766 -0.000000098 18 6 0.000001061 0.000001080 0.000000133 19 6 0.000001158 0.000000516 0.000000205 20 6 0.000000730 0.000000006 0.000000097 21 6 0.000000028 -0.000000204 0.000000044 22 6 -0.000000150 -0.000000028 -0.000000070 23 6 -0.000000788 0.000000199 -0.000000327 24 6 -0.000000580 0.000000029 -0.000000110 25 6 -0.000000366 0.000000061 -0.000000113 26 6 -0.000000724 0.000000197 -0.000000404 27 6 -0.000000713 0.000000246 -0.000000092 28 6 -0.000000300 -0.000000027 -0.000000014 29 6 0.000000113 0.000000009 0.000000161 30 6 0.000000030 -0.000000269 0.000000005 31 6 -0.000000098 0.000000051 -0.000000209 32 1 -0.000000207 -0.000000154 -0.000000019 33 1 0.000000813 -0.000000731 0.000000498 34 1 -0.000000194 0.000000622 -0.000000231 35 1 0.000001115 0.000001131 0.000000061 36 1 0.000000290 -0.000000445 0.000000218 37 1 -0.000001204 0.000000300 -0.000000402 38 1 -0.000001088 0.000000274 -0.000000389 39 1 -0.000000925 0.000000292 -0.000000351 40 1 0.000000393 -0.000000238 0.000000163 41 1 0.000000274 -0.000000176 0.000000092 42 1 0.000000362 -0.000000776 0.000000318 43 1 -0.000000168 -0.000000959 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001385 RMS 0.000000463 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 0.000000058 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= -2.50D-11 DEPred=-5.17D-11 R= 4.84D-01 Trust test= 4.84D-01 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.66511340D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520822D-03 Quartic linear search produced a step of -0.32558. Iteration 1 RMS(Cart)= 0.00002128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 -0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 0.00000 -0.00000 0.00000 0.00000 2.45404 R14 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 -0.00000 0.00000 0.00000 2.18665 R16 2.04182 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0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 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 0.000021 0.000004 NO Predicted change in Energy=-1.067089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681358 5.296138 7.291136 2 9 0 -1.137525 7.905048 3.756128 3 9 0 3.818380 9.714338 3.895169 4 8 0 3.133384 5.687221 4.876691 5 1 0 3.391142 5.429055 3.965714 6 7 0 5.358891 7.366250 0.981253 7 7 0 4.540810 5.973075 2.545047 8 7 0 5.011682 7.104849 3.122683 9 7 0 2.004542 7.550153 8.468183 10 7 0 -0.402236 9.353908 15.460039 11 6 0 4.769147 6.181525 1.262318 12 6 0 5.489052 7.920786 2.171436 13 6 0 4.924409 7.275524 4.563124 14 6 0 3.515671 7.001724 5.052188 15 6 0 2.372616 8.051839 4.905975 16 6 0 1.032755 7.532454 4.538634 17 6 0 0.076652 8.366380 4.096370 18 6 0 0.271850 9.799017 4.214811 19 6 0 1.548669 10.216423 4.189292 20 6 0 2.585999 9.405636 4.365754 21 6 0 3.013392 7.630609 6.283466 22 6 0 2.262686 6.939592 7.351492 23 6 0 1.047629 5.496004 8.873040 24 6 0 1.313240 6.747718 9.348474 25 6 0 0.937733 7.291092 10.666803 26 6 0 0.270510 6.511178 11.617393 27 6 0 -0.076348 7.036753 12.849124 28 6 0 0.242486 8.363433 13.153812 29 6 0 0.909703 9.151791 12.212980 30 6 0 1.251790 8.616349 10.983063 31 6 0 -0.114384 8.912068 14.430060 32 1 0 4.500584 5.453269 0.510676 33 1 0 5.907918 8.892236 2.387985 34 1 0 0.829456 6.475495 4.642592 35 1 0 -0.577636 10.416260 4.500407 36 1 0 3.614111 8.436797 6.691006 37 1 0 0.524758 4.685893 9.358413 38 1 0 0.017977 5.479818 11.399635 39 1 0 -0.592995 6.424965 13.579490 40 1 0 1.156559 10.180326 12.449757 41 1 0 1.768494 9.220249 10.247958 42 1 0 5.254256 8.281105 4.805020 43 1 0 5.585831 6.551659 5.046409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220037 0.000000 3 F 5.968245 5.277676 0.000000 4 O 2.844446 4.941162 4.201223 0.000000 5 H 3.741585 5.165587 4.307106 0.981309 0.000000 6 N 7.591062 7.084748 4.046924 4.790245 4.065927 7 N 5.582120 6.119046 4.042497 2.738452 1.906827 8 N 5.633692 6.233323 2.971555 2.934998 2.478939 9 N 2.563294 5.674681 5.374585 4.200431 5.166619 10 N 9.356166 11.816149 12.316239 11.745317 12.724532 11 C 6.831178 6.639157 4.507397 3.997968 3.126253 12 C 6.899176 6.813445 2.996536 4.225681 3.718788 13 C 4.677328 6.147731 2.759942 2.414291 2.473309 14 C 3.359556 4.914062 2.964557 1.380167 1.915522 15 C 3.709544 3.696591 2.424019 2.484158 2.966561 16 C 3.605282 2.336933 3.596439 2.816347 3.211622 17 C 4.712536 1.342690 3.982211 4.138890 4.430665 18 C 5.632619 2.404963 3.561912 5.053051 5.374811 19 C 5.817925 3.570116 2.343115 4.847423 5.134549 20 C 5.124862 4.060546 1.354810 3.793059 4.076946 21 C 2.870447 4.867532 3.270152 2.402118 3.218930 22 C 1.744284 5.041843 4.697400 2.907093 3.875387 23 C 1.715803 6.063100 7.088766 4.511956 5.438601 24 C 2.544649 6.214499 6.694408 4.943119 5.918670 25 C 3.990983 7.241620 7.747598 6.396771 7.375025 26 C 4.709917 8.107091 9.081870 7.369669 8.334119 27 C 6.083626 9.195793 10.124806 8.699616 9.670737 28 C 6.771235 9.509522 10.016708 9.166795 10.146219 29 C 6.299688 8.789985 8.829657 8.412440 9.382628 30 C 4.983840 7.644825 7.617822 7.029080 7.998679 31 C 8.201456 10.770038 11.273606 10.593134 11.572494 32 H 7.344887 6.952155 5.484241 4.581054 3.628876 33 H 7.405175 7.244628 2.704371 4.915670 4.562567 34 H 3.021821 2.588137 4.470169 2.446276 2.848760 35 H 6.253548 2.678360 4.492657 6.023045 6.396038 36 H 3.736232 5.610197 3.080672 3.329115 4.064904 37 H 2.446172 6.671711 8.122822 5.281422 6.152207 38 H 4.436253 8.101859 9.417603 7.231707 8.163578 39 H 6.781618 9.949151 11.138505 9.495730 10.454180 40 H 7.123348 9.274637 8.971255 9.024808 9.977321 41 H 4.914167 7.233157 6.693586 6.572346 7.514834 42 H 5.277916 6.488178 2.223449 3.351338 3.508535 43 H 4.675473 6.978539 3.801549 2.605869 2.691618 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206071 6.633504 6.149436 0.000000 10 N 15.709125 14.235896 13.659397 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439641 12 C 1.319465 2.198255 1.341084 7.206123 14.606440 13 C 3.609266 2.432315 1.453140 4.883701 12.305917 14 C 4.483620 2.897375 2.443700 3.775355 11.366887 15 C 4.979087 3.820511 3.322888 3.616144 10.990153 16 C 5.603395 4.325795 4.244953 4.047967 11.164855 17 C 6.213394 5.297473 5.185947 4.847241 11.416546 18 C 6.500172 5.970759 5.560332 5.113783 11.274203 19 C 5.738710 5.446325 4.776192 5.062186 11.470819 20 C 4.827305 4.349568 3.566902 4.539916 11.489795 21 C 5.803853 4.365341 3.776259 2.407746 9.942121 22 C 7.095665 5.406099 5.046495 1.298624 8.870134 23 C 9.185047 7.243853 7.167196 2.301982 7.770076 24 C 9.314518 7.569933 7.250275 1.377212 6.861947 25 C 10.647166 8.982329 8.575866 2.457462 5.387564 26 C 11.821601 10.041537 9.746346 3.742173 4.826969 27 C 13.057441 11.341233 10.977083 4.877123 3.506036 28 C 13.241720 11.693386 11.178229 5.071625 2.591407 29 C 12.212089 10.805466 10.180850 4.217513 3.507910 30 C 10.884265 9.434228 8.843472 2.833378 4.829401 31 C 14.601941 13.098169 12.545890 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599365 16.209136 33 H 2.146849 3.227252 2.130205 7.348901 14.522733 34 H 5.891912 4.292583 4.494132 4.143775 11.261416 35 H 7.545155 7.054347 6.641087 5.534027 11.012397 36 H 6.065608 4.910974 4.057119 2.556406 9.688554 37 H 10.036431 8.012955 8.054077 3.344586 7.738186 38 H 11.858612 9.955051 9.802334 4.101968 5.627791 39 H 13.965190 12.178633 11.883580 5.842834 3.485909 40 H 12.534161 11.280842 10.550585 4.846629 3.489213 41 H 10.109406 8.807083 8.109422 2.452047 5.647630 42 H 3.933078 3.308094 2.067046 4.951130 12.110996 43 H 4.152174 2.771938 2.082399 5.052837 12.335041 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610767 1.516144 0.000000 15 C 4.745279 4.148138 2.689212 1.559068 0.000000 16 C 5.149746 5.060930 3.900203 2.590422 1.483215 17 C 5.901267 5.761771 4.990850 3.821352 2.454761 18 C 6.482989 5.909512 5.304304 4.364450 2.818431 19 C 5.934565 4.986814 4.492689 3.866262 2.424448 20 C 4.979192 3.930335 3.169305 2.667260 1.473139 21 C 5.513116 4.808522 2.595698 1.470995 1.576550 22 C 6.628352 6.181032 3.869446 2.619280 2.688816 23 C 8.499572 8.397458 6.063950 4.791381 4.901580 24 C 8.811912 8.385903 6.018197 4.834593 4.749611 25 C 10.215440 9.658275 7.290317 6.184933 5.985379 26 C 11.294866 10.883303 8.485618 7.339865 7.199696 27 C 12.588261 12.073451 9.681032 8.584640 8.373855 28 C 12.909648 12.179284 9.843976 8.843319 8.524163 29 C 11.984773 11.104882 8.840732 7.917752 7.532750 30 C 10.620408 9.802192 7.516752 6.550378 6.205314 31 C 14.307137 13.514991 11.199292 10.235780 9.880959 32 H 1.080485 3.134299 4.463471 4.898275 5.531678 33 H 3.148315 1.079842 2.883102 4.049057 4.420962 34 H 5.199407 5.468758 4.173129 2.767750 2.221615 35 H 7.550251 6.961049 6.335665 5.358982 3.802494 36 H 5.990911 4.920181 2.755597 2.180561 2.208130 37 H 9.262748 9.314579 7.004135 5.731684 5.879487 38 H 11.217451 11.002302 8.604390 7.405413 7.370701 39 H 13.435943 13.014318 10.604719 9.483073 9.309750 40 H 12.417729 11.380681 9.210513 8.390050 7.932081 41 H 9.948844 8.986733 6.786685 5.913587 5.501539 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888871 3.185803 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061696 3.635576 2.647831 22 C 3.126721 4.172564 4.688123 4.609441 3.885941 23 C 4.788990 5.656716 6.388806 6.668650 6.161772 24 C 4.881500 5.633277 6.062129 6.221294 5.788950 25 C 6.133656 6.713292 6.954227 7.133649 6.847722 26 C 7.192555 7.748880 8.099883 8.398763 8.144056 27 C 8.398814 8.854492 9.072084 9.367159 9.201482 28 C 8.691164 9.058960 9.053590 9.246745 9.154682 29 C 7.844296 8.196963 8.049624 8.119192 8.028285 30 C 6.538614 6.990706 6.940332 6.985964 6.796460 31 C 10.052838 10.349851 10.260953 10.456596 10.431967 32 H 5.707302 6.396452 7.105514 6.703257 5.843669 33 H 5.499229 6.099080 5.993731 4.899105 3.900038 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387564 4.376973 3.700228 2.720746 37 H 5.620608 6.437070 7.257040 7.639042 7.172958 38 H 7.233009 7.853239 8.386991 8.761706 8.454719 39 H 9.252388 9.702942 9.991466 10.350735 10.192318 40 H 8.343406 8.616013 8.291106 8.269845 8.245881 41 H 5.998862 6.436883 6.242898 6.143950 5.941634 42 H 4.295638 5.226571 5.241829 4.225630 2.928672 43 H 4.685115 5.877657 6.282936 5.519404 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472916 5.509851 4.953685 3.761356 2.419432 30 C 5.114796 4.125741 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346468 7.349429 9.047313 9.483746 10.918719 33 H 5.014455 6.460413 8.787078 8.611529 9.788014 34 H 2.965861 3.099625 4.347838 4.738510 6.080135 35 H 4.882073 5.318208 6.780142 6.366896 7.077248 36 H 1.084846 2.122314 4.471730 3.899889 4.927738 37 H 4.931526 3.482425 1.079472 2.207470 2.944401 38 H 6.306631 4.853568 2.728393 2.737251 2.159562 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926185 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719562 4.034854 2.670156 2.141784 42 H 2.762321 4.151345 6.480839 6.206919 7.346631 43 H 3.051539 4.062904 6.029328 6.066402 7.330785 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654645 12.787393 11.411864 33 H 11.073924 12.193838 12.177018 11.026334 9.779111 34 H 6.997253 8.275425 8.737832 8.029930 6.705460 35 H 8.162139 9.020722 8.931300 7.955805 6.972181 36 H 6.257553 7.314509 7.289794 6.190092 4.902505 37 H 2.915356 4.251228 5.292356 5.314224 4.314689 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624314 9.729921 9.737912 8.631981 7.368876 43 H 8.451752 9.652873 9.877441 8.943523 7.634836 31 32 33 34 35 31 C 0.000000 32 H 15.066867 0.000000 33 H 13.464029 4.163097 0.000000 34 H 10.130264 5.620931 6.059263 0.000000 35 H 10.053616 8.144787 6.989091 4.186854 0.000000 36 H 8.603518 6.919808 4.897444 3.974545 5.127157 37 H 6.632545 9.730288 9.760051 5.053165 7.592930 38 H 4.580538 11.775564 11.293620 6.878045 8.504267 39 H 2.671744 14.059967 13.175701 9.049535 9.917682 40 H 2.673083 13.269108 11.201511 8.647809 8.139734 41 H 4.596757 10.792086 8.889410 6.311545 6.322113 42 H 11.039103 5.196736 2.577366 4.781784 6.217929 43 H 11.230177 4.791356 3.556580 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621714 2.248051 0.000000 39 H 8.318560 4.700132 2.453234 0.000000 40 H 6.499437 6.335959 4.949131 4.294179 0.000000 41 H 4.083138 4.785243 4.287364 4.948672 2.478736 42 H 2.504247 7.485124 8.874388 10.706396 8.879198 43 H 3.185298 6.905717 8.515476 10.536006 9.359233 41 42 43 41 H 0.000000 42 H 6.531317 0.000000 43 H 6.982088 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185734 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3569664498 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000026 -0.000021 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 104. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2049 1752. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1458. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1189 250. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000802 0.000000141 -0.000000292 2 9 0.000000500 0.000001428 -0.000000179 3 9 0.000001066 -0.000000218 0.000000282 4 8 -0.000000499 -0.000000188 -0.000000052 5 1 -0.000000479 -0.000000100 -0.000000109 6 7 0.000000384 -0.000000507 0.000000330 7 7 -0.000000259 -0.000000474 0.000000094 8 7 0.000000131 -0.000000522 0.000000147 9 7 -0.000000113 -0.000000097 -0.000000062 10 7 -0.000000102 0.000000019 -0.000000090 11 6 0.000000045 -0.000000179 -0.000000048 12 6 0.000000558 -0.000000688 0.000000212 13 6 0.000000166 -0.000000711 0.000000219 14 6 0.000000050 -0.000000449 0.000000006 15 6 0.000000364 0.000000148 0.000000186 16 6 0.000000001 0.000000589 -0.000000189 17 6 0.000000372 0.000001194 -0.000000170 18 6 0.000001009 0.000000779 0.000000097 19 6 0.000000921 0.000000392 0.000000217 20 6 0.000000714 0.000000292 0.000000205 21 6 0.000000015 -0.000000242 0.000000160 22 6 -0.000000279 -0.000000084 -0.000000022 23 6 -0.000000847 0.000000156 -0.000000291 24 6 -0.000000454 0.000000061 -0.000000201 25 6 -0.000000394 0.000000056 -0.000000113 26 6 -0.000000771 0.000000158 -0.000000180 27 6 -0.000000639 0.000000232 -0.000000228 28 6 -0.000000260 0.000000040 -0.000000076 29 6 0.000000050 -0.000000134 0.000000102 30 6 0.000000019 -0.000000039 0.000000051 31 6 -0.000000144 -0.000000006 -0.000000084 32 1 -0.000000207 -0.000000162 -0.000000004 33 1 0.000000795 -0.000000831 0.000000428 34 1 -0.000000183 0.000000582 -0.000000194 35 1 0.000001201 0.000001111 0.000000036 36 1 0.000000329 -0.000000418 0.000000194 37 1 -0.000001176 0.000000295 -0.000000419 38 1 -0.000001045 0.000000263 -0.000000381 39 1 -0.000000898 0.000000269 -0.000000349 40 1 0.000000390 -0.000000208 0.000000145 41 1 0.000000255 -0.000000185 0.000000107 42 1 0.000000416 -0.000000792 0.000000323 43 1 -0.000000199 -0.000000971 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001428 RMS 0.000000458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000047 Search for a local minimum. Step number 205 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -1.23D-11 DEPred=-1.07D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-3.06164287D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 -0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 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2.09413 A7 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28237 A8 1.95571 -0.00000 0.00000 -0.00000 -0.00000 1.95571 A9 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A11 2.12562 -0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 0.00000 0.00000 -0.00000 -0.00000 1.92730 A13 2.21085 -0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 -0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 -0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 -0.00000 0.00000 0.00000 0.00000 1.96963 A22 2.01142 -0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 0.00000 0.00000 -0.00000 -0.00000 2.00318 A24 2.12862 0.00000 0.00000 0.00000 0.00000 2.12862 A25 2.10606 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.827532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681358 5.296132 7.291136 2 9 0 -1.137520 7.905084 3.756144 3 9 0 3.818401 9.714332 3.895179 4 8 0 3.133372 5.687215 4.876685 5 1 0 3.391118 5.429054 3.965704 6 7 0 5.358895 7.366249 0.981250 7 7 0 4.540779 5.973080 2.545032 8 7 0 5.011678 7.104837 3.122678 9 7 0 2.004547 7.550147 8.468184 10 7 0 -0.402264 9.353919 15.460024 11 6 0 4.769122 6.181536 1.262304 12 6 0 5.489069 7.920771 2.171439 13 6 0 4.924411 7.275503 4.563120 14 6 0 3.515672 7.001714 5.052187 15 6 0 2.372625 8.051840 4.905982 16 6 0 1.032758 7.532468 4.538643 17 6 0 0.076661 8.366404 4.096383 18 6 0 0.271872 9.799038 4.214829 19 6 0 1.548694 10.216434 4.189309 20 6 0 2.586018 9.405639 4.365765 21 6 0 3.013401 7.630598 6.283469 22 6 0 2.262691 6.939584 7.351493 23 6 0 1.047629 5.496000 8.873041 24 6 0 1.313244 6.747713 9.348475 25 6 0 0.937733 7.291089 10.666802 26 6 0 0.270571 6.511155 11.617418 27 6 0 -0.076295 7.036733 12.849146 28 6 0 0.242473 8.363436 13.153804 29 6 0 0.909631 9.151814 12.212947 30 6 0 1.251726 8.616368 10.983034 31 6 0 -0.114406 8.912075 14.430048 32 1 0 4.500542 5.453294 0.510655 33 1 0 5.907959 8.892210 2.387996 34 1 0 0.829450 6.475511 4.642599 35 1 0 -0.577608 10.416288 4.500428 36 1 0 3.614129 8.436779 6.691010 37 1 0 0.524750 4.685892 9.358411 38 1 0 0.018094 5.479776 11.399684 39 1 0 -0.592895 6.424930 13.579532 40 1 0 1.156436 10.180366 12.449702 41 1 0 1.768386 9.220283 10.247910 42 1 0 5.254268 8.281079 4.805023 43 1 0 5.585827 6.551628 5.046399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220045 0.000000 3 F 5.968246 5.277676 0.000000 4 O 2.844444 4.941162 4.201224 0.000000 5 H 3.741584 5.165579 4.307105 0.981309 0.000000 6 N 7.591068 7.084757 4.046923 4.790252 4.065936 7 N 5.582119 6.119029 4.042486 2.738452 1.906828 8 N 5.633693 6.233323 2.971553 2.935000 2.478943 9 N 2.563294 5.674672 5.374583 4.200431 5.166618 10 N 9.356166 11.816113 12.316231 11.745318 12.724532 11 C 6.831182 6.639148 4.507388 3.997973 3.126259 12 C 6.899181 6.813459 2.996543 4.225688 3.718796 13 C 4.677325 6.147731 2.759944 2.414291 2.473311 14 C 3.359555 4.914062 2.964559 1.380167 1.915521 15 C 3.709547 3.696591 2.424019 2.484159 2.966558 16 C 3.605288 2.336933 3.596440 2.816347 3.211616 17 C 4.712543 1.342690 3.982211 4.138890 4.430658 18 C 5.632626 2.404962 3.561912 5.053051 5.374805 19 C 5.817930 3.570115 2.343115 4.847424 5.134544 20 C 5.124866 4.060547 1.354810 3.793061 4.076943 21 C 2.870447 4.867532 3.270153 2.402118 3.218929 22 C 1.744284 5.041841 4.697400 2.907093 3.875387 23 C 1.715803 6.063102 7.088766 4.511956 5.438601 24 C 2.544649 6.214492 6.694406 4.943119 5.918670 25 C 3.990983 7.241606 7.747595 6.396772 7.375025 26 C 4.709917 8.107120 9.081873 7.369667 8.334116 27 C 6.083626 9.195810 10.124807 8.699614 9.670736 28 C 6.771235 9.509495 10.016702 9.166796 10.146219 29 C 6.299687 8.789919 8.829645 8.412443 9.382630 30 C 4.983839 7.644760 7.617810 7.029084 7.998681 31 C 8.201455 10.770006 11.273600 10.593135 11.572495 32 H 7.344891 6.952138 5.484228 4.581058 3.628880 33 H 7.405181 7.244655 2.704392 4.915678 4.562576 34 H 3.021826 2.588137 4.470170 2.446276 2.848755 35 H 6.253557 2.678359 4.492657 6.023045 6.396032 36 H 3.736231 5.610198 3.080672 3.329115 4.064904 37 H 2.446172 6.671711 8.122822 5.281422 6.152206 38 H 4.436253 8.101930 9.417611 7.231701 8.163574 39 H 6.781617 9.949193 11.138510 9.495727 10.454178 40 H 7.123347 9.274540 8.971238 9.024813 9.977324 41 H 4.914167 7.233054 6.693567 6.572352 7.514838 42 H 5.277912 6.488180 2.223453 3.351338 3.508537 43 H 4.675467 6.978538 3.801552 2.605867 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633502 6.149437 0.000000 10 N 15.709127 14.235897 13.659401 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439641 12 C 1.319465 2.198255 1.341084 7.206127 14.606444 13 C 3.609266 2.432316 1.453140 4.883703 12.305925 14 C 4.483624 2.897371 2.443701 3.775356 11.366889 15 C 4.979093 3.820501 3.322889 3.616139 10.990142 16 C 5.603403 4.325782 4.244953 4.047960 11.164835 17 C 6.213401 5.297456 5.185946 4.847233 11.416518 18 C 6.500176 5.970741 5.560330 5.113777 11.274174 19 C 5.738712 5.446308 4.776190 5.062180 11.470797 20 C 4.827307 4.349554 3.566900 4.539912 11.489781 21 C 5.803856 4.365337 3.776259 2.407746 9.942121 22 C 7.095669 5.406097 5.046496 1.298624 8.870134 23 C 9.185053 7.243853 7.167197 2.301982 7.770076 24 C 9.314522 7.569932 7.250276 1.377211 6.861947 25 C 10.647169 8.982329 8.575868 2.457462 5.387563 26 C 11.821603 10.041534 9.746341 3.742172 4.826969 27 C 13.057443 11.341230 10.977080 4.877122 3.506036 28 C 13.241723 11.693387 11.178233 5.071625 2.591407 29 C 12.212092 10.805469 10.180859 4.217514 3.507909 30 C 10.884268 9.434231 8.843481 2.833379 4.829400 31 C 14.601943 13.098170 12.545894 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348907 14.522741 34 H 5.891923 4.292574 4.494134 4.143766 11.261396 35 H 7.545158 7.054329 6.641086 5.534021 11.012362 36 H 6.065607 4.910970 4.057118 2.556408 9.688559 37 H 10.036437 8.012956 8.054078 3.344586 7.738186 38 H 11.858613 9.955044 9.802323 4.101966 5.627792 39 H 13.965192 12.178628 11.883573 5.842833 3.485910 40 H 12.534165 11.280847 10.550599 4.846630 3.489212 41 H 10.109410 8.807089 8.109438 2.452050 5.647629 42 H 3.933077 3.308094 2.067046 4.951131 12.111003 43 H 4.152173 2.771945 2.082400 5.052842 12.335058 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610772 1.516144 0.000000 15 C 4.745275 4.148148 2.689213 1.559070 0.000000 16 C 5.149741 5.060943 3.900204 2.590422 1.483216 17 C 5.901258 5.761785 4.990850 3.821352 2.454761 18 C 6.482977 5.909524 5.304305 4.364451 2.818431 19 C 5.934553 4.986825 4.492691 3.866263 2.424448 20 C 4.979182 3.930344 3.169307 2.667262 1.473140 21 C 5.513115 4.808526 2.595698 1.470995 1.576549 22 C 6.628353 6.181036 3.869447 2.619280 2.688814 23 C 8.499576 8.397462 6.063949 4.791381 4.901580 24 C 8.811913 8.385907 6.018198 4.834593 4.749608 25 C 10.215441 9.658279 7.290320 6.184933 5.985373 26 C 11.294866 10.883303 8.485610 7.339863 7.199703 27 C 12.588262 12.073451 9.681027 8.584638 8.373858 28 C 12.909648 12.179289 9.843983 8.843320 8.524154 29 C 11.984774 11.104891 8.840749 7.917756 7.532730 30 C 10.620408 9.802201 7.516769 6.550382 6.205293 31 C 14.307137 13.514996 11.199299 10.235781 9.880949 32 H 1.080485 3.134299 4.463472 4.898274 5.531670 33 H 3.148314 1.079842 2.883101 4.049065 4.420980 34 H 5.199407 5.468772 4.173130 2.767750 2.221615 35 H 7.550238 6.961061 6.335667 5.358983 3.802494 36 H 5.990908 4.920182 2.755597 2.180561 2.208129 37 H 9.262753 9.314584 7.004135 5.731684 5.879487 38 H 11.217452 11.002297 8.604370 7.405408 7.370719 39 H 13.435944 13.014316 10.604708 9.483070 9.309759 40 H 12.417730 11.380693 9.210539 8.390056 7.932051 41 H 9.948845 8.986746 6.786715 5.913594 5.501505 42 H 4.146601 2.668467 1.085590 2.172690 2.892510 43 H 3.888875 3.185798 1.093172 2.118526 3.548947 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450716 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061697 3.635577 2.647831 22 C 3.126719 4.172563 4.688123 4.609441 3.885941 23 C 4.788991 5.656718 6.388809 6.668652 6.161773 24 C 4.881495 5.633273 6.062125 6.221291 5.788947 25 C 6.133647 6.713281 6.954217 7.133641 6.847716 26 C 7.192571 7.748905 8.099908 8.398780 8.144065 27 C 8.398822 8.854506 9.072099 9.367170 9.201487 28 C 8.691148 9.058939 9.053568 9.246729 9.154672 29 C 7.844258 8.196909 8.049567 8.119149 8.028260 30 C 6.538575 6.990652 6.940275 6.985922 6.796435 31 C 10.052820 10.349826 10.260927 10.456577 10.431955 32 H 5.707292 6.396435 7.105494 6.703238 5.843655 33 H 5.499251 6.099106 5.993758 4.899131 3.900060 34 H 1.081341 2.107254 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387565 4.376975 3.700230 2.720747 37 H 5.620607 6.437071 7.257041 7.639043 7.172959 38 H 7.233048 7.853296 8.387048 8.761746 8.454741 39 H 9.252409 9.702976 9.991502 10.350759 10.192331 40 H 8.343351 8.615933 8.291019 8.269780 8.245843 41 H 5.998800 6.436794 6.242802 6.143878 5.941591 42 H 4.295640 5.226573 5.241832 4.225634 2.928676 43 H 4.685115 5.877657 6.282937 5.519406 4.196128 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101417 4.727601 3.027535 2.508233 1.398955 27 C 7.280591 5.975322 4.409816 3.777439 2.419830 28 C 7.444233 6.306778 5.214921 4.270555 2.796157 29 C 6.472917 5.509851 4.953685 3.761356 2.419431 30 C 5.114797 4.125741 3.772323 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704825 4.230439 32 H 6.346465 7.349429 9.047316 9.483746 10.918718 33 H 5.014462 6.460420 8.787084 8.611535 9.788021 34 H 2.965860 3.099621 4.347837 4.738504 6.080124 35 H 4.882074 5.318208 6.780146 6.366892 7.077237 36 H 1.084846 2.122314 4.471730 3.899889 4.927740 37 H 4.931526 3.482425 1.079472 2.207471 2.944400 38 H 6.306629 4.853566 2.728394 2.737250 2.159562 39 H 8.227488 6.870787 5.070039 4.651817 3.402507 40 H 6.926187 6.141514 5.894712 4.628747 3.402129 41 H 4.449039 3.719563 4.034853 2.670157 2.141784 42 H 2.762320 4.151344 6.480837 6.206919 7.346632 43 H 3.051539 4.062906 6.029326 6.066405 7.330791 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931970 13.254926 13.654644 12.787389 11.411860 33 H 11.073924 12.193840 12.177026 11.026347 9.779124 34 H 6.997266 8.275431 8.737815 8.029893 6.705423 35 H 8.162170 9.020742 8.931274 7.955735 6.972112 36 H 6.257548 7.314506 7.289798 6.190103 4.902517 37 H 2.915357 4.251228 5.292355 5.314223 4.314688 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624303 9.729914 9.737917 8.631998 7.368893 43 H 8.451738 9.652865 9.877454 8.943555 7.634869 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464037 4.163096 0.000000 34 H 10.130245 5.620926 6.059284 0.000000 35 H 10.053585 8.144766 6.989117 4.186854 0.000000 36 H 8.603522 6.919805 4.897448 3.974544 5.127160 37 H 6.632544 9.730293 9.760057 5.053163 7.592933 38 H 4.580539 11.775568 11.293615 6.878081 8.504337 39 H 2.671745 14.059969 13.175699 9.049553 9.917727 40 H 2.673083 13.269103 11.201528 8.647758 8.139627 41 H 4.596757 10.792081 8.889429 6.311488 6.321998 42 H 11.039109 5.196735 2.577365 4.781786 6.217932 43 H 11.230193 4.791362 3.556571 4.774094 7.295315 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621703 2.248055 0.000000 39 H 8.318554 4.700133 2.453235 0.000000 40 H 6.499452 6.335957 4.949131 4.294179 0.000000 41 H 4.083159 4.785241 4.287364 4.948672 2.478735 42 H 2.504246 7.485122 8.874367 10.706383 8.879225 43 H 3.185299 6.905716 8.515442 10.535987 9.359281 41 42 43 41 H 0.000000 42 H 6.531348 0.000000 43 H 6.982141 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185739 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571869346 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000030 0.000025 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2645. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2288 1541. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2645. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2257 2136. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 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 -0.000000791 0.000000023 -0.000000176 2 9 0.000000287 0.000001408 -0.000000284 3 9 0.000001042 -0.000000322 0.000000330 4 8 -0.000000385 -0.000000084 -0.000000380 5 1 -0.000000543 -0.000000130 -0.000000006 6 7 0.000000440 -0.000000552 0.000000139 7 7 -0.000000144 -0.000000253 -0.000000123 8 7 0.000000190 -0.000000560 0.000000480 9 7 -0.000000151 -0.000000085 0.000000068 10 7 -0.000000159 0.000000075 0.000000184 11 6 -0.000000136 -0.000000519 0.000000173 12 6 0.000000410 -0.000000597 0.000000291 13 6 -0.000000033 -0.000000683 0.000000125 14 6 -0.000000181 0.000000085 0.000000163 15 6 0.000000411 -0.000000098 -0.000000149 16 6 0.000000349 0.000000670 0.000000016 17 6 0.000000443 0.000000654 -0.000000028 18 6 0.000001011 0.000001114 0.000000052 19 6 0.000001212 0.000000589 0.000000168 20 6 0.000000709 -0.000000117 0.000000303 21 6 0.000000136 -0.000000230 -0.000000048 22 6 -0.000000230 -0.000000019 -0.000000094 23 6 -0.000000877 0.000000234 -0.000000371 24 6 -0.000000497 0.000000005 -0.000000068 25 6 -0.000000402 0.000000032 -0.000000148 26 6 -0.000000695 0.000000178 -0.000000389 27 6 -0.000000707 0.000000264 -0.000000129 28 6 -0.000000276 0.000000025 0.000000021 29 6 0.000000092 -0.000000063 0.000000129 30 6 0.000000005 -0.000000178 0.000000016 31 6 -0.000000078 -0.000000050 -0.000000424 32 1 -0.000000182 -0.000000150 -0.000000019 33 1 0.000000823 -0.000000727 0.000000498 34 1 -0.000000179 0.000000741 -0.000000252 35 1 0.000001081 0.000001144 0.000000080 36 1 0.000000269 -0.000000481 0.000000214 37 1 -0.000001159 0.000000332 -0.000000401 38 1 -0.000001093 0.000000289 -0.000000384 39 1 -0.000000947 0.000000278 -0.000000351 40 1 0.000000435 -0.000000237 0.000000176 41 1 0.000000306 -0.000000204 0.000000128 42 1 0.000000370 -0.000000833 0.000000325 43 1 -0.000000177 -0.000000965 0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001408 RMS 0.000000467 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 0.000000073 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= 6.41D-11 DEPred=-1.83D-11 R=-3.51D+00 Trust test=-3.51D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-5.90319124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49342 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R20 2.06580 -0.00000 0.00000 -0.00000 -0.00000 2.06580 R21 2.94621 -0.00000 0.00000 -0.00000 -0.00000 2.94621 R22 2.77978 -0.00000 0.00000 -0.00000 -0.00000 2.77978 R23 2.80287 -0.00000 0.00000 -0.00000 -0.00000 2.80287 R24 2.78383 -0.00000 0.00000 -0.00000 -0.00000 2.78383 R25 2.97925 -0.00000 0.00000 0.00000 0.00000 2.97925 R26 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74146 0.00000 0.00000 0.00000 0.00000 2.74146 R29 2.53896 0.00000 0.00000 -0.00000 -0.00000 2.53896 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51026 0.00000 0.00000 -0.00000 -0.00000 2.51025 R32 2.79126 0.00000 0.00000 -0.00000 -0.00000 2.79126 R33 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R34 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78647 -0.00000 0.00000 -0.00000 -0.00000 2.78647 R37 2.64364 -0.00000 0.00000 -0.00000 -0.00000 2.64364 R38 2.64221 -0.00000 0.00000 -0.00000 -0.00000 2.64221 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R41 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R44 2.71040 -0.00000 0.00000 -0.00000 -0.00000 2.71040 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R47 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A1 1.55224 0.00000 0.00000 0.00000 0.00000 1.55224 A2 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A3 1.79634 0.00000 0.00000 0.00000 0.00000 1.79634 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.90655 -0.00000 0.00000 -0.00000 -0.00000 1.90655 A6 2.09413 -0.00000 0.00000 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-2.04972 D59 -0.19971 -0.00000 0.00000 0.00000 0.00000 -0.19970 D60 -2.55695 -0.00000 0.00000 0.00000 0.00000 -2.55695 D61 2.31914 0.00000 0.00000 -0.00000 -0.00000 2.31914 D62 -0.03811 0.00000 0.00000 -0.00000 -0.00000 -0.03811 D63 3.13673 -0.00000 0.00000 -0.00000 -0.00000 3.13673 D64 -0.20040 0.00000 0.00000 0.00000 0.00000 -0.20039 D65 -0.01837 0.00000 0.00000 0.00000 0.00000 -0.01837 D66 2.92769 0.00000 0.00000 0.00000 0.00000 2.92770 D67 -2.83343 0.00000 0.00000 0.00000 0.00000 -2.83342 D68 0.50559 0.00000 0.00000 0.00000 0.00000 0.50560 D69 0.49955 -0.00000 0.00000 0.00000 0.00000 0.49955 D70 -2.44461 -0.00000 0.00000 0.00000 0.00000 -2.44461 D71 -0.27234 -0.00000 0.00000 -0.00000 -0.00000 -0.27234 D72 2.65769 -0.00000 0.00000 -0.00000 -0.00000 2.65769 D73 2.73577 0.00000 0.00000 -0.00000 -0.00000 2.73577 D74 -0.24569 0.00000 0.00000 -0.00000 -0.00000 -0.24569 D75 -0.11879 -0.00000 0.00000 -0.00001 -0.00001 -0.11880 D76 2.99785 0.00000 0.00000 -0.00001 -0.00001 2.99784 D77 1.21497 -0.00000 0.00000 -0.00001 -0.00001 1.21496 D78 -1.95158 -0.00000 0.00000 -0.00001 -0.00001 -1.95158 D79 -2.71208 -0.00000 0.00000 -0.00001 -0.00001 -2.71209 D80 0.40456 -0.00000 0.00000 -0.00001 -0.00001 0.40456 D81 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00756 D82 -3.13545 0.00000 0.00000 0.00000 0.00000 -3.13545 D83 -3.13924 -0.00000 0.00000 -0.00001 -0.00001 -3.13924 D84 0.00093 -0.00000 0.00000 -0.00001 -0.00001 0.00093 D85 -3.10776 -0.00000 0.00000 -0.00008 -0.00008 -3.10783 D86 0.03396 -0.00000 0.00000 -0.00008 -0.00008 0.03388 D87 0.03532 -0.00000 0.00000 -0.00008 -0.00008 0.03524 D88 -3.10615 -0.00000 0.00000 -0.00008 -0.00008 -3.10623 D89 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D90 0.00380 -0.00000 0.00000 -0.00001 -0.00001 0.00379 D91 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00141 D92 -3.13791 -0.00000 0.00000 -0.00001 -0.00001 -3.13792 D93 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D94 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D95 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D96 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D97 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13838 0.00000 0.00000 0.00001 0.00001 3.13839 D100 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 D101 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D102 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D103 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D104 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00037 D105 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.813080D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681367 5.296134 7.291139 2 9 0 -1.137528 7.905039 3.756142 3 9 0 3.818375 9.714336 3.895162 4 8 0 3.133391 5.687220 4.876691 5 1 0 3.391145 5.429055 3.965712 6 7 0 5.358888 7.366253 0.981249 7 7 0 4.540807 5.973080 2.545045 8 7 0 5.011680 7.104853 3.122680 9 7 0 2.004547 7.550152 8.468184 10 7 0 -0.402245 9.353913 15.460033 11 6 0 4.769143 6.181529 1.262315 12 6 0 5.489051 7.920790 2.171432 13 6 0 4.924411 7.275528 4.563121 14 6 0 3.515675 7.001724 5.052188 15 6 0 2.372618 8.051835 4.905976 16 6 0 1.032756 7.532448 4.538639 17 6 0 0.076649 8.366373 4.096380 18 6 0 0.271846 9.799010 4.214822 19 6 0 1.548664 10.216419 4.189297 20 6 0 2.585996 9.405633 4.365754 21 6 0 3.013396 7.630608 6.283466 22 6 0 2.262693 6.939590 7.351493 23 6 0 1.047637 5.496002 8.873042 24 6 0 1.313245 6.747717 9.348475 25 6 0 0.937735 7.291092 10.666802 26 6 0 0.270493 6.511185 11.617385 27 6 0 -0.076368 7.036761 12.849115 28 6 0 0.242483 8.363436 13.153809 29 6 0 0.909717 9.151788 12.212984 30 6 0 1.251807 8.616344 10.983069 31 6 0 -0.114391 8.912072 14.430054 32 1 0 4.500579 5.453273 0.510673 33 1 0 5.907917 8.892240 2.387981 34 1 0 0.829460 6.475489 4.642596 35 1 0 -0.577640 10.416251 4.500423 36 1 0 3.614114 8.436797 6.691005 37 1 0 0.524767 4.685890 9.358416 38 1 0 0.017945 5.479829 11.399621 39 1 0 -0.593030 6.424978 13.579475 40 1 0 1.156586 10.180318 12.449766 41 1 0 1.768525 9.220239 10.247969 42 1 0 5.254255 8.281110 4.805017 43 1 0 5.585836 6.551665 5.046404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220034 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844447 4.941164 4.201222 0.000000 5 H 3.741586 5.165588 4.307103 0.981309 0.000000 6 N 7.591064 7.084753 4.046920 4.790245 4.065927 7 N 5.582120 6.119045 4.042490 2.738450 1.906825 8 N 5.633693 6.233324 2.971550 2.934997 2.478939 9 N 2.563294 5.674674 5.374588 4.200432 5.166620 10 N 9.356166 11.816131 12.316240 11.745318 12.724533 11 C 6.831179 6.639158 4.507391 3.997967 3.126252 12 C 6.899178 6.813450 2.996534 4.225682 3.718789 13 C 4.677330 6.147731 2.759940 2.414291 2.473310 14 C 3.359557 4.914062 2.964557 1.380167 1.915522 15 C 3.709544 3.696591 2.424019 2.484158 2.966558 16 C 3.605281 2.336933 3.596439 2.816348 3.211620 17 C 4.712533 1.342690 3.982211 4.138891 4.430665 18 C 5.632616 2.404963 3.561912 5.053051 5.374810 19 C 5.817923 3.570116 2.343115 4.847423 5.134547 20 C 5.124862 4.060546 1.354811 3.793059 4.076944 21 C 2.870448 4.867530 3.270155 2.402118 3.218930 22 C 1.744284 5.041840 4.697402 2.907094 3.875388 23 C 1.715803 6.063092 7.088767 4.511958 5.438603 24 C 2.544649 6.214489 6.694410 4.943120 5.918671 25 C 3.990984 7.241607 7.747600 6.396773 7.375026 26 C 4.709917 8.107065 9.081870 7.369672 8.334121 27 C 6.083627 9.195767 10.124806 8.699619 9.670740 28 C 6.771235 9.509506 10.016709 9.166797 10.146220 29 C 6.299688 8.789981 8.829660 8.412441 9.382628 30 C 4.983840 7.644825 7.617826 7.029081 7.998679 31 C 8.201455 10.770020 11.273607 10.593136 11.572495 32 H 7.344887 6.952156 5.484234 4.581052 3.628874 33 H 7.405178 7.244634 2.704372 4.915671 4.562568 34 H 3.021821 2.588137 4.470168 2.446277 2.848759 35 H 6.253543 2.678360 4.492657 6.023044 6.396037 36 H 3.736233 5.610195 3.080676 3.329115 4.064905 37 H 2.446172 6.671703 8.122823 5.281424 6.152208 38 H 4.436254 8.101824 9.417601 7.231711 8.163581 39 H 6.781618 9.949117 11.138504 9.495733 10.454183 40 H 7.123348 9.274640 8.971260 9.024808 9.977321 41 H 4.914167 7.233168 6.693592 6.572345 7.514833 42 H 5.277917 6.488178 2.223448 3.351338 3.508536 43 H 4.675475 6.978540 3.801548 2.605869 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633502 6.149436 0.000000 10 N 15.709126 14.235896 13.659398 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206124 14.606441 13 C 3.609266 2.432315 1.453140 4.883702 12.305919 14 C 4.483621 2.897373 2.443700 3.775356 11.366888 15 C 4.979087 3.820506 3.322886 3.616143 10.990150 16 C 5.603397 4.325791 4.244952 4.047965 11.164847 17 C 6.213398 5.297471 5.185948 4.847234 11.416532 18 C 6.500176 5.970756 5.560331 5.113776 11.274187 19 C 5.738712 5.446321 4.776190 5.062181 11.470809 20 C 4.827305 4.349562 3.566899 4.539915 11.489791 21 C 5.803854 4.365339 3.776259 2.407746 9.942121 22 C 7.095666 5.406098 5.046495 1.298624 8.870134 23 C 9.185049 7.243852 7.167197 2.301982 7.770076 24 C 9.314519 7.569933 7.250275 1.377212 6.861946 25 C 10.647167 8.982329 8.575867 2.457462 5.387563 26 C 11.821602 10.041539 9.746349 3.742173 4.826968 27 C 13.057442 11.341234 10.977086 4.877123 3.506035 28 C 13.241721 11.693386 11.178230 5.071625 2.591407 29 C 12.212089 10.805464 10.180848 4.217513 3.507910 30 C 10.884265 9.434226 8.843470 2.833377 4.829400 31 C 14.601941 13.098168 12.545890 6.472142 1.157126 32 H 2.148866 2.100115 3.132334 8.599364 16.209134 33 H 2.146850 3.227252 2.130205 7.348903 14.522736 34 H 5.891913 4.292579 4.494131 4.143773 11.261411 35 H 7.545159 7.054344 6.641087 5.534017 11.012374 36 H 6.065609 4.910973 4.057119 2.556406 9.688555 37 H 10.036433 8.012956 8.054078 3.344586 7.738186 38 H 11.858614 9.955054 9.802339 4.101969 5.627790 39 H 13.965193 12.178635 11.883584 5.842834 3.485908 40 H 12.534161 11.280838 10.550582 4.846629 3.489213 41 H 10.109405 8.807079 8.109418 2.452046 5.647630 42 H 3.933078 3.308094 2.067046 4.951131 12.110998 43 H 4.152173 2.771939 2.082399 5.052840 12.335047 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610768 1.516144 0.000000 15 C 4.745276 4.148139 2.689210 1.559068 0.000000 16 C 5.149745 5.060933 3.900203 2.590422 1.483216 17 C 5.901268 5.761776 4.990850 3.821352 2.454761 18 C 6.482989 5.909516 5.304303 4.364449 2.818431 19 C 5.934564 4.986816 4.492688 3.866261 2.424448 20 C 4.979188 3.930336 3.169304 2.667260 1.473139 21 C 5.513115 4.808523 2.595698 1.470995 1.576550 22 C 6.628352 6.181033 3.869447 2.619281 2.688816 23 C 8.499572 8.397460 6.063952 4.791382 4.901579 24 C 8.811911 8.385904 6.018199 4.834594 4.749610 25 C 10.215439 9.658277 7.290319 6.184934 5.985377 26 C 11.294866 10.883306 8.485624 7.339867 7.199691 27 C 12.588262 12.073454 9.681038 8.584641 8.373850 28 C 12.909647 12.179286 9.843979 8.843320 8.524161 29 C 11.984772 11.104882 8.840731 7.917752 7.532751 30 C 10.620406 9.802192 7.516751 6.550377 6.205316 31 C 14.307136 13.514992 11.199294 10.235780 9.880956 32 H 1.080485 3.134299 4.463471 4.898274 5.531675 33 H 3.148315 1.079842 2.883102 4.049058 4.420964 34 H 5.199405 5.468760 4.173129 2.767750 2.221615 35 H 7.550252 6.961053 6.335664 5.358980 3.802493 36 H 5.990910 4.920182 2.755597 2.180561 2.208130 37 H 9.262749 9.314581 7.004137 5.731685 5.879486 38 H 11.217453 11.002307 8.604399 7.405416 7.370694 39 H 13.435944 13.014323 10.604727 9.483075 9.309743 40 H 12.417727 11.380680 9.210510 8.390049 7.932083 41 H 9.948842 8.986731 6.786680 5.913585 5.501544 42 H 4.146602 2.668469 1.085590 2.172690 2.892506 43 H 3.888871 3.185802 1.093172 2.118527 3.548944 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352193 1.328370 0.000000 21 C 2.641400 3.734860 4.061694 3.635574 2.647831 22 C 3.126720 4.172561 4.688119 4.609439 3.885941 23 C 4.788986 5.656709 6.388799 6.668645 6.161771 24 C 4.881496 5.633269 6.062119 6.221288 5.788948 25 C 6.133650 6.713281 6.954215 7.133641 6.847719 26 C 7.192543 7.748859 8.099860 8.398748 8.144049 27 C 8.398802 8.854471 9.072061 9.367144 9.201475 28 C 8.691158 9.058948 9.053575 9.246736 9.154678 29 C 7.844295 8.196960 8.049619 8.119189 8.028285 30 C 6.538615 6.990706 6.940330 6.985964 6.796462 31 C 10.052831 10.349837 10.260936 10.456585 10.431962 32 H 5.707300 6.396452 7.105514 6.703255 5.843665 33 H 5.499233 6.099086 5.993737 4.899110 3.900041 34 H 1.081341 2.107253 3.397016 3.836312 3.427507 35 H 3.303204 2.189371 1.088201 2.158217 3.323864 36 H 3.480508 4.387562 4.376969 3.700226 2.720747 37 H 5.620604 6.437063 7.257032 7.639037 7.172957 38 H 7.232991 7.853211 8.386962 8.761686 8.454709 39 H 9.252372 9.702916 9.991437 10.350715 10.192309 40 H 8.343410 8.616016 8.291108 8.269847 8.245884 41 H 5.998871 6.436893 6.242907 6.143958 5.941640 42 H 4.295638 5.226570 5.241826 4.225628 2.928670 43 H 4.685115 5.877657 6.282935 5.519403 4.196125 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472915 5.509851 4.953686 3.761356 2.419432 30 C 5.114796 4.125740 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346467 7.349428 9.047312 9.483745 10.918718 33 H 5.014457 6.460415 8.787080 8.611531 9.788017 34 H 2.965862 3.099625 4.347836 4.738508 6.080131 35 H 4.882069 5.318201 6.780131 6.366883 7.077232 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931526 3.482425 1.079472 2.207470 2.944400 38 H 6.306633 4.853569 2.728393 2.737251 2.159563 39 H 8.227490 6.870788 5.070039 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449035 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151345 6.480841 6.206921 7.346633 43 H 3.051539 4.062906 6.029332 6.066406 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717997 2.453081 1.434282 2.453908 3.719632 32 H 11.931968 13.254924 13.654644 12.787391 11.411862 33 H 11.073928 12.193842 12.177021 11.026335 9.779111 34 H 6.997243 8.275416 8.737828 8.029931 6.705463 35 H 8.162109 9.020692 8.931279 7.955797 6.972176 36 H 6.257556 7.314511 7.289795 6.190091 4.902504 37 H 2.915355 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624319 9.729926 9.737914 8.631979 7.368874 43 H 8.451763 9.652884 9.877447 8.943523 7.634835 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464031 4.163097 0.000000 34 H 10.130259 5.620927 6.059266 0.000000 35 H 10.053593 8.144787 6.989097 4.186854 0.000000 36 H 8.603518 6.919808 4.897446 3.974545 5.127152 37 H 6.632545 9.730288 9.760054 5.053163 7.592920 38 H 4.580538 11.775564 11.293626 6.878030 8.504230 39 H 2.671744 14.059966 13.175706 9.049521 9.917645 40 H 2.673083 13.269106 11.201510 8.647814 8.139734 41 H 4.596757 10.792084 8.889408 6.311554 6.322122 42 H 11.039104 5.196736 2.577366 4.781784 6.217926 43 H 11.230183 4.791357 3.556577 4.774095 7.295311 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621719 2.248050 0.000000 39 H 8.318563 4.700132 2.453234 0.000000 40 H 6.499434 6.335959 4.949131 4.294179 0.000000 41 H 4.083133 4.785243 4.287364 4.948671 2.478736 42 H 2.504247 7.485125 8.874397 10.706404 8.879194 43 H 3.185299 6.905721 8.515493 10.536021 9.359229 41 42 43 41 H 0.000000 42 H 6.531310 0.000000 43 H 6.982080 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572939399 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000048 -0.000039 0.000025 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2113 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3339 3232. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 5 cycles NFock= 5 Conv=0.19D-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 -0.000000788 0.000000215 -0.000000361 2 9 0.000000264 0.000001368 -0.000000227 3 9 0.000000732 -0.000000178 0.000000384 4 8 -0.000000591 -0.000000080 0.000000280 5 1 -0.000000385 -0.000000149 -0.000000279 6 7 0.000000349 -0.000000454 0.000000196 7 7 -0.000000200 -0.000000375 0.000000151 8 7 0.000000118 -0.000000748 -0.000000183 9 7 -0.000000187 -0.000000103 -0.000000028 10 7 -0.000000027 -0.000000048 -0.000000332 11 6 0.000000105 -0.000000153 0.000000097 12 6 0.000000586 -0.000000653 0.000000454 13 6 0.000000103 -0.000000695 0.000000305 14 6 0.000000066 -0.000000484 -0.000000062 15 6 0.000000093 0.000000274 0.000000154 16 6 0.000000132 0.000000553 -0.000000149 17 6 0.000000736 0.000001216 -0.000000094 18 6 0.000000795 0.000000656 0.000000055 19 6 0.000001057 0.000000499 0.000000215 20 6 0.000001073 0.000000146 0.000000174 21 6 0.000000074 -0.000000252 0.000000155 22 6 -0.000000290 -0.000000145 -0.000000054 23 6 -0.000000839 0.000000158 -0.000000193 24 6 -0.000000445 0.000000103 -0.000000232 25 6 -0.000000411 0.000000052 -0.000000115 26 6 -0.000000773 0.000000172 -0.000000188 27 6 -0.000000656 -0.000000029 -0.000000409 28 6 -0.000000194 0.000000059 -0.000000214 29 6 0.000000158 -0.000000113 -0.000000119 30 6 0.000000037 -0.000000036 0.000000009 31 6 -0.000000330 0.000000189 0.000000556 32 1 -0.000000204 -0.000000151 -0.000000034 33 1 0.000000803 -0.000000890 0.000000336 34 1 -0.000000197 0.000000680 -0.000000195 35 1 0.000001164 0.000001191 0.000000038 36 1 0.000000318 -0.000000473 0.000000179 37 1 -0.000001152 0.000000288 -0.000000440 38 1 -0.000001059 0.000000285 -0.000000367 39 1 -0.000000952 0.000000254 -0.000000303 40 1 0.000000427 -0.000000145 0.000000188 41 1 0.000000264 -0.000000191 0.000000157 42 1 0.000000440 -0.000000872 0.000000300 43 1 -0.000000215 -0.000000941 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001368 RMS 0.000000470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000077 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= -8.41D-11 DEPred=-2.81D-11 R= 2.99D+00 Trust test= 2.99D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-3.98859520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49342 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 -0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R20 2.06580 -0.00000 0.00000 -0.00000 -0.00000 2.06580 R21 2.94621 0.00000 0.00000 0.00000 0.00000 2.94621 R22 2.77978 -0.00000 0.00000 -0.00000 -0.00000 2.77978 R23 2.80287 0.00000 0.00000 -0.00000 -0.00000 2.80287 R24 2.78383 0.00000 0.00000 0.00000 0.00000 2.78383 R25 2.97925 -0.00000 0.00000 -0.00000 -0.00000 2.97925 R26 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74146 -0.00000 0.00000 -0.00000 -0.00000 2.74146 R29 2.53896 0.00000 0.00000 0.00000 0.00000 2.53896 R30 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51025 0.00000 0.00000 0.00000 0.00000 2.51026 R32 2.79126 -0.00000 0.00000 -0.00000 -0.00000 2.79126 R33 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R34 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78647 -0.00000 0.00000 0.00000 0.00000 2.78647 R37 2.64364 0.00000 0.00000 0.00000 0.00000 2.64364 R38 2.64221 0.00000 0.00000 0.00000 0.00000 2.64221 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R41 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R44 2.71040 0.00000 0.00000 0.00000 0.00000 2.71040 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R47 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A1 1.55224 -0.00000 0.00000 -0.00000 -0.00000 1.55224 A2 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A3 1.79634 -0.00000 0.00000 -0.00000 -0.00000 1.79634 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.90655 0.00000 0.00000 0.00000 0.00000 1.90655 A6 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A7 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28238 A8 1.95571 -0.00000 0.00000 -0.00000 -0.00000 1.95571 A9 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A11 2.12562 -0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 0.00000 0.00000 -0.00000 -0.00000 1.92730 A13 2.21085 -0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 -0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A22 2.01142 -0.00000 0.00000 -0.00000 -0.00000 2.01142 A23 2.00318 -0.00000 0.00000 -0.00000 -0.00000 2.00318 A24 2.12862 0.00000 0.00000 0.00000 0.00000 2.12862 A25 2.10606 0.00000 0.00000 0.00000 0.00000 2.10606 A26 2.03719 -0.00000 0.00000 -0.00000 -0.00000 2.03719 A27 2.14979 0.00000 0.00000 0.00000 0.00000 2.14979 A28 1.94103 -0.00000 0.00000 0.00000 0.00000 1.94103 A29 2.08288 -0.00000 0.00000 0.00000 0.00000 2.08288 A30 2.10259 0.00000 0.00000 -0.00000 -0.00000 2.10259 A31 2.10252 0.00000 0.00000 -0.00000 -0.00000 2.10252 A32 2.08094 -0.00000 0.00000 0.00000 0.00000 2.08094 A33 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A34 2.11024 -0.00000 0.00000 -0.00000 -0.00000 2.11024 A35 2.07335 -0.00000 0.00000 -0.00000 -0.00000 2.07335 A36 2.08325 0.00000 0.00000 0.00000 0.00000 2.08326 A37 2.01875 -0.00000 0.00000 0.00000 0.00000 2.01875 A38 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 A39 2.17806 -0.00000 0.00000 -0.00000 -0.00000 2.17806 A40 2.15312 0.00000 0.00000 -0.00000 -0.00000 2.15312 A41 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A42 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A43 2.09038 -0.00000 0.00000 0.00000 0.00000 2.09038 A44 2.18802 -0.00000 0.00000 -0.00000 -0.00000 2.18802 A45 2.02983 0.00000 0.00000 -0.00000 -0.00000 2.02983 A46 2.15340 -0.00000 0.00000 -0.00000 -0.00000 2.15340 A47 1.93343 0.00000 0.00000 -0.00000 -0.00000 1.93343 A48 1.93634 0.00000 0.00000 0.00000 0.00000 1.93634 A49 1.98940 0.00000 0.00000 0.00000 0.00000 1.98940 A50 2.19586 -0.00000 0.00000 -0.00000 -0.00000 2.19586 A51 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A52 1.93484 -0.00000 0.00000 -0.00000 -0.00000 1.93484 A53 2.10138 -0.00000 0.00000 -0.00000 -0.00000 2.10138 A54 2.24696 0.00000 0.00000 0.00000 0.00000 2.24696 A55 1.99251 0.00000 0.00000 0.00000 0.00000 1.99251 A56 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 A57 2.21398 -0.00000 0.00000 -0.00000 -0.00000 2.21398 A58 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A59 2.08784 0.00000 0.00000 0.00000 0.00000 2.08784 A60 2.07356 0.00000 0.00000 0.00000 0.00000 2.07356 A61 2.10924 0.00000 0.00000 -0.00000 -0.00000 2.10924 A62 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A63 2.07369 -0.00000 0.00000 0.00000 0.00000 2.07369 A64 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A65 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A66 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A67 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A68 2.09459 0.00000 0.00000 0.00000 0.00000 2.09459 A69 2.09694 0.00000 0.00000 -0.00000 -0.00000 2.09694 A70 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A71 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A72 2.09997 0.00000 0.00000 -0.00000 -0.00000 2.09997 A73 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A74 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A75 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A76 3.14094 0.00000 0.00000 0.00000 0.00000 3.14095 A77 3.14204 -0.00000 0.00000 -0.00000 -0.00000 3.14204 D1 0.01125 -0.00000 0.00000 -0.00000 -0.00000 0.01125 D2 3.12924 -0.00000 0.00000 -0.00000 -0.00000 3.12924 D3 -0.01016 0.00000 0.00000 0.00000 0.00000 -0.01016 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3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D97 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D100 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D101 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D103 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14043 D104 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D105 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D108 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 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 0.000010 0.000004 NO Predicted change in Energy=-4.121631D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681369 5.296133 7.291140 2 9 0 -1.137527 7.905045 3.756143 3 9 0 3.818378 9.714337 3.895168 4 8 0 3.133387 5.687218 4.876691 5 1 0 3.391137 5.429055 3.965711 6 7 0 5.358892 7.366254 0.981250 7 7 0 4.540795 5.973084 2.545039 8 7 0 5.011680 7.104850 3.122679 9 7 0 2.004547 7.550151 8.468184 10 7 0 -0.402252 9.353917 15.460030 11 6 0 4.769135 6.181535 1.262310 12 6 0 5.489060 7.920785 2.171435 13 6 0 4.924411 7.275522 4.563120 14 6 0 3.515674 7.001721 5.052188 15 6 0 2.372618 8.051836 4.905978 16 6 0 1.032756 7.532451 4.538641 17 6 0 0.076651 8.366377 4.096380 18 6 0 0.271850 9.799013 4.214823 19 6 0 1.548668 10.216421 4.189300 20 6 0 2.585999 9.405634 4.365757 21 6 0 3.013398 7.630606 6.283467 22 6 0 2.262693 6.939588 7.351494 23 6 0 1.047640 5.496000 8.873044 24 6 0 1.313247 6.747716 9.348475 25 6 0 0.937735 7.291092 10.666802 26 6 0 0.270507 6.511180 11.617391 27 6 0 -0.076356 7.036757 12.849120 28 6 0 0.242480 8.363436 13.153807 29 6 0 0.909701 9.151793 12.212977 30 6 0 1.251793 8.616348 10.983062 31 6 0 -0.114396 8.912074 14.430052 32 1 0 4.500564 5.453286 0.510665 33 1 0 5.907938 8.892230 2.387987 34 1 0 0.829458 6.475492 4.642598 35 1 0 -0.577636 10.416256 4.500421 36 1 0 3.614118 8.436794 6.691005 37 1 0 0.524770 4.685889 9.358417 38 1 0 0.017972 5.479820 11.399632 39 1 0 -0.593008 6.424971 13.579484 40 1 0 1.156559 10.180327 12.449754 41 1 0 1.768502 9.220247 10.247959 42 1 0 5.254259 8.281102 4.805018 43 1 0 5.585834 6.551655 5.046402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220038 0.000000 3 F 5.968245 5.277676 0.000000 4 O 2.844445 4.941163 4.201224 0.000000 5 H 3.741584 5.165583 4.307105 0.981309 0.000000 6 N 7.591067 7.084757 4.046924 4.790250 4.065933 7 N 5.582119 6.119034 4.042488 2.738452 1.906827 8 N 5.633693 6.233324 2.971553 2.934999 2.478942 9 N 2.563294 5.674673 5.374584 4.200431 5.166618 10 N 9.356166 11.816126 12.316235 11.745317 12.724531 11 C 6.831180 6.639152 4.507390 3.997971 3.126257 12 C 6.899180 6.813457 2.996542 4.225686 3.718794 13 C 4.677327 6.147731 2.759943 2.414291 2.473311 14 C 3.359555 4.914062 2.964558 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484158 2.966557 16 C 3.605283 2.336933 3.596439 2.816347 3.211617 17 C 4.712537 1.342690 3.982211 4.138890 4.430661 18 C 5.632620 2.404963 3.561912 5.053051 5.374807 19 C 5.817925 3.570116 2.343115 4.847424 5.134546 20 C 5.124863 4.060547 1.354810 3.793060 4.076944 21 C 2.870447 4.867531 3.270153 2.402118 3.218929 22 C 1.744284 5.041840 4.697400 2.907092 3.875386 23 C 1.715803 6.063095 7.088766 4.511956 5.438601 24 C 2.544649 6.214490 6.694407 4.943119 5.918669 25 C 3.990984 7.241606 7.747596 6.396771 7.375024 26 C 4.709917 8.107073 9.081868 7.369669 8.334118 27 C 6.083626 9.195773 10.124803 8.699616 9.670737 28 C 6.771235 9.509502 10.016705 9.166795 10.146218 29 C 6.299688 8.789970 8.829654 8.412440 9.382627 30 C 4.983840 7.644813 7.617820 7.029080 7.998678 31 C 8.201456 10.770016 11.273603 10.593135 11.572494 32 H 7.344889 6.952144 5.484231 4.581056 3.628878 33 H 7.405180 7.244650 2.704388 4.915676 4.562574 34 H 3.021823 2.588137 4.470169 2.446276 2.848756 35 H 6.253549 2.678359 4.492657 6.023045 6.396034 36 H 3.736232 5.610196 3.080673 3.329114 4.064904 37 H 2.446172 6.671707 8.122822 5.281421 6.152206 38 H 4.436253 8.101841 9.417600 7.231707 8.163578 39 H 6.781618 9.949128 11.138502 9.495731 10.454180 40 H 7.123348 9.274622 8.971252 9.024808 9.977320 41 H 4.914167 7.233148 6.693584 6.572345 7.514834 42 H 5.277914 6.488180 2.223452 3.351337 3.508537 43 H 4.675471 6.978539 3.801551 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633502 6.149436 0.000000 10 N 15.709127 14.235896 13.659399 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206126 14.606443 13 C 3.609266 2.432315 1.453140 4.883702 12.305921 14 C 4.483623 2.897372 2.443701 3.775356 11.366888 15 C 4.979091 3.820502 3.322888 3.616141 10.990147 16 C 5.603401 4.325784 4.244953 4.047963 11.164843 17 C 6.213401 5.297461 5.185947 4.847234 11.416528 18 C 6.500178 5.970746 5.560331 5.113776 11.274183 19 C 5.738714 5.446313 4.776191 5.062180 11.470804 20 C 4.827308 4.349557 3.566901 4.539913 11.489787 21 C 5.803855 4.365337 3.776259 2.407746 9.942121 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185051 7.243852 7.167197 2.301982 7.770077 24 C 9.314521 7.569932 7.250276 1.377211 6.861947 25 C 10.647169 8.982328 8.575868 2.457462 5.387564 26 C 11.821604 10.041538 9.746348 3.742173 4.826969 27 C 13.057443 11.341233 10.977085 4.877123 3.506036 28 C 13.241722 11.693386 11.178231 5.071625 2.591407 29 C 12.212090 10.805464 10.180851 4.217513 3.507909 30 C 10.884267 9.434226 8.843473 2.833378 4.829400 31 C 14.601943 13.098168 12.545892 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348906 14.522739 34 H 5.891919 4.292574 4.494132 4.143770 11.261406 35 H 7.545161 7.054335 6.641087 5.534019 11.012372 36 H 6.065608 4.910971 4.057119 2.556407 9.688556 37 H 10.036435 8.012955 8.054078 3.344586 7.738187 38 H 11.858616 9.955052 9.802337 4.101968 5.627792 39 H 13.965194 12.178633 11.883583 5.842834 3.485910 40 H 12.534162 11.280840 10.550586 4.846629 3.489212 41 H 10.109407 8.807080 8.109422 2.452047 5.647629 42 H 3.933077 3.308094 2.067046 4.951131 12.111000 43 H 4.152173 2.771943 2.082400 5.052841 12.335051 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745275 4.148145 2.689212 1.559069 0.000000 16 C 5.149742 5.060940 3.900204 2.590422 1.483215 17 C 5.901262 5.761783 4.990850 3.821352 2.454760 18 C 6.482982 5.909523 5.304305 4.364450 2.818431 19 C 5.934558 4.986824 4.492691 3.866262 2.424448 20 C 4.979185 3.930343 3.169306 2.667261 1.473139 21 C 5.513115 4.808526 2.595698 1.470995 1.576550 22 C 6.628352 6.181035 3.869447 2.619280 2.688815 23 C 8.499574 8.397462 6.063950 4.791381 4.901579 24 C 8.811912 8.385906 6.018198 4.834593 4.749608 25 C 10.215440 9.658278 7.290320 6.184933 5.985375 26 C 11.294867 10.883307 8.485622 7.339866 7.199691 27 C 12.588262 12.073455 9.681036 8.584641 8.373850 28 C 12.909648 12.179288 9.843980 8.843320 8.524158 29 C 11.984772 11.104885 8.840735 7.917752 7.532746 30 C 10.620407 9.802195 7.516754 6.550378 6.205311 31 C 14.307137 13.514995 11.199296 10.235780 9.880954 32 H 1.080485 3.134299 4.463472 4.898274 5.531671 33 H 3.148315 1.079842 2.883101 4.049063 4.420975 34 H 5.199405 5.468767 4.173129 2.767750 2.221615 35 H 7.550244 6.961060 6.335666 5.358981 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004135 5.731684 5.879486 38 H 11.217453 11.002306 8.604393 7.405414 7.370697 39 H 13.435945 13.014323 10.604724 9.483074 9.309744 40 H 12.417727 11.380683 9.210516 8.390051 7.932077 41 H 9.948842 8.986735 6.786687 5.913587 5.501537 42 H 4.146601 2.668467 1.085590 2.172690 2.892509 43 H 3.888874 3.185799 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635576 2.647831 22 C 3.126719 4.172562 4.688121 4.609440 3.885940 23 C 4.788988 5.656713 6.388803 6.668648 6.161771 24 C 4.881495 5.633270 6.062121 6.221288 5.788947 25 C 6.133649 6.713281 6.954215 7.133640 6.847717 26 C 7.192546 7.748867 8.099868 8.398753 8.144050 27 C 8.398804 8.854476 9.072067 9.367147 9.201475 28 C 8.691155 9.058945 9.053573 9.246733 9.154675 29 C 7.844288 8.196950 8.049610 8.119181 8.028279 30 C 6.538607 6.990696 6.940321 6.985956 6.796455 31 C 10.052828 10.349834 10.260934 10.456583 10.431959 32 H 5.707294 6.396441 7.105502 6.703245 5.843659 33 H 5.499246 6.099101 5.993753 4.899126 3.900056 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376972 3.700228 2.720746 37 H 5.620606 6.437068 7.257037 7.639040 7.172957 38 H 7.233000 7.853225 8.386976 8.761696 8.454713 39 H 9.252376 9.702925 9.991448 10.350721 10.192311 40 H 8.343398 8.616001 8.291092 8.269834 8.245875 41 H 5.998858 6.436876 6.242890 6.143944 5.941630 42 H 4.295639 5.226572 5.241830 4.225632 2.928674 43 H 4.685114 5.877657 6.282936 5.519406 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472915 5.509851 4.953685 3.761356 2.419432 30 C 5.114796 4.125740 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704826 4.230439 32 H 6.346466 7.349428 9.047314 9.483745 10.918718 33 H 5.014461 6.460419 8.787083 8.611534 9.788020 34 H 2.965861 3.099623 4.347836 4.738506 6.080128 35 H 4.882072 5.318205 6.780138 6.366887 7.077235 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306631 4.853568 2.728393 2.737251 2.159563 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719562 4.034854 2.670156 2.141784 42 H 2.762321 4.151344 6.480839 6.206920 7.346633 43 H 3.051539 4.062906 6.029328 6.066406 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254925 13.654644 12.787390 11.411861 33 H 11.073930 12.193844 12.177024 11.026340 9.779116 34 H 6.997244 8.275416 8.737823 8.029923 6.705454 35 H 8.162121 9.020701 8.931279 7.955787 6.972167 36 H 6.257555 7.314511 7.289796 6.190094 4.902507 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624316 9.729924 9.737915 8.631983 7.368878 43 H 8.451759 9.652881 9.877449 8.943530 7.634841 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464035 4.163096 0.000000 34 H 10.130254 5.620925 6.059278 0.000000 35 H 10.053593 8.144774 6.989113 4.186854 0.000000 36 H 8.603520 6.919806 4.897448 3.974545 5.127156 37 H 6.632546 9.730290 9.760056 5.053164 7.592927 38 H 4.580539 11.775565 11.293626 6.878036 8.504249 39 H 2.671745 14.059967 13.175707 9.049524 9.917660 40 H 2.673083 13.269105 11.201516 8.647802 8.139717 41 H 4.596757 10.792083 8.889414 6.311541 6.322103 42 H 11.039106 5.196736 2.577365 4.781785 6.217930 43 H 11.230187 4.791360 3.556573 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621716 2.248051 0.000000 39 H 8.318562 4.700132 2.453234 0.000000 40 H 6.499438 6.335959 4.949131 4.294179 0.000000 41 H 4.083138 4.785243 4.287364 4.948672 2.478736 42 H 2.504247 7.485123 8.874391 10.706400 8.879200 43 H 3.185299 6.905717 8.515483 10.536015 9.359240 41 42 43 41 H 0.000000 42 H 6.531317 0.000000 43 H 6.982092 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572067925 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2270 213. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2104 372. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 3 cycles NFock= 3 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 -0.000000786 0.000000130 -0.000000225 2 9 0.000000415 0.000001440 -0.000000246 3 9 0.000000970 -0.000000308 0.000000341 4 8 -0.000000434 -0.000000129 -0.000000205 5 1 -0.000000507 -0.000000126 -0.000000092 6 7 0.000000404 -0.000000467 0.000000266 7 7 -0.000000121 -0.000000367 0.000000021 8 7 0.000000141 -0.000000539 0.000000290 9 7 -0.000000100 -0.000000076 -0.000000059 10 7 -0.000000137 0.000000065 0.000000113 11 6 -0.000000041 -0.000000385 0.000000065 12 6 0.000000437 -0.000000642 0.000000246 13 6 0.000000092 -0.000000689 0.000000140 14 6 -0.000000099 -0.000000255 0.000000085 15 6 0.000000419 0.000000146 0.000000079 16 6 0.000000215 0.000000608 -0.000000068 17 6 0.000000328 0.000000844 -0.000000081 18 6 0.000001018 0.000001037 0.000000035 19 6 0.000001147 0.000000372 0.000000223 20 6 0.000000769 0.000000146 0.000000182 21 6 0.000000046 -0.000000173 0.000000019 22 6 -0.000000226 -0.000000077 -0.000000064 23 6 -0.000000877 0.000000151 -0.000000334 24 6 -0.000000506 0.000000005 -0.000000108 25 6 -0.000000406 0.000000035 -0.000000140 26 6 -0.000000770 0.000000178 -0.000000225 27 6 -0.000000666 0.000000309 -0.000000179 28 6 -0.000000259 0.000000042 -0.000000035 29 6 0.000000051 -0.000000163 0.000000162 30 6 0.000000022 -0.000000054 0.000000075 31 6 -0.000000078 -0.000000087 -0.000000392 32 1 -0.000000180 -0.000000166 -0.000000013 33 1 0.000000786 -0.000000788 0.000000449 34 1 -0.000000198 0.000000652 -0.000000222 35 1 0.000001115 0.000001137 0.000000068 36 1 0.000000285 -0.000000471 0.000000212 37 1 -0.000001176 0.000000319 -0.000000399 38 1 -0.000001099 0.000000281 -0.000000402 39 1 -0.000000942 0.000000290 -0.000000373 40 1 0.000000444 -0.000000241 0.000000170 41 1 0.000000310 -0.000000204 0.000000122 42 1 0.000000389 -0.000000815 0.000000319 43 1 -0.000000194 -0.000000963 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001440 RMS 0.000000460 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 0.000000052 Search for a local minimum. Step number 208 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -9.09D-13 DEPred=-4.12D-12 R= 2.21D-01 Trust test= 2.21D-01 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-6.14388232D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49342 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05147 0.00000 0.00000 -0.00000 -0.00000 2.05147 R20 2.06580 0.00000 0.00000 -0.00000 -0.00000 2.06580 R21 2.94621 -0.00000 0.00000 -0.00000 -0.00000 2.94621 R22 2.77978 -0.00000 0.00000 0.00000 0.00000 2.77978 R23 2.80287 0.00000 0.00000 0.00000 0.00000 2.80287 R24 2.78383 -0.00000 0.00000 -0.00000 -0.00000 2.78383 R25 2.97925 0.00000 0.00000 0.00000 0.00000 2.97925 R26 2.53897 0.00000 0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74146 0.00000 0.00000 0.00000 0.00000 2.74146 R29 2.53896 0.00000 0.00000 -0.00000 -0.00000 2.53896 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51026 -0.00000 0.00000 -0.00000 -0.00000 2.51025 R32 2.79126 0.00000 0.00000 -0.00000 -0.00000 2.79126 R33 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R34 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78647 0.00000 0.00000 0.00000 0.00000 2.78647 R37 2.64364 0.00000 0.00000 -0.00000 -0.00000 2.64364 R38 2.64221 0.00000 0.00000 0.00000 0.00000 2.64221 R39 2.61418 -0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R41 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R44 2.71040 -0.00000 0.00000 -0.00000 -0.00000 2.71040 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R47 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A1 1.55224 0.00000 0.00000 0.00000 0.00000 1.55224 A2 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A3 1.79634 0.00000 0.00000 0.00000 0.00000 1.79634 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.90655 -0.00000 0.00000 -0.00000 -0.00000 1.90655 A6 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A7 2.28238 0.00000 0.00000 0.00000 0.00000 2.28238 A8 1.95571 0.00000 0.00000 0.00000 0.00000 1.95571 A9 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A10 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A11 2.12562 0.00000 0.00000 0.00000 0.00000 2.12562 A12 1.92730 -0.00000 0.00000 0.00000 0.00000 1.92730 A13 2.21085 0.00000 0.00000 0.00000 0.00000 2.21085 A14 2.14501 -0.00000 0.00000 -0.00000 -0.00000 2.14501 A15 1.93301 -0.00000 0.00000 -0.00000 -0.00000 1.93301 A16 1.88749 0.00000 0.00000 0.00000 0.00000 1.88749 A17 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A18 1.95813 -0.00000 0.00000 -0.00000 -0.00000 1.95813 A19 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A20 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A21 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A22 2.01142 -0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 0.00000 0.00000 0.00000 0.00000 2.00318 A24 2.12862 -0.00000 0.00000 -0.00000 -0.00000 2.12862 A25 2.10606 -0.00000 0.00000 -0.00000 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2.45207 0.00000 0.00000 0.00000 0.00000 2.45207 D42 -0.06818 0.00000 0.00000 -0.00000 -0.00000 -0.06818 D43 0.09740 -0.00000 0.00000 0.00000 0.00000 0.09740 D44 2.66497 -0.00000 0.00000 0.00000 0.00000 2.66497 D45 -2.35370 -0.00000 0.00000 -0.00000 -0.00000 -2.35370 D46 0.21386 -0.00000 0.00000 -0.00000 -0.00000 0.21386 D47 -2.87498 0.00000 0.00000 -0.00001 -0.00001 -2.87498 D48 0.27997 0.00000 0.00000 -0.00001 -0.00001 0.27997 D49 -0.28336 -0.00000 0.00000 -0.00000 -0.00000 -0.28336 D50 2.87159 -0.00000 0.00000 -0.00000 -0.00000 2.87159 D51 2.28867 0.00000 0.00000 -0.00001 -0.00001 2.28867 D52 -0.83956 -0.00000 0.00000 -0.00001 -0.00001 -0.83957 D53 0.07754 0.00000 0.00000 0.00001 0.00001 0.07754 D54 3.06492 0.00000 0.00000 0.00001 0.00001 3.06493 D55 -2.47239 0.00000 0.00000 0.00000 0.00000 -2.47238 D56 0.51500 0.00000 0.00000 0.00000 0.00000 0.51500 D57 1.24608 -0.00000 0.00000 0.00001 0.00001 1.24609 D58 -2.04972 -0.00000 0.00000 0.00001 0.00001 -2.04971 D59 -0.19970 -0.00000 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0.00000 0.00000 -0.00092 D96 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D97 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00097 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13839 0.00000 0.00000 0.00001 0.00001 3.13840 D100 -0.00201 0.00000 0.00000 0.00001 0.00001 -0.00201 D101 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D102 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D103 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D104 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D105 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00045 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000356 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-4.208265D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681373 5.296138 7.291140 2 9 0 -1.137535 7.904991 3.756132 3 9 0 3.818346 9.714345 3.895150 4 8 0 3.133409 5.687225 4.876697 5 1 0 3.391173 5.429055 3.965723 6 7 0 5.358884 7.366259 0.981251 7 7 0 4.540840 5.973078 2.545058 8 7 0 5.011686 7.104868 3.122684 9 7 0 2.004544 7.550158 8.468183 10 7 0 -0.402218 9.353906 15.460046 11 6 0 4.769170 6.181522 1.262326 12 6 0 5.489034 7.920809 2.171429 13 6 0 4.924410 7.275553 4.563123 14 6 0 3.515677 7.001734 5.052189 15 6 0 2.372607 8.051831 4.905969 16 6 0 1.032752 7.532427 4.538632 17 6 0 0.076636 8.366339 4.096370 18 6 0 0.271816 9.798979 4.214809 19 6 0 1.548629 10.216402 4.189284 20 6 0 2.585970 9.405629 4.365743 21 6 0 3.013388 7.630618 6.283464 22 6 0 2.262691 6.939596 7.351493 23 6 0 1.047642 5.496005 8.873043 24 6 0 1.313245 6.747722 9.348475 25 6 0 0.937736 7.291096 10.666803 26 6 0 0.270412 6.511216 11.617351 27 6 0 -0.076442 7.036790 12.849084 28 6 0 0.242497 8.363435 13.153815 29 6 0 0.909811 9.151760 12.213024 30 6 0 1.251893 8.616318 10.983106 31 6 0 -0.114369 8.912068 14.430064 32 1 0 4.500624 5.453254 0.510691 33 1 0 5.907876 8.892272 2.387969 34 1 0 0.829469 6.475465 4.642590 35 1 0 -0.577677 10.416211 4.500408 36 1 0 3.614095 8.436817 6.691000 37 1 0 0.524782 4.685889 9.358420 38 1 0 0.017789 5.479886 11.399555 39 1 0 -0.593168 6.425029 13.579416 40 1 0 1.156747 10.180267 12.449835 41 1 0 1.768672 9.220193 10.248032 42 1 0 5.254241 8.281141 4.805012 43 1 0 5.585844 6.551701 5.046413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220023 0.000000 3 F 5.968245 5.277674 0.000000 4 O 2.844449 4.941165 4.201223 0.000000 5 H 3.741588 5.165596 4.307106 0.981309 0.000000 6 N 7.591060 7.084748 4.046921 4.790240 4.065922 7 N 5.582122 6.119063 4.042502 2.738451 1.906826 8 N 5.633694 6.233327 2.971554 2.934996 2.478936 9 N 2.563294 5.674680 5.374590 4.200432 5.166620 10 N 9.356166 11.816160 12.316245 11.745317 12.724532 11 C 6.831177 6.639170 4.507401 3.997965 3.126249 12 C 6.899175 6.813439 2.996529 4.225677 3.718783 13 C 4.677334 6.147732 2.759941 2.414291 2.473308 14 C 3.359558 4.914063 2.964558 1.380167 1.915522 15 C 3.709540 3.696591 2.424019 2.484157 2.966562 16 C 3.605273 2.336933 3.596438 2.816348 3.211626 17 C 4.712522 1.342690 3.982211 4.138892 4.430673 18 C 5.632605 2.404963 3.561912 5.053052 5.374818 19 C 5.817914 3.570115 2.343115 4.847423 5.134553 20 C 5.124857 4.060546 1.354811 3.793059 4.076948 21 C 2.870448 4.867530 3.270156 2.402118 3.218931 22 C 1.744284 5.041840 4.697403 2.907094 3.875389 23 C 1.715803 6.063085 7.088767 4.511959 5.438604 24 C 2.544649 6.214490 6.694411 4.943121 5.918672 25 C 3.990984 7.241615 7.747601 6.396773 7.375026 26 C 4.709918 8.107015 9.081864 7.369676 8.334124 27 C 6.083627 9.195731 10.124801 8.699621 9.670742 28 C 6.771235 9.509527 10.016713 9.166796 10.146220 29 C 6.299688 8.790056 8.829672 8.412436 9.382625 30 C 4.983840 7.644901 7.617838 7.029076 7.998676 31 C 8.201456 10.770046 11.273611 10.593134 11.572494 32 H 7.344886 6.952175 5.484247 4.581051 3.628872 33 H 7.405173 7.244612 2.704355 4.915665 4.562562 34 H 3.021815 2.588138 4.470167 2.446277 2.848763 35 H 6.253529 2.678360 4.492658 6.023044 6.396044 36 H 3.736234 5.610194 3.080677 3.329115 4.064905 37 H 2.446171 6.671698 8.122823 5.281425 6.152209 38 H 4.436255 8.101718 9.417589 7.231719 8.163588 39 H 6.781618 9.949047 11.138495 9.495738 10.454187 40 H 7.123348 9.274756 8.971278 9.024802 9.977316 41 H 4.914167 7.233296 6.693614 6.572337 7.514828 42 H 5.277921 6.488177 2.223447 3.351338 3.508535 43 H 4.675482 6.978542 3.801548 2.605871 2.691617 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206069 6.633505 6.149435 0.000000 10 N 15.709123 14.235895 13.659393 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439640 12 C 1.319465 2.198256 1.341084 7.206120 14.606435 13 C 3.609266 2.432314 1.453140 4.883700 12.305911 14 C 4.483618 2.897378 2.443700 3.775355 11.366886 15 C 4.979083 3.820516 3.322887 3.616146 10.990159 16 C 5.603391 4.325805 4.244953 4.047971 11.164865 17 C 6.213395 5.297489 5.185951 4.847240 11.416554 18 C 6.500176 5.970775 5.560336 5.113779 11.274207 19 C 5.738713 5.446338 4.776195 5.062183 11.470823 20 C 4.827305 4.349577 3.566902 4.539917 11.489800 21 C 5.803852 4.365343 3.776259 2.407746 9.942120 22 C 7.095663 5.406101 5.046495 1.298624 8.870133 23 C 9.185045 7.243855 7.167198 2.301982 7.770077 24 C 9.314517 7.569935 7.250275 1.377212 6.861946 25 C 10.647165 8.982331 8.575866 2.457462 5.387563 26 C 11.821602 10.041546 9.746357 3.742175 4.826968 27 C 13.057441 11.341240 10.977091 4.877124 3.506034 28 C 13.241718 11.693386 11.178226 5.071625 2.591407 29 C 12.212084 10.805460 10.180837 4.217512 3.507910 30 C 10.884260 9.434222 8.843458 2.833376 4.829400 31 C 14.601938 13.098168 12.545886 6.472142 1.157126 32 H 2.148866 2.100115 3.132334 8.599366 16.209138 33 H 2.146850 3.227252 2.130205 7.348896 14.522726 34 H 5.891903 4.292588 4.494130 4.143782 11.261430 35 H 7.545160 7.054363 6.641091 5.534019 11.012399 36 H 6.065609 4.910977 4.057120 2.556404 9.688549 37 H 10.036428 8.012957 8.054078 3.344586 7.738187 38 H 11.858616 9.955067 9.802356 4.101971 5.627790 39 H 13.965193 12.178643 11.883595 5.842836 3.485907 40 H 12.534154 11.280831 10.550563 4.846627 3.489213 41 H 10.109398 8.807070 8.109398 2.452043 5.647630 42 H 3.933079 3.308094 2.067046 4.951129 12.110990 43 H 4.152175 2.771933 2.082399 5.052835 12.335031 11 12 13 14 15 11 C 0.000000 12 C 2.090405 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075175 3.610764 1.516144 0.000000 15 C 4.745281 4.148131 2.689210 1.559067 0.000000 16 C 5.149751 5.060923 3.900203 2.590423 1.483216 17 C 5.901280 5.761766 4.990851 3.821353 2.454761 18 C 6.483004 5.909508 5.304304 4.364449 2.818431 19 C 5.934578 4.986810 4.492688 3.866260 2.424448 20 C 4.979199 3.930329 3.169304 2.667260 1.473139 21 C 5.513117 4.808520 2.595698 1.470995 1.576551 22 C 6.628352 6.181029 3.869447 2.619281 2.688816 23 C 8.499571 8.397457 6.063954 4.791383 4.901577 24 C 8.811912 8.385901 6.018198 4.834594 4.749611 25 C 10.215440 9.658273 7.290317 6.184933 5.985380 26 C 11.294868 10.883309 8.485637 7.339871 7.199678 27 C 12.588263 12.073455 9.681047 8.584644 8.373841 28 C 12.909648 12.179281 9.843972 8.843319 8.524167 29 C 11.984771 11.104871 8.840710 7.917747 7.532773 30 C 10.620406 9.802181 7.516729 6.550372 6.205339 31 C 14.307136 13.514986 11.199286 10.235778 9.880964 32 H 1.080485 3.134299 4.463471 4.898277 5.531684 33 H 3.148315 1.079842 2.883102 4.049051 4.420949 34 H 5.199407 5.468748 4.173129 2.767751 2.221615 35 H 7.550267 6.961046 6.335664 5.358979 3.802493 36 H 5.990913 4.920181 2.755598 2.180562 2.208131 37 H 9.262747 9.314577 7.004139 5.731686 5.879485 38 H 11.217456 11.002316 8.604427 7.405424 7.370667 39 H 13.435947 13.014327 10.604744 9.483080 9.309726 40 H 12.417726 11.380663 9.210477 8.390042 7.932117 41 H 9.948840 8.986713 6.786642 5.913576 5.501586 42 H 4.146603 2.668469 1.085590 2.172690 2.892505 43 H 3.888869 3.185806 1.093172 2.118527 3.548944 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352193 1.328370 0.000000 21 C 2.641401 3.734860 4.061692 3.635573 2.647830 22 C 3.126721 4.172560 4.688117 4.609437 3.885940 23 C 4.788983 5.656702 6.388790 6.668639 6.161767 24 C 4.881498 5.633270 6.062117 6.221286 5.788948 25 C 6.133657 6.713287 6.954218 7.133643 6.847721 26 C 7.192517 7.748818 8.099815 8.398716 8.144032 27 C 8.398784 8.854441 9.072026 9.367119 9.201462 28 C 8.691171 9.058964 9.053589 9.246745 9.154685 29 C 7.844339 8.197020 8.049682 8.119234 8.028311 30 C 6.538661 6.990769 6.940394 6.986010 6.796489 31 C 10.052847 10.349857 10.260954 10.456598 10.431970 32 H 5.707311 6.396470 7.105536 6.703275 5.843680 33 H 5.499214 6.099065 5.993716 4.899090 3.900023 34 H 1.081341 2.107253 3.397016 3.836312 3.427507 35 H 3.303204 2.189371 1.088201 2.158217 3.323864 36 H 3.480509 4.387561 4.376966 3.700224 2.720746 37 H 5.620602 6.437058 7.257025 7.639032 7.172954 38 H 7.232935 7.853126 8.386875 8.761625 8.454676 39 H 9.252336 9.702860 9.991376 10.350671 10.192285 40 H 8.343475 8.616110 8.291208 8.269921 8.245926 41 H 5.998949 6.437002 6.243024 6.144045 5.941691 42 H 4.295637 5.226569 5.241825 4.225626 2.928669 43 H 4.685116 5.877658 6.282935 5.519402 4.196124 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540080 1.474535 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280594 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214923 4.270556 2.796158 29 C 6.472913 5.509850 4.953687 3.761357 2.419432 30 C 5.114793 4.125739 3.772326 2.483433 1.398198 31 C 8.819982 7.723162 6.625726 5.704825 4.230439 32 H 6.346470 7.349430 9.047312 9.483747 10.918720 33 H 5.014450 6.460408 8.787075 8.611525 9.788010 34 H 2.965864 3.099628 4.347836 4.738513 6.080141 35 H 4.882066 5.318197 6.780120 6.366879 7.077234 36 H 1.084846 2.122313 4.471731 3.899888 4.927737 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306636 4.853571 2.728392 2.737252 2.159563 39 H 8.227491 6.870789 5.070038 4.651818 3.402507 40 H 6.926180 6.141511 5.894715 4.628747 3.402129 41 H 4.449031 3.719559 4.034855 2.670156 2.141784 42 H 2.762321 4.151345 6.480843 6.206921 7.346631 43 H 3.051538 4.062905 6.029335 6.066405 7.330784 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781389 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717997 2.453081 1.434282 2.453907 3.719632 32 H 11.931968 13.254925 13.654647 12.787396 11.411867 33 H 11.073929 12.193842 12.177012 11.026318 9.779095 34 H 6.997221 8.275403 8.737844 8.029974 6.705508 35 H 8.162053 9.020648 8.931294 7.955872 6.972252 36 H 6.257563 7.314516 7.289790 6.190077 4.902489 37 H 2.915354 4.251228 5.292358 5.314227 4.314692 38 H 1.083926 2.129310 3.382717 3.865241 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624334 9.729937 9.737908 8.631957 7.368851 43 H 8.451786 9.652899 9.877434 8.943484 7.634795 31 32 33 34 35 31 C 0.000000 32 H 15.066868 0.000000 33 H 13.464021 4.163097 0.000000 34 H 10.130277 5.620933 6.059248 0.000000 35 H 10.053614 8.144810 6.989076 4.186854 0.000000 36 H 8.603513 6.919812 4.897442 3.974547 5.127148 37 H 6.632547 9.730287 9.760048 5.053164 7.592910 38 H 4.580537 11.775563 11.293635 6.877978 8.504123 39 H 2.671744 14.059966 13.175710 9.049491 9.917568 40 H 2.673083 13.269112 11.201487 8.647875 8.139858 41 H 4.596757 10.792090 8.889383 6.311625 6.322262 42 H 11.039097 5.196737 2.577366 4.781783 6.217924 43 H 11.230168 4.791353 3.556585 4.774096 7.295310 36 37 38 39 40 36 H 0.000000 37 H 5.543325 0.000000 38 H 6.621734 2.248045 0.000000 39 H 8.318572 4.700131 2.453234 0.000000 40 H 6.499413 6.335963 4.949131 4.294179 0.000000 41 H 4.083105 4.785246 4.287364 4.948671 2.478736 42 H 2.504248 7.485128 8.874427 10.706423 8.879159 43 H 3.185297 6.905723 8.515542 10.536052 9.359170 41 42 43 41 H 0.000000 42 H 6.531269 0.000000 43 H 6.982012 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185732 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3570439169 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000051 -0.000043 0.000028 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1775. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2774 156. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1775. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2865 1862. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 5 cycles NFock= 5 Conv=0.18D-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 -0.000000792 0.000000222 -0.000000408 2 9 0.000000222 0.000001343 -0.000000240 3 9 0.000000718 -0.000000148 0.000000392 4 8 -0.000000576 -0.000000012 0.000000355 5 1 -0.000000374 -0.000000183 -0.000000332 6 7 0.000000332 -0.000000546 0.000000130 7 7 -0.000000233 -0.000000345 0.000000186 8 7 0.000000024 -0.000000833 -0.000000155 9 7 -0.000000225 -0.000000098 0.000000041 10 7 -0.000000011 -0.000000058 -0.000000395 11 6 0.000000140 -0.000000039 0.000000019 12 6 0.000000666 -0.000000683 0.000000500 13 6 0.000000107 -0.000000656 0.000000376 14 6 0.000000119 -0.000000602 -0.000000075 15 6 0.000000007 0.000000296 0.000000225 16 6 0.000000171 0.000000483 -0.000000144 17 6 0.000000810 0.000001355 -0.000000076 18 6 0.000000754 0.000000589 0.000000028 19 6 0.000000963 0.000000516 0.000000228 20 6 0.000001165 0.000000157 0.000000145 21 6 0.000000086 -0.000000239 0.000000062 22 6 -0.000000325 -0.000000204 -0.000000043 23 6 -0.000000818 0.000000176 -0.000000124 24 6 -0.000000444 0.000000131 -0.000000260 25 6 -0.000000407 0.000000056 -0.000000125 26 6 -0.000000741 0.000000154 -0.000000202 27 6 -0.000000650 -0.000000106 -0.000000445 28 6 -0.000000183 0.000000083 -0.000000243 29 6 0.000000169 -0.000000095 -0.000000169 30 6 0.000000027 -0.000000049 -0.000000039 31 6 -0.000000372 0.000000235 0.000000733 32 1 -0.000000210 -0.000000132 -0.000000016 33 1 0.000000809 -0.000000873 0.000000320 34 1 -0.000000197 0.000000710 -0.000000184 35 1 0.000001187 0.000001194 0.000000033 36 1 0.000000337 -0.000000474 0.000000178 37 1 -0.000001146 0.000000289 -0.000000457 38 1 -0.000001054 0.000000291 -0.000000369 39 1 -0.000000965 0.000000243 -0.000000281 40 1 0.000000428 -0.000000126 0.000000194 41 1 0.000000256 -0.000000196 0.000000168 42 1 0.000000436 -0.000000885 0.000000289 43 1 -0.000000206 -0.000000940 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001355 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000101 Search for a local minimum. Step number 209 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 1.59D-11 DEPred=-4.21D-11 R=-3.78D-01 Trust test=-3.78D-01 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-8.43949116D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64532 0.35468 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49342 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 -0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 -0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 R17 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 -0.00000 -0.00000 -0.00000 2.86510 R19 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R20 2.06580 -0.00000 0.00000 -0.00000 0.00000 2.06580 R21 2.94621 0.00000 0.00000 0.00000 0.00000 2.94621 R22 2.77978 -0.00000 -0.00000 -0.00000 -0.00000 2.77978 R23 2.80287 -0.00000 -0.00000 -0.00000 -0.00000 2.80287 R24 2.78383 0.00000 0.00000 0.00000 0.00000 2.78383 R25 2.97925 -0.00000 -0.00000 -0.00000 -0.00000 2.97925 R26 2.53897 -0.00000 0.00000 0.00000 0.00000 2.53897 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74146 -0.00000 -0.00000 -0.00000 -0.00000 2.74146 R29 2.53896 -0.00000 0.00000 0.00000 0.00000 2.53896 R30 2.05640 -0.00000 -0.00000 -0.00000 -0.00000 2.05640 R31 2.51025 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1.87115 A3 1.79634 -0.00000 -0.00000 -0.00000 -0.00000 1.79634 A4 1.79499 -0.00000 -0.00000 -0.00000 -0.00000 1.79499 A5 1.90655 0.00000 0.00000 0.00000 0.00000 1.90655 A6 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A7 2.28238 -0.00000 -0.00000 -0.00000 -0.00000 2.28238 A8 1.95571 -0.00000 -0.00000 -0.00000 -0.00000 1.95571 A9 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 -0.00000 -0.00000 -0.00000 -0.00000 2.15801 A11 2.12562 -0.00000 -0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 0.00000 -0.00000 0.00000 0.00000 1.92730 A13 2.21085 -0.00000 -0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 -0.00000 -0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 -0.00000 -0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 0.00000 -0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 -0.00000 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-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.702865D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681376 5.296135 7.291142 2 9 0 -1.137532 7.905006 3.756137 3 9 0 3.818356 9.714343 3.895158 4 8 0 3.133402 5.687222 4.876696 5 1 0 3.391158 5.429055 3.965719 6 7 0 5.358890 7.366260 0.981250 7 7 0 4.540816 5.973085 2.545048 8 7 0 5.011683 7.104862 3.122681 9 7 0 2.004545 7.550156 8.468183 10 7 0 -0.402233 9.353913 15.460038 11 6 0 4.769152 6.181533 1.262317 12 6 0 5.489050 7.920800 2.171432 13 6 0 4.924411 7.275541 4.563121 14 6 0 3.515676 7.001729 5.052189 15 6 0 2.372611 8.051832 4.905973 16 6 0 1.032754 7.532433 4.538637 17 6 0 0.076641 8.366350 4.096374 18 6 0 0.271826 9.798988 4.214813 19 6 0 1.548641 10.216407 4.189289 20 6 0 2.585979 9.405631 4.365749 21 6 0 3.013393 7.630613 6.283465 22 6 0 2.262694 6.939593 7.351494 23 6 0 1.047645 5.496001 8.873046 24 6 0 1.313247 6.747719 9.348476 25 6 0 0.937736 7.291095 10.666803 26 6 0 0.270443 6.511205 11.617364 27 6 0 -0.076415 7.036780 12.849095 28 6 0 0.242490 8.363436 13.153811 29 6 0 0.909774 9.151771 12.213008 30 6 0 1.251860 8.616329 10.983091 31 6 0 -0.114381 8.912072 14.430059 32 1 0 4.500593 5.453275 0.510677 33 1 0 5.907911 8.892253 2.387979 34 1 0 0.829465 6.475473 4.642596 35 1 0 -0.577665 10.416224 4.500411 36 1 0 3.614105 8.436808 6.691001 37 1 0 0.524785 4.685886 9.358422 38 1 0 0.017849 5.479865 11.399581 39 1 0 -0.593118 6.425011 13.579437 40 1 0 1.156684 10.180288 12.449808 41 1 0 1.768617 9.220210 10.248008 42 1 0 5.254248 8.281125 4.805014 43 1 0 5.585840 6.551683 5.046407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220030 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844446 4.941163 4.201224 0.000000 5 H 3.741585 5.165587 4.307106 0.981309 0.000000 6 N 7.591065 7.084755 4.046924 4.790248 4.065930 7 N 5.582121 6.119044 4.042494 2.738452 1.906827 8 N 5.633694 6.233325 2.971555 2.934998 2.478940 9 N 2.563294 5.674677 5.374586 4.200431 5.166619 10 N 9.356167 11.816146 12.316238 11.745316 12.724531 11 C 6.831180 6.639158 4.507395 3.997969 3.126255 12 C 6.899179 6.813452 2.996539 4.225684 3.718791 13 C 4.677330 6.147731 2.759943 2.414291 2.473310 14 C 3.359556 4.914062 2.964558 1.380167 1.915522 15 C 3.709542 3.696591 2.424019 2.484158 2.966559 16 C 3.605278 2.336933 3.596439 2.816347 3.211620 17 C 4.712530 1.342690 3.982211 4.138890 4.430665 18 C 5.632612 2.404963 3.561912 5.053051 5.374811 19 C 5.817920 3.570116 2.343115 4.847424 5.134549 20 C 5.124860 4.060546 1.354810 3.793060 4.076946 21 C 2.870447 4.867531 3.270154 2.402118 3.218930 22 C 1.744284 5.041840 4.697401 2.907093 3.875387 23 C 1.715803 6.063090 7.088766 4.511957 5.438602 24 C 2.544649 6.214490 6.694407 4.943119 5.918670 25 C 3.990984 7.241611 7.747597 6.396772 7.375025 26 C 4.709917 8.107032 9.081863 7.369673 8.334121 27 C 6.083627 9.195742 10.124799 8.699619 9.670740 28 C 6.771235 9.509517 10.016707 9.166795 10.146218 29 C 6.299688 8.790026 8.829663 8.412437 9.382625 30 C 4.983840 7.644871 7.617830 7.029077 7.998676 31 C 8.201456 10.770034 11.273606 10.593134 11.572494 32 H 7.344888 6.952155 5.484237 4.581055 3.628877 33 H 7.405178 7.244638 2.704378 4.915673 4.562570 34 H 3.021818 2.588137 4.470168 2.446276 2.848758 35 H 6.253540 2.678360 4.492657 6.023045 6.396038 36 H 3.736233 5.610196 3.080674 3.329115 4.064904 37 H 2.446171 6.671704 8.122822 5.281422 6.152206 38 H 4.436254 8.101756 9.417591 7.231714 8.163584 39 H 6.781618 9.949070 11.138495 9.495735 10.454184 40 H 7.123348 9.274710 8.971267 9.024803 9.977317 41 H 4.914167 7.233247 6.693601 6.572339 7.514829 42 H 5.277917 6.488179 2.223451 3.351338 3.508536 43 H 4.675476 6.978540 3.801551 2.605869 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633503 6.149436 0.000000 10 N 15.709125 14.235895 13.659396 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439640 12 C 1.319465 2.198255 1.341084 7.206124 14.606439 13 C 3.609266 2.432315 1.453140 4.883701 12.305915 14 C 4.483621 2.897374 2.443701 3.775355 11.366887 15 C 4.979089 3.820507 3.322888 3.616143 10.990153 16 C 5.603398 4.325791 4.244953 4.047966 11.164855 17 C 6.213399 5.297470 5.185949 4.847237 11.416543 18 C 6.500178 5.970756 5.560333 5.113778 11.274198 19 C 5.738715 5.446322 4.776193 5.062182 11.470815 20 C 4.827307 4.349564 3.566902 4.539914 11.489793 21 C 5.803854 4.365339 3.776259 2.407746 9.942120 22 C 7.095666 5.406099 5.046495 1.298624 8.870134 23 C 9.185050 7.243853 7.167198 2.301982 7.770077 24 C 9.314520 7.569933 7.250276 1.377212 6.861947 25 C 10.647168 8.982329 8.575867 2.457462 5.387564 26 C 11.821604 10.041543 9.746354 3.742174 4.826969 27 C 13.057444 11.341237 10.977090 4.877124 3.506036 28 C 13.241721 11.693385 11.178229 5.071625 2.591407 29 C 12.212087 10.805460 10.180842 4.217512 3.507909 30 C 10.884263 9.434222 8.843463 2.833376 4.829400 31 C 14.601941 13.098168 12.545889 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599365 16.209136 33 H 2.146849 3.227252 2.130206 7.348903 14.522733 34 H 5.891914 4.292579 4.494131 4.143775 11.261419 35 H 7.545161 7.054345 6.641089 5.534020 11.012389 36 H 6.065609 4.910973 4.057119 2.556405 9.688553 37 H 10.036433 8.012956 8.054078 3.344586 7.738188 38 H 11.858618 9.955062 9.802350 4.101970 5.627791 39 H 13.965195 12.178640 11.883591 5.842835 3.485909 40 H 12.534157 11.280832 10.550571 4.846627 3.489213 41 H 10.109402 8.807072 8.109406 2.452044 5.647629 42 H 3.933078 3.308094 2.067046 4.951130 12.110994 43 H 4.152174 2.771940 2.082400 5.052838 12.335040 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610769 1.516144 0.000000 15 C 4.745277 4.148141 2.689211 1.559068 0.000000 16 C 5.149745 5.060934 3.900204 2.590422 1.483215 17 C 5.901268 5.761778 4.990850 3.821352 2.454761 18 C 6.482990 5.909519 5.304305 4.364450 2.818431 19 C 5.934565 4.986820 4.492690 3.866262 2.424448 20 C 4.979190 3.930339 3.169306 2.667261 1.473139 21 C 5.513116 4.808524 2.595698 1.470995 1.576550 22 C 6.628352 6.181033 3.869447 2.619280 2.688815 23 C 8.499574 8.397460 6.063952 4.791382 4.901578 24 C 8.811912 8.385904 6.018198 4.834594 4.749609 25 C 10.215440 9.658276 7.290318 6.184933 5.985377 26 C 11.294868 10.883310 8.485633 7.339869 7.199681 27 C 12.588263 12.073457 9.681044 8.584643 8.373842 28 C 12.909648 12.179285 9.843976 8.843319 8.524163 29 C 11.984771 11.104877 8.840719 7.917749 7.532763 30 C 10.620406 9.802187 7.516738 6.550374 6.205328 31 C 14.307136 13.514991 11.199291 10.235779 9.880959 32 H 1.080485 3.134299 4.463472 4.898275 5.531676 33 H 3.148315 1.079842 2.883102 4.049059 4.420967 34 H 5.199406 5.468761 4.173129 2.767750 2.221615 35 H 7.550252 6.961057 6.335666 5.358981 3.802494 36 H 5.990911 4.920182 2.755597 2.180561 2.208130 37 H 9.262749 9.314581 7.004136 5.731684 5.879486 38 H 11.217456 11.002314 8.604416 7.405421 7.370675 39 H 13.435947 13.014328 10.604738 9.483078 9.309730 40 H 12.417725 11.380671 9.210491 8.390045 7.932102 41 H 9.948840 8.986722 6.786657 5.913579 5.501568 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888872 3.185801 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734861 4.061694 3.635575 2.647831 22 C 3.126720 4.172561 4.688119 4.609438 3.885940 23 C 4.788985 5.656708 6.388797 6.668643 6.161769 24 C 4.881496 5.633270 6.062119 6.221287 5.788947 25 C 6.133652 6.713284 6.954217 7.133641 6.847718 26 C 7.192524 7.748833 8.099832 8.398727 8.144036 27 C 8.398788 8.854451 9.072039 9.367127 9.201465 28 C 8.691163 9.058956 9.053583 9.246740 9.154680 29 C 7.844320 8.196996 8.049658 8.119216 8.028299 30 C 6.538642 6.990744 6.940370 6.985992 6.796477 31 C 10.052838 10.349848 10.260947 10.456591 10.431965 32 H 5.707300 6.396451 7.105513 6.703256 5.843667 33 H 5.499236 6.099090 5.993742 4.899116 3.900046 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387562 4.376970 3.700227 2.720746 37 H 5.620605 6.437064 7.257032 7.639037 7.172956 38 H 7.232954 7.853157 8.386908 8.761647 8.454686 39 H 9.252347 9.702879 9.991398 10.350686 10.192292 40 H 8.343448 8.616073 8.291170 8.269891 8.245907 41 H 5.998918 6.436961 6.242981 6.144011 5.941670 42 H 4.295639 5.226571 5.241829 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280593 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472914 5.509850 4.953687 3.761356 2.419432 30 C 5.114794 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625726 5.704826 4.230439 32 H 6.346467 7.349429 9.047314 9.483746 10.918719 33 H 5.014458 6.460415 8.787081 8.611531 9.788016 34 H 2.965862 3.099625 4.347835 4.738509 6.080134 35 H 4.882070 5.318202 6.780130 6.366884 7.077235 36 H 1.084846 2.122314 4.471730 3.899889 4.927738 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306634 4.853570 2.728392 2.737251 2.159563 39 H 8.227491 6.870789 5.070038 4.651817 3.402507 40 H 6.926182 6.141512 5.894714 4.628747 3.402129 41 H 4.449033 3.719560 4.034855 2.670156 2.141784 42 H 2.762321 4.151345 6.480841 6.206920 7.346632 43 H 3.051539 4.062905 6.029331 6.066405 7.330787 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654645 12.787392 11.411864 33 H 11.073932 12.193846 12.177019 11.026328 9.779105 34 H 6.997226 8.275403 8.737833 8.029954 6.705487 35 H 8.162076 9.020666 8.931290 7.955845 6.972226 36 H 6.257561 7.314515 7.289793 6.190083 4.902495 37 H 2.915355 4.251228 5.292357 5.314227 4.314692 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624328 9.729933 9.737911 8.631967 7.368860 43 H 8.451778 9.652895 9.877441 8.943501 7.634812 31 32 33 34 35 31 C 0.000000 32 H 15.066866 0.000000 33 H 13.464029 4.163096 0.000000 34 H 10.130266 5.620927 6.059268 0.000000 35 H 10.053607 8.144786 6.989102 4.186854 0.000000 36 H 8.603516 6.919808 4.897446 3.974546 5.127154 37 H 6.632547 9.730289 9.760053 5.053164 7.592920 38 H 4.580538 11.775565 11.293635 6.877994 8.504165 39 H 2.671744 14.059967 13.175712 9.049498 9.917598 40 H 2.673083 13.269108 11.201499 8.647848 8.139812 41 H 4.596757 10.792086 8.889397 6.311595 6.322212 42 H 11.039101 5.196736 2.577365 4.781784 6.217929 43 H 11.230177 4.791358 3.556577 4.774094 7.295312 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621728 2.248047 0.000000 39 H 8.318569 4.700131 2.453234 0.000000 40 H 6.499422 6.335962 4.949131 4.294179 0.000000 41 H 4.083117 4.785246 4.287364 4.948671 2.478736 42 H 2.504247 7.485124 8.874415 10.706416 8.879173 43 H 3.185298 6.905719 8.515523 10.536041 9.359195 41 42 43 41 H 0.000000 42 H 6.531285 0.000000 43 H 6.982040 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185735 0.0636831 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3570691748 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000011 0.000010 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3020. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2480 2398. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2652. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2516 1758. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000797 0.000000101 -0.000000273 2 9 0.000000362 0.000001416 -0.000000243 3 9 0.000000941 -0.000000275 0.000000350 4 8 -0.000000458 -0.000000114 -0.000000100 5 1 -0.000000486 -0.000000137 -0.000000147 6 7 0.000000368 -0.000000521 0.000000269 7 7 -0.000000174 -0.000000407 0.000000031 8 7 0.000000117 -0.000000580 0.000000252 9 7 -0.000000147 -0.000000100 0.000000008 10 7 -0.000000141 0.000000088 0.000000119 11 6 0.000000003 -0.000000279 0.000000034 12 6 0.000000516 -0.000000628 0.000000238 13 6 0.000000091 -0.000000679 0.000000201 14 6 -0.000000058 -0.000000308 0.000000035 15 6 0.000000326 0.000000197 0.000000101 16 6 0.000000219 0.000000600 -0.000000073 17 6 0.000000456 0.000000933 -0.000000093 18 6 0.000000996 0.000000963 0.000000045 19 6 0.000001133 0.000000364 0.000000217 20 6 0.000000784 0.000000138 0.000000185 21 6 0.000000053 -0.000000166 -0.000000014 22 6 -0.000000246 -0.000000083 -0.000000024 23 6 -0.000000864 0.000000183 -0.000000276 24 6 -0.000000477 0.000000051 -0.000000162 25 6 -0.000000409 0.000000030 -0.000000137 26 6 -0.000000757 0.000000189 -0.000000231 27 6 -0.000000646 0.000000303 -0.000000205 28 6 -0.000000264 0.000000081 -0.000000002 29 6 0.000000036 -0.000000189 0.000000154 30 6 0.000000020 -0.000000068 0.000000062 31 6 -0.000000065 -0.000000136 -0.000000430 32 1 -0.000000187 -0.000000157 0.000000001 33 1 0.000000795 -0.000000795 0.000000437 34 1 -0.000000202 0.000000662 -0.000000216 35 1 0.000001121 0.000001151 0.000000063 36 1 0.000000293 -0.000000470 0.000000215 37 1 -0.000001166 0.000000316 -0.000000415 38 1 -0.000001094 0.000000286 -0.000000395 39 1 -0.000000943 0.000000283 -0.000000372 40 1 0.000000445 -0.000000233 0.000000165 41 1 0.000000298 -0.000000207 0.000000135 42 1 0.000000395 -0.000000835 0.000000310 43 1 -0.000000186 -0.000000969 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001416 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000039 Search for a local minimum. Step number 210 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= 3.64D-12 DEPred=-1.70D-11 R=-2.14D-01 Trust test=-2.14D-01 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-3.06946046D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 -0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49342 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 -0.00000 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2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78647 -0.00000 0.00000 0.00000 0.00000 2.78647 R37 2.64364 -0.00000 0.00000 -0.00000 -0.00000 2.64364 R38 2.64221 -0.00000 0.00000 -0.00000 -0.00000 2.64221 R39 2.61418 -0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R41 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R44 2.71040 -0.00000 0.00000 -0.00000 -0.00000 2.71040 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R47 2.04585 -0.00000 0.00000 0.00000 0.00000 2.04585 A1 1.55224 -0.00000 0.00000 0.00000 0.00000 1.55224 A2 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A3 1.79634 0.00000 0.00000 0.00000 0.00000 1.79634 A4 1.79499 -0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.90655 -0.00000 0.00000 -0.00000 -0.00000 1.90655 A6 2.09413 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00092 D96 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14117 D97 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13839 0.00000 0.00000 0.00001 0.00001 3.13840 D100 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00200 D101 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D102 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D103 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D104 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D105 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D112 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 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 0.000046 0.000004 NO Predicted change in Energy=-2.248361D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681383 5.296137 7.291144 2 9 0 -1.137538 7.904963 3.756130 3 9 0 3.818332 9.714348 3.895146 4 8 0 3.133418 5.687225 4.876701 5 1 0 3.391182 5.429056 3.965727 6 7 0 5.358885 7.366266 0.981251 7 7 0 4.540843 5.973085 2.545059 8 7 0 5.011686 7.104877 3.122684 9 7 0 2.004544 7.550160 8.468183 10 7 0 -0.402211 9.353908 15.460048 11 6 0 4.769173 6.181528 1.262327 12 6 0 5.489034 7.920817 2.171428 13 6 0 4.924411 7.275563 4.563123 14 6 0 3.515678 7.001737 5.052190 15 6 0 2.372603 8.051827 4.905968 16 6 0 1.032751 7.532414 4.538632 17 6 0 0.076630 8.366320 4.096367 18 6 0 0.271802 9.798961 4.214803 19 6 0 1.548612 10.216392 4.189277 20 6 0 2.585958 9.405626 4.365739 21 6 0 3.013387 7.630621 6.283463 22 6 0 2.262694 6.939598 7.351494 23 6 0 1.047651 5.496003 8.873047 24 6 0 1.313248 6.747723 9.348476 25 6 0 0.937737 7.291098 10.666803 26 6 0 0.270371 6.511232 11.617334 27 6 0 -0.076481 7.036806 12.849067 28 6 0 0.242500 8.363436 13.153816 29 6 0 0.909855 9.151747 12.213043 30 6 0 1.251935 8.616306 10.983124 31 6 0 -0.114364 8.912070 14.430066 32 1 0 4.500629 5.453259 0.510692 33 1 0 5.907874 8.892281 2.387968 34 1 0 0.829474 6.475452 4.642593 35 1 0 -0.577696 10.416189 4.500400 36 1 0 3.614090 8.436824 6.690997 37 1 0 0.524799 4.685885 9.358427 38 1 0 0.017711 5.479914 11.399523 39 1 0 -0.593241 6.425056 13.579385 40 1 0 1.156824 10.180244 12.449867 41 1 0 1.768745 9.220170 10.248063 42 1 0 5.254236 8.281152 4.805010 43 1 0 5.585848 6.551715 5.046413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220021 0.000000 3 F 5.968244 5.277674 0.000000 4 O 2.844449 4.941165 4.201223 0.000000 5 H 3.741588 5.165594 4.307106 0.981309 0.000000 6 N 7.591061 7.084749 4.046922 4.790242 4.065924 7 N 5.582123 6.119057 4.042500 2.738452 1.906826 8 N 5.633695 6.233326 2.971554 2.934997 2.478937 9 N 2.563294 5.674681 5.374589 4.200431 5.166619 10 N 9.356166 11.816168 12.316243 11.745316 12.724531 11 C 6.831178 6.639165 4.507399 3.997966 3.126251 12 C 6.899177 6.813441 2.996531 4.225679 3.718785 13 C 4.677334 6.147732 2.759942 2.414291 2.473309 14 C 3.359558 4.914063 2.964558 1.380167 1.915522 15 C 3.709539 3.696591 2.424019 2.484157 2.966561 16 C 3.605272 2.336933 3.596438 2.816348 3.211625 17 C 4.712521 1.342690 3.982211 4.138891 4.430670 18 C 5.632603 2.404963 3.561912 5.053052 5.374816 19 C 5.817913 3.570115 2.343115 4.847423 5.134552 20 C 5.124856 4.060546 1.354811 3.793059 4.076948 21 C 2.870448 4.867531 3.270155 2.402118 3.218931 22 C 1.744284 5.041840 4.697402 2.907094 3.875388 23 C 1.715803 6.063083 7.088766 4.511958 5.438604 24 C 2.544649 6.214490 6.694409 4.943121 5.918672 25 C 3.990984 7.241616 7.747600 6.396773 7.375026 26 C 4.709918 8.106986 9.081859 7.369678 8.334125 27 C 6.083627 9.195708 10.124796 8.699623 9.670743 28 C 6.771236 9.509533 10.016712 9.166795 10.146219 29 C 6.299688 8.790089 8.829675 8.412434 9.382624 30 C 4.983840 7.644935 7.617842 7.029074 7.998674 31 C 8.201456 10.770053 11.273610 10.593133 11.572494 32 H 7.344887 6.952168 5.484244 4.581052 3.628874 33 H 7.405175 7.244618 2.704360 4.915667 4.562564 34 H 3.021814 2.588137 4.470167 2.446276 2.848762 35 H 6.253528 2.678360 4.492657 6.023044 6.396042 36 H 3.736234 5.610195 3.080676 3.329115 4.064905 37 H 2.446171 6.671699 8.122822 5.281424 6.152208 38 H 4.436255 8.101662 9.417581 7.231723 8.163591 39 H 6.781618 9.949006 11.138487 9.495740 10.454189 40 H 7.123348 9.274808 8.971284 9.024798 9.977313 41 H 4.914167 7.233356 6.693622 6.572333 7.514825 42 H 5.277921 6.488177 2.223448 3.351338 3.508535 43 H 4.675483 6.978541 3.801549 2.605870 2.691617 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206070 6.633504 6.149435 0.000000 10 N 15.709122 14.235894 13.659391 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439640 12 C 1.319465 2.198256 1.341084 7.206121 14.606434 13 C 3.609266 2.432314 1.453140 4.883700 12.305909 14 C 4.483619 2.897377 2.443700 3.775355 11.366885 15 C 4.979084 3.820514 3.322887 3.616146 10.990159 16 C 5.603392 4.325800 4.244952 4.047971 11.164868 17 C 6.213395 5.297483 5.185950 4.847241 11.416560 18 C 6.500176 5.970770 5.560335 5.113780 11.274214 19 C 5.738713 5.446334 4.776194 5.062184 11.470827 20 C 4.827305 4.349573 3.566902 4.539917 11.489801 21 C 5.803852 4.365342 3.776259 2.407746 9.942119 22 C 7.095664 5.406101 5.046495 1.298624 8.870133 23 C 9.185046 7.243855 7.167198 2.301982 7.770077 24 C 9.314517 7.569935 7.250275 1.377212 6.861946 25 C 10.647165 8.982331 8.575866 2.457462 5.387563 26 C 11.821604 10.041549 9.746361 3.742175 4.826968 27 C 13.057443 11.341242 10.977095 4.877124 3.506035 28 C 13.241718 11.693385 11.178226 5.071624 2.591407 29 C 12.212083 10.805456 10.180831 4.217511 3.507909 30 C 10.884259 9.434218 8.843453 2.833375 4.829400 31 C 14.601938 13.098167 12.545885 6.472141 1.157126 32 H 2.148866 2.100115 3.132334 8.599366 16.209137 33 H 2.146850 3.227252 2.130205 7.348897 14.522725 34 H 5.891905 4.292585 4.494129 4.143782 11.261433 35 H 7.545159 7.054358 6.641090 5.534021 11.012407 36 H 6.065609 4.910976 4.057120 2.556404 9.688548 37 H 10.036430 8.012957 8.054078 3.344586 7.738189 38 H 11.858620 9.955073 9.802365 4.101972 5.627790 39 H 13.965195 12.178647 11.883601 5.842836 3.485908 40 H 12.534152 11.280825 10.550555 4.846625 3.489213 41 H 10.109396 8.807063 8.109388 2.452041 5.647630 42 H 3.933078 3.308094 2.067046 4.951129 12.110987 43 H 4.152175 2.771935 2.082399 5.052835 12.335028 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075175 3.610765 1.516144 0.000000 15 C 4.745280 4.148133 2.689210 1.559067 0.000000 16 C 5.149749 5.060925 3.900203 2.590422 1.483216 17 C 5.901275 5.761768 4.990850 3.821352 2.454761 18 C 6.482999 5.909510 5.304304 4.364449 2.818431 19 C 5.934574 4.986812 4.492689 3.866261 2.424448 20 C 4.979196 3.930331 3.169305 2.667260 1.473139 21 C 5.513117 4.808521 2.595698 1.470995 1.576551 22 C 6.628352 6.181030 3.869447 2.619281 2.688816 23 C 8.499572 8.397458 6.063955 4.791383 4.901576 24 C 8.811912 8.385902 6.018199 4.834594 4.749610 25 C 10.215440 9.658273 7.290317 6.184933 5.985380 26 C 11.294870 10.883313 8.485645 7.339873 7.199670 27 C 12.588264 12.073458 9.681053 8.584645 8.373834 28 C 12.909648 12.179280 9.843971 8.843318 8.524168 29 C 11.984770 11.104868 8.840701 7.917744 7.532782 30 C 10.620404 9.802177 7.516720 6.550370 6.205349 31 C 14.307135 13.514986 11.199284 10.235777 9.880965 32 H 1.080485 3.134299 4.463471 4.898276 5.531681 33 H 3.148315 1.079842 2.883102 4.049053 4.420953 34 H 5.199405 5.468751 4.173128 2.767750 2.221615 35 H 7.550263 6.961048 6.335664 5.358980 3.802493 36 H 5.990913 4.920181 2.755598 2.180562 2.208131 37 H 9.262748 9.314578 7.004139 5.731685 5.879485 38 H 11.217459 11.002323 8.604442 7.405428 7.370652 39 H 13.435948 13.014332 10.604755 9.483082 9.309714 40 H 12.417723 11.380657 9.210463 8.390038 7.932131 41 H 9.948837 8.986707 6.786624 5.913571 5.501604 42 H 4.146602 2.668469 1.085590 2.172690 2.892506 43 H 3.888870 3.185805 1.093172 2.118527 3.548944 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734860 4.061692 3.635573 2.647830 22 C 3.126721 4.172560 4.688117 4.609437 3.885940 23 C 4.788982 5.656701 6.388789 6.668638 6.161767 24 C 4.881498 5.633269 6.062117 6.221286 5.788947 25 C 6.133657 6.713288 6.954219 7.133643 6.847721 26 C 7.192500 7.748795 8.099792 8.398698 8.144022 27 C 8.398771 8.854423 9.072007 9.367105 9.201454 28 C 8.691174 9.058968 9.053593 9.246747 9.154685 29 C 7.844356 8.197047 8.049710 8.119255 8.028322 30 C 6.538680 6.990797 6.940425 6.986032 6.796501 31 C 10.052850 10.349862 10.260960 10.456601 10.431971 32 H 5.707307 6.396464 7.105529 6.703270 5.843676 33 H 5.499219 6.099071 5.993722 4.899096 3.900029 34 H 1.081341 2.107253 3.397016 3.836312 3.427507 35 H 3.303204 2.189371 1.088201 2.158217 3.323864 36 H 3.480509 4.387561 4.376968 3.700225 2.720746 37 H 5.620602 6.437059 7.257026 7.639033 7.172954 38 H 7.232904 7.853082 8.386831 8.761594 8.454657 39 H 9.252314 9.702828 9.991343 10.350647 10.192271 40 H 8.343503 8.616154 8.291256 8.269955 8.245944 41 H 5.998984 6.437055 6.243081 6.144087 5.941715 42 H 4.295637 5.226569 5.241826 4.225627 2.928670 43 H 4.685115 5.877658 6.282935 5.519403 4.196125 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474535 0.000000 26 C 6.101421 4.727604 3.027534 2.508233 1.398955 27 C 7.280594 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214923 4.270556 2.796158 29 C 6.472912 5.509849 4.953688 3.761357 2.419432 30 C 5.114792 4.125739 3.772326 2.483433 1.398198 31 C 8.819981 7.723162 6.625726 5.704825 4.230438 32 H 6.346469 7.349430 9.047312 9.483747 10.918720 33 H 5.014452 6.460410 8.787077 8.611527 9.788011 34 H 2.965863 3.099628 4.347834 4.738513 6.080140 35 H 4.882067 5.318198 6.780119 6.366879 7.077235 36 H 1.084846 2.122313 4.471731 3.899888 4.927736 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306638 4.853572 2.728391 2.737252 2.159563 39 H 8.227492 6.870790 5.070038 4.651818 3.402507 40 H 6.926178 6.141511 5.894716 4.628747 3.402129 41 H 4.449028 3.719558 4.034856 2.670156 2.141784 42 H 2.762321 4.151346 6.480844 6.206921 7.346631 43 H 3.051538 4.062906 6.029336 6.066405 7.330785 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781389 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717997 2.453081 1.434281 2.453907 3.719632 32 H 11.931968 13.254925 13.654647 12.787395 11.411866 33 H 11.073934 12.193846 12.177012 11.026314 9.779091 34 H 6.997206 8.275391 8.737846 8.029989 6.705525 35 H 8.162025 9.020625 8.931301 7.955908 6.972290 36 H 6.257567 7.314519 7.289789 6.190072 4.902483 37 H 2.915354 4.251228 5.292359 5.314229 4.314694 38 H 1.083926 2.129310 3.382717 3.865241 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865301 3.400235 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624342 9.729943 9.737906 8.631948 7.368841 43 H 8.451800 9.652911 9.877433 8.943470 7.634780 31 32 33 34 35 31 C 0.000000 32 H 15.066867 0.000000 33 H 13.464021 4.163097 0.000000 34 H 10.130279 5.620931 6.059253 0.000000 35 H 10.053622 8.144803 6.989082 4.186854 0.000000 36 H 8.603511 6.919811 4.897443 3.974547 5.127150 37 H 6.632548 9.730287 9.760050 5.053164 7.592912 38 H 4.580537 11.775564 11.293644 6.877947 8.504071 39 H 2.671744 14.059966 13.175717 9.049470 9.917528 40 H 2.673082 13.269111 11.201480 8.647900 8.139918 41 H 4.596757 10.792090 8.889375 6.311656 6.322331 42 H 11.039095 5.196737 2.577366 4.781783 6.217925 43 H 11.230166 4.791354 3.556583 4.774095 7.295311 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621742 2.248043 0.000000 39 H 8.318577 4.700130 2.453233 0.000000 40 H 6.499404 6.335964 4.949131 4.294179 0.000000 41 H 4.083093 4.785248 4.287364 4.948671 2.478736 42 H 2.504248 7.485127 8.874442 10.706434 8.879143 43 H 3.185298 6.905723 8.515569 10.536071 9.359146 41 42 43 41 H 0.000000 42 H 6.531250 0.000000 43 H 6.981983 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185732 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3570231846 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000044 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2845. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2444 1690. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2845. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2491 1723. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 5 cycles NFock= 5 Conv=0.14D-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 -0.000000792 0.000000210 -0.000000360 2 9 0.000000281 0.000001371 -0.000000236 3 9 0.000000819 -0.000000172 0.000000366 4 8 -0.000000541 -0.000000037 0.000000242 5 1 -0.000000410 -0.000000169 -0.000000292 6 7 0.000000362 -0.000000500 0.000000221 7 7 -0.000000236 -0.000000362 0.000000152 8 7 0.000000084 -0.000000726 -0.000000098 9 7 -0.000000194 -0.000000111 0.000000008 10 7 -0.000000017 -0.000000065 -0.000000369 11 6 0.000000104 -0.000000119 0.000000035 12 6 0.000000606 -0.000000689 0.000000408 13 6 0.000000115 -0.000000679 0.000000320 14 6 0.000000081 -0.000000570 -0.000000018 15 6 0.000000103 0.000000265 0.000000214 16 6 0.000000151 0.000000509 -0.000000139 17 6 0.000000692 0.000001241 -0.000000083 18 6 0.000000797 0.000000686 0.000000036 19 6 0.000001006 0.000000506 0.000000221 20 6 0.000001039 0.000000158 0.000000165 21 6 0.000000055 -0.000000232 0.000000045 22 6 -0.000000284 -0.000000159 -0.000000051 23 6 -0.000000840 0.000000175 -0.000000172 24 6 -0.000000452 0.000000102 -0.000000230 25 6 -0.000000407 0.000000044 -0.000000128 26 6 -0.000000738 0.000000159 -0.000000237 27 6 -0.000000676 -0.000000146 -0.000000420 28 6 -0.000000192 0.000000048 -0.000000238 29 6 0.000000203 -0.000000034 -0.000000199 30 6 0.000000033 -0.000000073 -0.000000039 31 6 -0.000000380 0.000000276 0.000000754 32 1 -0.000000215 -0.000000150 -0.000000025 33 1 0.000000808 -0.000000878 0.000000353 34 1 -0.000000195 0.000000698 -0.000000190 35 1 0.000001177 0.000001177 0.000000038 36 1 0.000000323 -0.000000465 0.000000187 37 1 -0.000001153 0.000000297 -0.000000444 38 1 -0.000001050 0.000000288 -0.000000363 39 1 -0.000000954 0.000000246 -0.000000273 40 1 0.000000416 -0.000000126 0.000000199 41 1 0.000000250 -0.000000191 0.000000157 42 1 0.000000427 -0.000000860 0.000000302 43 1 -0.000000206 -0.000000945 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001371 RMS 0.000000473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000516 RMS 0.000000085 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= 1.00D-11 DEPred=-2.25D-11 R=-4.45D-01 Trust test=-4.45D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-6.27032032D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49342 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 -0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 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0.00000 2.09413 A7 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28237 A8 1.95571 -0.00000 0.00000 -0.00000 -0.00000 1.95571 A9 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A11 2.12562 -0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 0.00000 0.00000 -0.00000 -0.00000 1.92730 A13 2.21085 -0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 -0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A22 2.01142 -0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 -0.00000 0.00000 -0.00000 -0.00000 2.00318 A24 2.12862 0.00000 0.00000 0.00000 0.00000 2.12862 A25 2.10606 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0.00000 0.00000 -0.00000 -0.00000 3.14116 D97 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D100 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D101 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D103 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D104 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D105 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D108 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D112 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.983243D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681385 5.296132 7.291146 2 9 0 -1.137533 7.904993 3.756138 3 9 0 3.818350 9.714343 3.895158 4 8 0 3.133405 5.687221 4.876699 5 1 0 3.391157 5.429056 3.965720 6 7 0 5.358894 7.366266 0.981250 7 7 0 4.540808 5.973093 2.545044 8 7 0 5.011682 7.104866 3.122680 9 7 0 2.004546 7.550156 8.468184 10 7 0 -0.402235 9.353917 15.460037 11 6 0 4.769147 6.181542 1.262314 12 6 0 5.489056 7.920801 2.171434 13 6 0 4.924411 7.275542 4.563121 14 6 0 3.515677 7.001729 5.052189 15 6 0 2.372609 8.051830 4.905975 16 6 0 1.032753 7.532428 4.538639 17 6 0 0.076639 8.366341 4.096374 18 6 0 0.271820 9.798980 4.214810 19 6 0 1.548634 10.216402 4.189286 20 6 0 2.585974 9.405629 4.365748 21 6 0 3.013393 7.630613 6.283466 22 6 0 2.262696 6.939592 7.351495 23 6 0 1.047654 5.495999 8.873050 24 6 0 1.313250 6.747719 9.348477 25 6 0 0.937737 7.291096 10.666803 26 6 0 0.270428 6.511211 11.617358 27 6 0 -0.076431 7.036787 12.849088 28 6 0 0.242489 8.363438 13.153811 29 6 0 0.909789 9.151768 12.213014 30 6 0 1.251876 8.616325 10.983098 31 6 0 -0.114382 8.912075 14.430058 32 1 0 4.500583 5.453288 0.510672 33 1 0 5.907925 8.892251 2.387982 34 1 0 0.829467 6.475468 4.642601 35 1 0 -0.577672 10.416215 4.500405 36 1 0 3.614105 8.436809 6.691001 37 1 0 0.524797 4.685882 9.358428 38 1 0 0.017821 5.479875 11.399569 39 1 0 -0.593146 6.425022 13.579425 40 1 0 1.156710 10.180281 12.449818 41 1 0 1.768644 9.220202 10.248020 42 1 0 5.254247 8.281127 4.805014 43 1 0 5.585841 6.551685 5.046406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220032 0.000000 3 F 5.968244 5.277676 0.000000 4 O 2.844445 4.941162 4.201225 0.000000 5 H 3.741584 5.165581 4.307106 0.981309 0.000000 6 N 7.591068 7.084758 4.046925 4.790252 4.065935 7 N 5.582120 6.119032 4.042488 2.738452 1.906828 8 N 5.633694 6.233324 2.971555 2.935000 2.478943 9 N 2.563294 5.674676 5.374584 4.200430 5.166618 10 N 9.356167 11.816145 12.316236 11.745316 12.724531 11 C 6.831181 6.639150 4.507390 3.997972 3.126259 12 C 6.899181 6.813460 2.996545 4.225688 3.718795 13 C 4.677329 6.147731 2.759944 2.414291 2.473311 14 C 3.359556 4.914062 2.964559 1.380167 1.915521 15 C 3.709542 3.696591 2.424019 2.484159 2.966558 16 C 3.605279 2.336933 3.596439 2.816347 3.211616 17 C 4.712532 1.342690 3.982211 4.138890 4.430660 18 C 5.632615 2.404962 3.561912 5.053051 5.374807 19 C 5.817922 3.570116 2.343115 4.847424 5.134546 20 C 5.124860 4.060547 1.354810 3.793060 4.076944 21 C 2.870447 4.867531 3.270153 2.402118 3.218929 22 C 1.744284 5.041840 4.697400 2.907092 3.875386 23 C 1.715803 6.063092 7.088765 4.511956 5.438601 24 C 2.544649 6.214489 6.694406 4.943118 5.918669 25 C 3.990984 7.241610 7.747595 6.396771 7.375024 26 C 4.709917 8.107019 9.081859 7.369673 8.334121 27 C 6.083627 9.195731 10.124796 8.699619 9.670739 28 C 6.771235 9.509516 10.016705 9.166795 10.146218 29 C 6.299688 8.790036 8.829663 8.412436 9.382624 30 C 4.983840 7.644882 7.617829 7.029076 7.998675 31 C 8.201456 10.770034 11.273604 10.593134 11.572494 32 H 7.344890 6.952141 5.484230 4.581058 3.628880 33 H 7.405182 7.244654 2.704392 4.915678 4.562575 34 H 3.021818 2.588136 4.470169 2.446276 2.848755 35 H 6.253544 2.678360 4.492657 6.023045 6.396034 36 H 3.736232 5.610197 3.080672 3.329114 4.064904 37 H 2.446171 6.671707 8.122821 5.281421 6.152205 38 H 4.436254 8.101733 9.417586 7.231715 8.163584 39 H 6.781618 9.949053 11.138490 9.495735 10.454184 40 H 7.123348 9.274727 8.971267 9.024802 9.977315 41 H 4.914167 7.233268 6.693603 6.572337 7.514828 42 H 5.277916 6.488180 2.223454 3.351338 3.508537 43 H 4.675474 6.978539 3.801552 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633501 6.149436 0.000000 10 N 15.709126 14.235894 13.659396 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439640 12 C 1.319465 2.198255 1.341084 7.206126 14.606440 13 C 3.609266 2.432316 1.453140 4.883702 12.305916 14 C 4.483624 2.897372 2.443701 3.775356 11.366887 15 C 4.979092 3.820501 3.322889 3.616142 10.990151 16 C 5.603403 4.325783 4.244953 4.047965 11.164853 17 C 6.213402 5.297458 5.185947 4.847236 11.416543 18 C 6.500179 5.970744 5.560332 5.113779 11.274199 19 C 5.738715 5.446312 4.776192 5.062182 11.470815 20 C 4.827309 4.349556 3.566901 4.539914 11.489792 21 C 5.803856 4.365337 3.776259 2.407746 9.942120 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185052 7.243853 7.167198 2.301982 7.770077 24 C 9.314522 7.569933 7.250276 1.377211 6.861947 25 C 10.647169 8.982329 8.575868 2.457462 5.387564 26 C 11.821607 10.041543 9.746357 3.742174 4.826969 27 C 13.057446 11.341237 10.977092 4.877124 3.506036 28 C 13.241722 11.693385 11.178229 5.071625 2.591407 29 C 12.212087 10.805458 10.180840 4.217512 3.507909 30 C 10.884264 9.434220 8.843462 2.833376 4.829400 31 C 14.601942 13.098167 12.545890 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209134 33 H 2.146849 3.227252 2.130206 7.348907 14.522736 34 H 5.891921 4.292573 4.494133 4.143772 11.261415 35 H 7.545162 7.054333 6.641087 5.534023 11.012392 36 H 6.065608 4.910971 4.057119 2.556406 9.688553 37 H 10.036436 8.012955 8.054078 3.344586 7.738189 38 H 11.858622 9.955064 9.802354 4.101970 5.627792 39 H 13.965198 12.178641 11.883594 5.842835 3.485910 40 H 12.534157 11.280829 10.550569 4.846627 3.489212 41 H 10.109401 8.807068 8.109403 2.452044 5.647629 42 H 3.933077 3.308093 2.067046 4.951130 12.110994 43 H 4.152173 2.771945 2.082400 5.052839 12.335042 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610772 1.516144 0.000000 15 C 4.745275 4.148147 2.689212 1.559069 0.000000 16 C 5.149741 5.060942 3.900204 2.590422 1.483215 17 C 5.901260 5.761785 4.990850 3.821352 2.454760 18 C 6.482980 5.909526 5.304305 4.364450 2.818431 19 C 5.934557 4.986827 4.492691 3.866262 2.424448 20 C 4.979184 3.930345 3.169307 2.667261 1.473139 21 C 5.513115 4.808526 2.595698 1.470995 1.576550 22 C 6.628353 6.181036 3.869447 2.619280 2.688815 23 C 8.499575 8.397463 6.063951 4.791381 4.901578 24 C 8.811913 8.385907 6.018198 4.834593 4.749608 25 C 10.215440 9.658278 7.290319 6.184933 5.985375 26 C 11.294870 10.883313 8.485636 7.339870 7.199676 27 C 12.588264 12.073460 9.681047 8.584643 8.373838 28 C 12.909648 12.179286 9.843976 8.843319 8.524161 29 C 11.984770 11.104877 8.840717 7.917748 7.532764 30 C 10.620404 9.802187 7.516735 6.550373 6.205330 31 C 14.307136 13.514993 11.199292 10.235780 9.880957 32 H 1.080485 3.134299 4.463472 4.898274 5.531671 33 H 3.148314 1.079842 2.883101 4.049064 4.420978 34 H 5.199405 5.468769 4.173129 2.767750 2.221615 35 H 7.550242 6.961063 6.335667 5.358982 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262751 9.314583 7.004135 5.731684 5.879486 38 H 11.217459 11.002319 8.604422 7.405422 7.370668 39 H 13.435948 13.014331 10.604743 9.483078 9.309724 40 H 12.417723 11.380670 9.210487 8.390044 7.932105 41 H 9.948838 8.986721 6.786652 5.913578 5.501574 42 H 4.146601 2.668467 1.085590 2.172690 2.892509 43 H 3.888875 3.185798 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450716 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061696 3.635576 2.647831 22 C 3.126719 4.172562 4.688121 4.609440 3.885940 23 C 4.788985 5.656709 6.388800 6.668645 6.161769 24 C 4.881494 5.633270 6.062121 6.221287 5.788946 25 C 6.133650 6.713284 6.954218 7.133641 6.847717 26 C 7.192516 7.748823 8.099824 8.398720 8.144032 27 C 8.398780 8.854442 9.072031 9.367121 9.201460 28 C 8.691162 9.058956 9.053584 9.246740 9.154679 29 C 7.844324 8.197004 8.049668 8.119223 8.028302 30 C 6.538646 6.990753 6.940382 6.985999 6.796480 31 C 10.052837 10.349848 10.260948 10.456592 10.431964 32 H 5.707292 6.396438 7.105499 6.703243 5.843658 33 H 5.499249 6.099105 5.993758 4.899131 3.900060 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387564 4.376973 3.700229 2.720747 37 H 5.620605 6.437067 7.257036 7.639039 7.172957 38 H 7.232940 7.853140 8.386892 8.761636 8.454679 39 H 9.252336 9.702865 9.991386 10.350676 10.192285 40 H 8.343456 8.616087 8.291187 8.269903 8.245913 41 H 5.998929 6.436979 6.243003 6.144027 5.941678 42 H 4.295640 5.226573 5.241832 4.225633 2.928675 43 H 4.685114 5.877657 6.282937 5.519406 4.196128 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861817 3.587525 2.540080 1.474534 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472913 5.509850 4.953687 3.761356 2.419432 30 C 5.114793 4.125739 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625726 5.704826 4.230439 32 H 6.346466 7.349429 9.047315 9.483746 10.918718 33 H 5.014462 6.460420 8.787085 8.611535 9.788020 34 H 2.965861 3.099623 4.347834 4.738505 6.080130 35 H 4.882073 5.318206 6.780134 6.366887 7.077238 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931525 3.482424 1.079472 2.207471 2.944402 38 H 6.306635 4.853570 2.728391 2.737251 2.159563 39 H 8.227491 6.870789 5.070038 4.651817 3.402507 40 H 6.926181 6.141512 5.894715 4.628747 3.402129 41 H 4.449032 3.719560 4.034855 2.670156 2.141784 42 H 2.762321 4.151344 6.480840 6.206920 7.346632 43 H 3.051539 4.062905 6.029330 6.066406 7.330789 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254925 13.654644 12.787391 11.411862 33 H 11.073937 12.193850 12.177023 11.026330 9.779107 34 H 6.997216 8.275394 8.737830 8.029955 6.705490 35 H 8.162067 9.020658 8.931293 7.955859 6.972241 36 H 6.257563 7.314517 7.289794 6.190082 4.902494 37 H 2.915355 4.251228 5.292358 5.314228 4.314693 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624331 9.729935 9.737911 8.631964 7.368857 43 H 8.451785 9.652901 9.877443 8.943499 7.634808 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464033 4.163096 0.000000 34 H 10.130263 5.620924 6.059281 0.000000 35 H 10.053611 8.144771 6.989118 4.186854 0.000000 36 H 8.603517 6.919805 4.897449 3.974545 5.127158 37 H 6.632548 9.730291 9.760057 5.053163 7.592926 38 H 4.580538 11.775566 11.293641 6.877978 8.504147 39 H 2.671745 14.059967 13.175718 9.049486 9.917584 40 H 2.673083 13.269106 11.201500 8.647853 8.139835 41 H 4.596757 10.792084 8.889397 6.311603 6.322240 42 H 11.039101 5.196735 2.577364 4.781785 6.217932 43 H 11.230179 4.791362 3.556571 4.774093 7.295314 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621732 2.248046 0.000000 39 H 8.318572 4.700131 2.453234 0.000000 40 H 6.499420 6.335963 4.949131 4.294179 0.000000 41 H 4.083113 4.785247 4.287364 4.948671 2.478736 42 H 2.504247 7.485123 8.874420 10.706420 8.879168 43 H 3.185299 6.905716 8.515534 10.536050 9.359189 41 42 43 41 H 0.000000 42 H 6.531279 0.000000 43 H 6.982032 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185735 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3570329582 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000025 0.000022 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1769 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2020 762. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000794 0.000000059 -0.000000180 2 9 0.000000488 0.000001468 -0.000000223 3 9 0.000001169 -0.000000322 0.000000291 4 8 -0.000000388 -0.000000165 -0.000000382 5 1 -0.000000556 -0.000000076 0.000000001 6 7 0.000000452 -0.000000467 0.000000339 7 7 -0.000000202 -0.000000400 -0.000000047 8 7 0.000000206 -0.000000416 0.000000436 9 7 -0.000000092 -0.000000104 -0.000000057 10 7 -0.000000158 0.000000079 0.000000181 11 6 -0.000000114 -0.000000461 0.000000063 12 6 0.000000429 -0.000000639 0.000000130 13 6 0.000000081 -0.000000705 0.000000073 14 6 -0.000000137 -0.000000166 0.000000122 15 6 0.000000513 0.000000034 0.000000040 16 6 0.000000181 0.000000675 -0.000000074 17 6 0.000000246 0.000000756 -0.000000130 18 6 0.000001114 0.000001102 0.000000093 19 6 0.000001119 0.000000391 0.000000191 20 6 0.000000543 0.000000107 0.000000250 21 6 0.000000024 -0.000000177 -0.000000002 22 6 -0.000000206 -0.000000005 -0.000000030 23 6 -0.000000887 0.000000183 -0.000000389 24 6 -0.000000495 0.000000003 -0.000000073 25 6 -0.000000407 0.000000026 -0.000000129 26 6 -0.000000706 0.000000200 -0.000000315 27 6 -0.000000687 0.000000222 -0.000000142 28 6 -0.000000258 -0.000000023 -0.000000075 29 6 0.000000089 -0.000000050 0.000000094 30 6 -0.000000011 -0.000000140 0.000000048 31 6 -0.000000088 -0.000000033 -0.000000360 32 1 -0.000000191 -0.000000171 -0.000000008 33 1 0.000000804 -0.000000768 0.000000504 34 1 -0.000000191 0.000000638 -0.000000229 35 1 0.000001124 0.000001108 0.000000061 36 1 0.000000280 -0.000000459 0.000000225 37 1 -0.000001181 0.000000328 -0.000000388 38 1 -0.000001081 0.000000282 -0.000000378 39 1 -0.000000922 0.000000293 -0.000000343 40 1 0.000000411 -0.000000233 0.000000182 41 1 0.000000285 -0.000000195 0.000000115 42 1 0.000000375 -0.000000794 0.000000332 43 1 -0.000000183 -0.000000983 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001468 RMS 0.000000464 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 0.000000057 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= -2.36D-11 DEPred=-1.98D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.34987008D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 -0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 -0.00000 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2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78647 0.00000 0.00000 0.00000 0.00000 2.78647 R37 2.64364 -0.00000 0.00000 -0.00000 -0.00000 2.64364 R38 2.64221 -0.00000 0.00000 0.00000 0.00000 2.64221 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R41 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R44 2.71040 -0.00000 0.00000 -0.00000 -0.00000 2.71040 R45 2.61604 0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R47 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A1 1.55224 0.00000 0.00000 0.00000 0.00000 1.55224 A2 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A3 1.79634 0.00000 0.00000 0.00000 0.00000 1.79634 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.90655 -0.00000 0.00000 -0.00000 -0.00000 1.90655 A6 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A7 2.28237 0.00000 0.00000 0.00000 0.00000 2.28238 A8 1.95571 0.00000 0.00000 0.00000 0.00000 1.95571 A9 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A10 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A11 2.12562 0.00000 0.00000 0.00000 0.00000 2.12562 A12 1.92730 -0.00000 0.00000 0.00000 0.00000 1.92730 A13 2.21085 0.00000 0.00000 0.00000 0.00000 2.21085 A14 2.14501 -0.00000 0.00000 -0.00000 -0.00000 2.14501 A15 1.93301 -0.00000 0.00000 -0.00000 -0.00000 1.93301 A16 1.88749 0.00000 0.00000 0.00000 0.00000 1.88749 A17 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A18 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A19 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A20 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A21 1.96963 0.00000 0.00000 -0.00000 -0.00000 1.96963 A22 2.01142 0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 0.00000 0.00000 0.00000 0.00000 2.00318 A24 2.12862 -0.00000 0.00000 -0.00000 -0.00000 2.12862 A25 2.10606 -0.00000 0.00000 -0.00000 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D96 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D97 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D98 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D101 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D102 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D103 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D104 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D105 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D112 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.756130D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681386 5.296132 7.291147 2 9 0 -1.137535 7.904986 3.756138 3 9 0 3.818346 9.714343 3.895153 4 8 0 3.133409 5.687222 4.876698 5 1 0 3.391163 5.429057 3.965720 6 7 0 5.358890 7.366267 0.981250 7 7 0 4.540816 5.973092 2.545047 8 7 0 5.011682 7.104870 3.122680 9 7 0 2.004546 7.550157 8.468184 10 7 0 -0.402231 9.353915 15.460038 11 6 0 4.769152 6.181539 1.262317 12 6 0 5.489049 7.920806 2.171431 13 6 0 4.924411 7.275548 4.563121 14 6 0 3.515678 7.001731 5.052189 15 6 0 2.372608 8.051829 4.905973 16 6 0 1.032753 7.532424 4.538638 17 6 0 0.076637 8.366336 4.096374 18 6 0 0.271816 9.798976 4.214810 19 6 0 1.548630 10.216399 4.189284 20 6 0 2.585971 9.405627 4.365745 21 6 0 3.013393 7.630614 6.283465 22 6 0 2.262697 6.939593 7.351495 23 6 0 1.047654 5.495999 8.873050 24 6 0 1.313250 6.747719 9.348477 25 6 0 0.937737 7.291096 10.666803 26 6 0 0.270413 6.511217 11.617351 27 6 0 -0.076445 7.036793 12.849082 28 6 0 0.242491 8.363438 13.153812 29 6 0 0.909806 9.151763 12.213021 30 6 0 1.251892 8.616319 10.983104 31 6 0 -0.114379 8.912074 14.430059 32 1 0 4.500593 5.453281 0.510677 33 1 0 5.907910 8.892260 2.387978 34 1 0 0.829469 6.475464 4.642601 35 1 0 -0.577677 10.416208 4.500407 36 1 0 3.614102 8.436812 6.691000 37 1 0 0.524799 4.685882 9.358428 38 1 0 0.017791 5.479886 11.399557 39 1 0 -0.593173 6.425032 13.579414 40 1 0 1.156740 10.180271 12.449831 41 1 0 1.768671 9.220193 10.248031 42 1 0 5.254244 8.281134 4.805013 43 1 0 5.585844 6.551693 5.046407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220031 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844447 4.941163 4.201223 0.000000 5 H 3.741586 5.165584 4.307104 0.981309 0.000000 6 N 7.591066 7.084756 4.046921 4.790248 4.065931 7 N 5.582121 6.119038 4.042488 2.738451 1.906826 8 N 5.633694 6.233324 2.971551 2.934999 2.478941 9 N 2.563294 5.674676 5.374587 4.200432 5.166619 10 N 9.356167 11.816148 12.316239 11.745318 12.724532 11 C 6.831181 6.639154 4.507389 3.997969 3.126255 12 C 6.899181 6.813454 2.996538 4.225685 3.718792 13 C 4.677330 6.147731 2.759942 2.414291 2.473311 14 C 3.359557 4.914062 2.964558 1.380167 1.915522 15 C 3.709542 3.696591 2.424019 2.484158 2.966558 16 C 3.605278 2.336933 3.596439 2.816347 3.211618 17 C 4.712530 1.342690 3.982211 4.138890 4.430662 18 C 5.632613 2.404963 3.561912 5.053051 5.374808 19 C 5.817920 3.570115 2.343115 4.847423 5.134545 20 C 5.124860 4.060547 1.354810 3.793060 4.076943 21 C 2.870447 4.867531 3.270154 2.402118 3.218930 22 C 1.744284 5.041840 4.697402 2.907094 3.875388 23 C 1.715803 6.063089 7.088766 4.511958 5.438603 24 C 2.544649 6.214488 6.694408 4.943120 5.918671 25 C 3.990984 7.241609 7.747598 6.396773 7.375026 26 C 4.709918 8.107008 9.081861 7.369676 8.334124 27 C 6.083627 9.195722 10.124797 8.699621 9.670742 28 C 6.771235 9.509517 10.016708 9.166796 10.146219 29 C 6.299688 8.790046 8.829667 8.412436 9.382625 30 C 4.983840 7.644893 7.617834 7.029076 7.998676 31 C 8.201456 10.770035 11.273607 10.593135 11.572495 32 H 7.344889 6.952148 5.484231 4.581055 3.628876 33 H 7.405181 7.244644 2.704381 4.915675 4.562572 34 H 3.021818 2.588137 4.470169 2.446276 2.848757 35 H 6.253541 2.678360 4.492657 6.023045 6.396035 36 H 3.736233 5.610196 3.080675 3.329115 4.064904 37 H 2.446171 6.671705 8.122823 5.281423 6.152208 38 H 4.436254 8.101712 9.417586 7.231718 8.163587 39 H 6.781618 9.949038 11.138491 9.495738 10.454187 40 H 7.123348 9.274745 8.971273 9.024802 9.977315 41 H 4.914167 7.233289 6.693609 6.572337 7.514827 42 H 5.277917 6.488179 2.223451 3.351338 3.508537 43 H 4.675476 6.978540 3.801550 2.605869 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633502 6.149436 0.000000 10 N 15.709125 14.235894 13.659395 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206125 14.606439 13 C 3.609266 2.432315 1.453140 4.883701 12.305915 14 C 4.483622 2.897372 2.443700 3.775356 11.366887 15 C 4.979090 3.820503 3.322887 3.616143 10.990152 16 C 5.603400 4.325787 4.244952 4.047965 11.164855 17 C 6.213400 5.297464 5.185947 4.847237 11.416545 18 C 6.500177 5.970750 5.560331 5.113779 11.274200 19 C 5.738713 5.446315 4.776190 5.062182 11.470817 20 C 4.827306 4.349559 3.566899 4.539915 11.489794 21 C 5.803855 4.365338 3.776259 2.407746 9.942120 22 C 7.095667 5.406098 5.046495 1.298624 8.870134 23 C 9.185051 7.243853 7.167198 2.301982 7.770078 24 C 9.314521 7.569933 7.250276 1.377212 6.861947 25 C 10.647168 8.982329 8.575867 2.457462 5.387564 26 C 11.821606 10.041545 9.746358 3.742175 4.826969 27 C 13.057445 11.341239 10.977093 4.877124 3.506036 28 C 13.241721 11.693385 11.178228 5.071625 2.591407 29 C 12.212086 10.805457 10.180838 4.217511 3.507910 30 C 10.884262 9.434219 8.843459 2.833375 4.829401 31 C 14.601941 13.098167 12.545889 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130206 7.348904 14.522733 34 H 5.891917 4.292576 4.494132 4.143774 11.261418 35 H 7.545160 7.054338 6.641087 5.534021 11.012392 36 H 6.065609 4.910972 4.057119 2.556406 9.688552 37 H 10.036435 8.012956 8.054078 3.344586 7.738189 38 H 11.858622 9.955067 9.802358 4.101971 5.627791 39 H 13.965197 12.178643 11.883597 5.842836 3.485909 40 H 12.534155 11.280827 10.550565 4.846627 3.489213 41 H 10.109399 8.807066 8.109398 2.452043 5.647630 42 H 3.933077 3.308094 2.067046 4.951130 12.110993 43 H 4.152173 2.771942 2.082400 5.052839 12.335040 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540739 0.000000 14 C 4.075174 3.610770 1.516144 0.000000 15 C 4.745275 4.148143 2.689211 1.559068 0.000000 16 C 5.149743 5.060937 3.900203 2.590422 1.483216 17 C 5.901264 5.761780 4.990850 3.821352 2.454761 18 C 6.482984 5.909520 5.304304 4.364450 2.818431 19 C 5.934559 4.986821 4.492689 3.866261 2.424448 20 C 4.979186 3.930340 3.169305 2.667261 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576550 22 C 6.628352 6.181035 3.869447 2.619281 2.688815 23 C 8.499574 8.397462 6.063953 4.791382 4.901577 24 C 8.811912 8.385906 6.018199 4.834594 4.749608 25 C 10.215440 9.658277 7.290319 6.184933 5.985376 26 C 11.294870 10.883314 8.485639 7.339871 7.199674 27 C 12.588264 12.073460 9.681050 8.584644 8.373836 28 C 12.909647 12.179285 9.843976 8.843319 8.524162 29 C 11.984769 11.104875 8.840713 7.917747 7.532768 30 C 10.620404 9.802185 7.516732 6.550372 6.205334 31 C 14.307136 13.514991 11.199290 10.235779 9.880958 32 H 1.080485 3.134299 4.463472 4.898274 5.531673 33 H 3.148315 1.079842 2.883101 4.049061 4.420971 34 H 5.199405 5.468765 4.173129 2.767750 2.221615 35 H 7.550247 6.961058 6.335665 5.358981 3.802494 36 H 5.990910 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004137 5.731685 5.879486 38 H 11.217459 11.002321 8.604428 7.405424 7.370664 39 H 13.435948 13.014332 10.604747 9.483080 9.309721 40 H 12.417723 11.380667 9.210481 8.390042 7.932111 41 H 9.948837 8.986717 6.786644 5.913576 5.501581 42 H 4.146602 2.668468 1.085590 2.172690 2.892507 43 H 3.888873 3.185800 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635575 2.647831 22 C 3.126720 4.172561 4.688120 4.609439 3.885941 23 C 4.788984 5.656707 6.388797 6.668644 6.161769 24 C 4.881494 5.633269 6.062119 6.221287 5.788947 25 C 6.133651 6.713283 6.954217 7.133641 6.847718 26 C 7.192510 7.748813 8.099814 8.398714 8.144029 27 C 8.398776 8.854435 9.072023 9.367116 9.201459 28 C 8.691163 9.058956 9.053584 9.246741 9.154680 29 C 7.844330 8.197013 8.049677 8.119230 8.028307 30 C 6.538653 6.990763 6.940391 6.986007 6.796485 31 C 10.052838 10.349848 10.260948 10.456593 10.431965 32 H 5.707296 6.396445 7.105506 6.703248 5.843661 33 H 5.499241 6.099095 5.993747 4.899120 3.900050 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376971 3.700228 2.720747 37 H 5.620605 6.437065 7.257034 7.639038 7.172957 38 H 7.232929 7.853123 8.386874 8.761624 8.454673 39 H 9.252328 9.702853 9.991372 10.350668 10.192281 40 H 8.343466 8.616102 8.291203 8.269916 8.245921 41 H 5.998942 6.436997 6.243022 6.144042 5.941687 42 H 4.295639 5.226571 5.241829 4.225630 2.928672 43 H 4.685115 5.877657 6.282936 5.519404 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540080 1.474534 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280594 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214923 4.270556 2.796158 29 C 6.472913 5.509850 4.953687 3.761356 2.419432 30 C 5.114793 4.125739 3.772326 2.483433 1.398198 31 C 8.819983 7.723163 6.625726 5.704826 4.230439 32 H 6.346466 7.349428 9.047314 9.483746 10.918718 33 H 5.014459 6.460417 8.787083 8.611533 9.788018 34 H 2.965861 3.099624 4.347833 4.738506 6.080131 35 H 4.882070 5.318203 6.780130 6.366883 7.077235 36 H 1.084846 2.122314 4.471730 3.899889 4.927738 37 H 4.931526 3.482425 1.079472 2.207471 2.944402 38 H 6.306636 4.853571 2.728391 2.737252 2.159563 39 H 8.227492 6.870789 5.070038 4.651818 3.402507 40 H 6.926180 6.141511 5.894715 4.628747 3.402129 41 H 4.449031 3.719559 4.034855 2.670156 2.141784 42 H 2.762320 4.151344 6.480841 6.206920 7.346632 43 H 3.051539 4.062906 6.029333 6.066407 7.330789 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254925 13.654644 12.787391 11.411863 33 H 11.073937 12.193850 12.177020 11.026326 9.779103 34 H 6.997211 8.275392 8.737832 8.029962 6.705497 35 H 8.162053 9.020646 8.931291 7.955868 6.972251 36 H 6.257564 7.314517 7.289793 6.190079 4.902491 37 H 2.915354 4.251228 5.292358 5.314228 4.314693 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624334 9.729938 9.737910 8.631959 7.368853 43 H 8.451790 9.652905 9.877442 8.943492 7.634802 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464029 4.163097 0.000000 34 H 10.130265 5.620926 6.059274 0.000000 35 H 10.053609 8.144779 6.989107 4.186854 0.000000 36 H 8.603516 6.919806 4.897447 3.974546 5.127155 37 H 6.632548 9.730290 9.760055 5.053163 7.592922 38 H 4.580538 11.775565 11.293642 6.877969 8.504125 39 H 2.671744 14.059966 13.175718 9.049480 9.917566 40 H 2.673083 13.269106 11.201494 8.647864 8.139853 41 H 4.596757 10.792085 8.889391 6.311615 6.322261 42 H 11.039100 5.196736 2.577365 4.781785 6.217928 43 H 11.230177 4.791359 3.556574 4.774094 7.295312 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621735 2.248045 0.000000 39 H 8.318574 4.700131 2.453234 0.000000 40 H 6.499416 6.335963 4.949131 4.294179 0.000000 41 H 4.083108 4.785247 4.287364 4.948671 2.478736 42 H 2.504247 7.485124 8.874427 10.706425 8.879161 43 H 3.185299 6.905719 8.515545 10.536058 9.359179 41 42 43 41 H 0.000000 42 H 6.531271 0.000000 43 H 6.982019 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185735 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571180617 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000008 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1270 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2852 2044. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000794 0.000000172 -0.000000291 2 9 0.000000325 0.000001393 -0.000000229 3 9 0.000000894 -0.000000229 0.000000354 4 8 -0.000000501 -0.000000131 -0.000000013 5 1 -0.000000469 -0.000000098 -0.000000110 6 7 0.000000435 -0.000000440 0.000000248 7 7 -0.000000246 -0.000000363 0.000000073 8 7 0.000000193 -0.000000574 0.000000031 9 7 -0.000000146 -0.000000092 -0.000000045 10 7 -0.000000098 0.000000029 -0.000000073 11 6 0.000000001 -0.000000305 0.000000080 12 6 0.000000509 -0.000000693 0.000000366 13 6 0.000000102 -0.000000694 0.000000209 14 6 -0.000000008 -0.000000354 0.000000017 15 6 0.000000237 0.000000190 0.000000045 16 6 0.000000122 0.000000605 -0.000000131 17 6 0.000000606 0.000001051 -0.000000083 18 6 0.000000877 0.000000754 0.000000063 19 6 0.000001147 0.000000550 0.000000195 20 6 0.000000847 0.000000079 0.000000238 21 6 0.000000047 -0.000000262 0.000000153 22 6 -0.000000260 -0.000000097 -0.000000071 23 6 -0.000000856 0.000000179 -0.000000287 24 6 -0.000000460 0.000000040 -0.000000164 25 6 -0.000000402 0.000000056 -0.000000115 26 6 -0.000000742 0.000000160 -0.000000193 27 6 -0.000000618 0.000000224 -0.000000226 28 6 -0.000000259 0.000000052 -0.000000038 29 6 0.000000028 -0.000000130 0.000000089 30 6 -0.000000008 -0.000000049 0.000000030 31 6 -0.000000141 -0.000000032 -0.000000130 32 1 -0.000000213 -0.000000155 -0.000000037 33 1 0.000000810 -0.000000866 0.000000404 34 1 -0.000000177 0.000000685 -0.000000210 35 1 0.000001147 0.000001173 0.000000046 36 1 0.000000313 -0.000000466 0.000000182 37 1 -0.000001166 0.000000300 -0.000000421 38 1 -0.000001027 0.000000262 -0.000000368 39 1 -0.000000884 0.000000262 -0.000000344 40 1 0.000000384 -0.000000203 0.000000142 41 1 0.000000244 -0.000000181 0.000000111 42 1 0.000000410 -0.000000842 0.000000322 43 1 -0.000000204 -0.000000959 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001393 RMS 0.000000456 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 213 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 1.77D-11 DEPred=-2.76D-12 R=-6.43D+00 Trust test=-6.43D+00 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-8.47267446D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 -0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R20 2.06580 -0.00000 0.00000 0.00000 0.00000 2.06580 R21 2.94621 0.00000 0.00000 0.00000 0.00000 2.94622 R22 2.77978 0.00000 0.00000 -0.00000 -0.00000 2.77978 R23 2.80287 -0.00000 0.00000 -0.00000 -0.00000 2.80287 R24 2.78383 0.00000 0.00000 0.00000 0.00000 2.78383 R25 2.97925 -0.00000 0.00000 -0.00000 -0.00000 2.97925 R26 2.53897 -0.00000 0.00000 0.00000 0.00000 2.53897 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74146 -0.00000 0.00000 -0.00000 -0.00000 2.74146 R29 2.53896 0.00000 0.00000 0.00000 0.00000 2.53896 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51026 0.00000 0.00000 0.00000 0.00000 2.51026 R32 2.79126 -0.00000 0.00000 0.00000 0.00000 2.79126 R33 2.05006 -0.00000 0.00000 0.00000 0.00000 2.05006 R34 2.57958 0.00000 0.00000 -0.00000 -0.00000 2.57958 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78647 0.00000 0.00000 -0.00000 -0.00000 2.78647 R37 2.64364 0.00000 0.00000 0.00000 0.00000 2.64364 R38 2.64221 0.00000 0.00000 0.00000 0.00000 2.64221 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R41 2.64195 -0.00000 0.00000 0.00000 0.00000 2.64195 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R44 2.71040 -0.00000 0.00000 0.00000 0.00000 2.71040 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R47 2.04585 0.00000 0.00000 -0.00000 -0.00000 2.04585 A1 1.55224 -0.00000 0.00000 -0.00000 -0.00000 1.55224 A2 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A3 1.79634 -0.00000 0.00000 -0.00000 -0.00000 1.79634 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.90655 0.00000 0.00000 0.00000 0.00000 1.90655 A6 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A7 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28237 A8 1.95571 -0.00000 0.00000 -0.00000 -0.00000 1.95571 A9 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A11 2.12562 0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 0.00000 0.00000 -0.00000 -0.00000 1.92730 A13 2.21085 -0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 -0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A22 2.01142 0.00000 0.00000 -0.00000 -0.00000 2.01142 A23 2.00318 -0.00000 0.00000 -0.00000 -0.00000 2.00318 A24 2.12862 0.00000 0.00000 0.00000 0.00000 2.12862 A25 2.10606 0.00000 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0.00000 0.00000 0.00001 0.00001 -1.95157 D79 -2.71209 0.00000 0.00000 0.00002 0.00002 -2.71207 D80 0.40455 0.00000 0.00000 0.00001 0.00001 0.40457 D81 0.00756 -0.00000 0.00000 0.00000 0.00000 0.00756 D82 -3.13545 -0.00000 0.00000 -0.00000 -0.00000 -3.13545 D83 -3.13926 0.00000 0.00000 0.00001 0.00001 -3.13924 D84 0.00092 0.00000 0.00000 0.00001 0.00001 0.00093 D85 -3.10792 0.00000 0.00000 0.00012 0.00012 -3.10780 D86 0.03379 0.00000 0.00000 0.00012 0.00012 0.03391 D87 0.03515 0.00000 0.00000 0.00012 0.00012 0.03527 D88 -3.10632 0.00000 0.00000 0.00012 0.00012 -3.10620 D89 -3.14006 -0.00000 0.00000 0.00001 0.00001 -3.14006 D90 0.00378 0.00000 0.00000 0.00001 0.00001 0.00380 D91 0.00141 -0.00000 0.00000 0.00001 0.00001 0.00142 D92 -3.13793 0.00000 0.00000 0.00001 0.00001 -3.13791 D93 3.14056 -0.00000 0.00000 -0.00001 -0.00001 3.14055 D94 -0.00055 0.00000 0.00000 -0.00001 -0.00001 -0.00055 D95 -0.00092 -0.00000 0.00000 -0.00001 -0.00001 -0.00092 D96 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14116 D97 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13840 -0.00000 0.00000 -0.00001 -0.00001 3.13839 D100 -0.00201 -0.00000 0.00000 -0.00001 -0.00001 -0.00201 D101 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D103 3.14044 -0.00000 0.00000 -0.00001 -0.00001 3.14043 D104 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D105 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00046 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D108 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000446 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-6.445579D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681378 5.296127 7.291145 2 9 0 -1.137524 7.905056 3.756150 3 9 0 3.818387 9.714332 3.895175 4 8 0 3.133381 5.687215 4.876690 5 1 0 3.391119 5.429056 3.965705 6 7 0 5.358900 7.366259 0.981249 7 7 0 4.540765 5.973095 2.545026 8 7 0 5.011676 7.104846 3.122675 9 7 0 2.004549 7.550149 8.468185 10 7 0 -0.402270 9.353925 15.460020 11 6 0 4.769113 6.181552 1.262299 12 6 0 5.489079 7.920776 2.171439 13 6 0 4.924411 7.275510 4.563118 14 6 0 3.515674 7.001715 5.052188 15 6 0 2.372621 8.051837 4.905984 16 6 0 1.032757 7.532456 4.538648 17 6 0 0.076655 8.366385 4.096385 18 6 0 0.271858 9.799020 4.214824 19 6 0 1.548679 10.216423 4.189302 20 6 0 2.586007 9.405634 4.365762 21 6 0 3.013403 7.630600 6.283469 22 6 0 2.262698 6.939584 7.351496 23 6 0 1.047649 5.495995 8.873049 24 6 0 1.313251 6.747713 9.348477 25 6 0 0.937736 7.291091 10.666803 26 6 0 0.270533 6.511171 11.617402 27 6 0 -0.076335 7.036750 12.849128 28 6 0 0.242471 8.363439 13.153803 29 6 0 0.909669 9.151803 12.212962 30 6 0 1.251765 8.616357 10.983050 31 6 0 -0.114410 8.912079 14.430046 32 1 0 4.500526 5.453315 0.510648 33 1 0 5.907980 8.892209 2.387999 34 1 0 0.829454 6.475499 4.642610 35 1 0 -0.577625 10.416267 4.500420 36 1 0 3.614129 8.436784 6.691007 37 1 0 0.524780 4.685883 9.358423 38 1 0 0.018022 5.479803 11.399654 39 1 0 -0.592968 6.424957 13.579501 40 1 0 1.156504 10.180345 12.449730 41 1 0 1.768456 9.220261 10.247939 42 1 0 5.254266 8.281087 4.805020 43 1 0 5.585830 6.551637 5.046395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220049 0.000000 3 F 5.968246 5.277677 0.000000 4 O 2.844442 4.941160 4.201224 0.000000 5 H 3.741582 5.165569 4.307102 0.981310 0.000000 6 N 7.591073 7.084766 4.046924 4.790259 4.065943 7 N 5.582117 6.119009 4.042473 2.738452 1.906829 8 N 5.633692 6.233321 2.971550 2.935003 2.478947 9 N 2.563294 5.674668 5.374581 4.200431 5.166617 10 N 9.356166 11.816108 12.316229 11.745318 12.724531 11 C 6.831184 6.639136 4.507378 3.997976 3.126264 12 C 6.899185 6.813474 2.996551 4.225695 3.718803 13 C 4.677322 6.147730 2.759944 2.414290 2.473313 14 C 3.359553 4.914061 2.964558 1.380167 1.915520 15 C 3.709547 3.696591 2.424019 2.484160 2.966554 16 C 3.605289 2.336933 3.596440 2.816346 3.211608 17 C 4.712547 1.342690 3.982211 4.138888 4.430649 18 C 5.632632 2.404962 3.561912 5.053051 5.374797 19 C 5.817933 3.570116 2.343114 4.847423 5.134537 20 C 5.124867 4.060547 1.354810 3.793060 4.076938 21 C 2.870447 4.867532 3.270151 2.402118 3.218928 22 C 1.744284 5.041841 4.697399 2.907092 3.875385 23 C 1.715803 6.063102 7.088765 4.511954 5.438599 24 C 2.544649 6.214489 6.694404 4.943118 5.918668 25 C 3.990984 7.241601 7.747593 6.396771 7.375024 26 C 4.709917 8.107085 9.081867 7.369668 8.334117 27 C 6.083626 9.195778 10.124801 8.699615 9.670736 28 C 6.771235 9.509489 10.016700 9.166795 10.146218 29 C 6.299688 8.789941 8.829647 8.412441 9.382628 30 C 4.983840 7.644785 7.617813 7.029081 7.998678 31 C 8.201456 10.770001 11.273598 10.593135 11.572494 32 H 7.344892 6.952117 5.484214 4.581061 3.628883 33 H 7.405188 7.244684 2.704416 4.915687 4.562584 34 H 3.021825 2.588136 4.470171 2.446275 2.848750 35 H 6.253565 2.678359 4.492656 6.023046 6.396024 36 H 3.736230 5.610199 3.080670 3.329114 4.064903 37 H 2.446172 6.671716 8.122821 5.281419 6.152204 38 H 4.436253 8.101870 9.417602 7.231704 8.163575 39 H 6.781617 9.949144 11.138502 9.495728 10.454178 40 H 7.123348 9.274581 8.971243 9.024810 9.977321 41 H 4.914168 7.233106 6.693575 6.572348 7.514835 42 H 5.277909 6.488182 2.223456 3.351337 3.508539 43 H 4.675462 6.978537 3.801553 2.605865 2.691623 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355099 0.000000 9 N 8.206077 6.633499 6.149438 0.000000 10 N 15.709129 14.235895 13.659402 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206131 14.606448 13 C 3.609266 2.432317 1.453141 4.883704 12.305927 14 C 4.483628 2.897367 2.443702 3.775356 11.366889 15 C 4.979098 3.820489 3.322889 3.616136 10.990139 16 C 5.603412 4.325767 4.244953 4.047956 11.164830 17 C 6.213408 5.297436 5.185944 4.847230 11.416515 18 C 6.500179 5.970720 5.560327 5.113777 11.274174 19 C 5.738713 5.446289 4.776187 5.062181 11.470798 20 C 4.827310 4.349538 3.566898 4.539911 11.489780 21 C 5.803858 4.365331 3.776259 2.407746 9.942121 22 C 7.095672 5.406094 5.046496 1.298624 8.870134 23 C 9.185057 7.243850 7.167197 2.301982 7.770076 24 C 9.314526 7.569930 7.250276 1.377211 6.861947 25 C 10.647173 8.982327 8.575869 2.457462 5.387564 26 C 11.821608 10.041535 9.746347 3.742173 4.826970 27 C 13.057447 11.341231 10.977085 4.877123 3.506037 28 C 13.241725 11.693384 11.178234 5.071625 2.591408 29 C 12.212093 10.805464 10.180856 4.217513 3.507909 30 C 10.884270 9.434225 8.843477 2.833378 4.829400 31 C 14.601946 13.098168 12.545895 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599361 16.209131 33 H 2.146849 3.227252 2.130206 7.348916 14.522748 34 H 5.891935 4.292564 4.494136 4.143759 11.261388 35 H 7.545161 7.054308 6.641083 5.534023 11.012364 36 H 6.065608 4.910966 4.057117 2.556409 9.688560 37 H 10.036442 8.012954 8.054077 3.344586 7.738187 38 H 11.858619 9.955048 9.802333 4.101967 5.627793 39 H 13.965197 12.178631 11.883581 5.842834 3.485911 40 H 12.534164 11.280840 10.550593 4.846630 3.489211 41 H 10.109410 8.807080 8.109430 2.452049 5.647629 42 H 3.933076 3.308093 2.067045 4.951132 12.111004 43 H 4.152171 2.771952 2.082401 5.052845 12.335062 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075173 3.610778 1.516144 0.000000 15 C 4.745269 4.148159 2.689214 1.559070 0.000000 16 C 5.149735 5.060957 3.900204 2.590422 1.483215 17 C 5.901246 5.761798 4.990850 3.821352 2.454760 18 C 6.482961 5.909536 5.304306 4.364451 2.818432 19 C 5.934538 4.986835 4.492692 3.866263 2.424448 20 C 4.979171 3.930355 3.169308 2.667262 1.473140 21 C 5.513113 4.808531 2.595698 1.470995 1.576549 22 C 6.628352 6.181041 3.869446 2.619280 2.688814 23 C 8.499577 8.397467 6.063948 4.791380 4.901580 24 C 8.811913 8.385911 6.018198 4.834593 4.749606 25 C 10.215440 9.658283 7.290321 6.184933 5.985371 26 C 11.294868 10.883310 8.485618 7.339865 7.199692 27 C 12.588263 12.073458 9.681035 8.584640 8.373848 28 C 12.909648 12.179293 9.843984 8.843321 8.524152 29 C 11.984771 11.104892 8.840744 7.917754 7.532735 30 C 10.620406 9.802201 7.516763 6.550380 6.205299 31 C 14.307136 13.515000 11.199301 10.235782 9.880947 32 H 1.080485 3.134299 4.463473 4.898271 5.531661 33 H 3.148314 1.079842 2.883100 4.049074 4.421000 34 H 5.199406 5.468786 4.173130 2.767750 2.221615 35 H 7.550222 6.961073 6.335668 5.358984 3.802495 36 H 5.990905 4.920183 2.755596 2.180561 2.208129 37 H 9.262754 9.314587 7.004132 5.731682 5.879487 38 H 11.217455 11.002307 8.604385 7.405411 7.370702 39 H 13.435946 13.014325 10.604719 9.483072 9.309745 40 H 12.417726 11.380691 9.210529 8.390054 7.932062 41 H 9.948841 8.986744 6.786701 5.913590 5.501520 42 H 4.146600 2.668466 1.085590 2.172690 2.892512 43 H 3.888879 3.185793 1.093172 2.118526 3.548947 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450716 0.000000 19 C 2.755340 2.366037 1.343558 0.000000 20 C 2.439523 2.729367 2.352194 1.328370 0.000000 21 C 2.641399 3.734863 4.061700 3.635579 2.647832 22 C 3.126718 4.172563 4.688126 4.609443 3.885941 23 C 4.788990 5.656720 6.388813 6.668655 6.161774 24 C 4.881491 5.633270 6.062126 6.221291 5.788947 25 C 6.133642 6.713278 6.954217 7.133641 6.847715 26 C 7.192549 7.748877 8.099884 8.398763 8.144054 27 C 8.398803 8.854482 9.072078 9.367155 9.201477 28 C 8.691144 9.058936 9.053569 9.246729 9.154671 29 C 7.844267 8.196927 8.049591 8.119167 8.028268 30 C 6.538587 6.990674 6.940302 6.985942 6.796445 31 C 10.052816 10.349823 10.260928 10.456578 10.431954 32 H 5.707279 6.396415 7.105470 6.703216 5.843639 33 H 5.499275 6.099133 5.993786 4.899158 3.900085 34 H 1.081341 2.107253 3.397015 3.836312 3.427509 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387566 4.376979 3.700234 2.720748 37 H 5.620609 6.437076 7.257048 7.639048 7.172960 38 H 7.233013 7.853249 8.387005 8.761716 8.454722 39 H 9.252381 9.702939 9.991467 10.350734 10.192316 40 H 8.343371 8.615967 8.291061 8.269811 8.245859 41 H 5.998829 6.436840 6.242856 6.143918 5.941613 42 H 4.295642 5.226575 5.241835 4.225638 2.928679 43 H 4.685113 5.877655 6.282938 5.519408 4.196129 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101418 4.727601 3.027534 2.508233 1.398955 27 C 7.280592 5.975322 4.409816 3.777439 2.419830 28 C 7.444233 6.306778 5.214921 4.270555 2.796157 29 C 6.472916 5.509851 4.953685 3.761356 2.419431 30 C 5.114797 4.125741 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704826 4.230439 32 H 6.346461 7.349427 9.047316 9.483745 10.918717 33 H 5.014471 6.460428 8.787091 8.611542 9.788028 34 H 2.965858 3.099617 4.347833 4.738496 6.080116 35 H 4.882078 5.318213 6.780153 6.366896 7.077240 36 H 1.084846 2.122315 4.471730 3.899891 4.927742 37 H 4.931525 3.482424 1.079472 2.207471 2.944401 38 H 6.306630 4.853567 2.728393 2.737250 2.159562 39 H 8.227489 6.870787 5.070038 4.651817 3.402507 40 H 6.926186 6.141514 5.894713 4.628747 3.402129 41 H 4.449038 3.719563 4.034854 2.670157 2.141784 42 H 2.762320 4.151343 6.480835 6.206918 7.346633 43 H 3.051540 4.062905 6.029324 6.066407 7.330794 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254925 13.654641 12.787386 11.411857 33 H 11.073935 12.193851 12.177033 11.026351 9.779128 34 H 6.997241 8.275409 8.737807 8.029899 6.705431 35 H 8.162143 9.020718 8.931276 7.955767 6.972148 36 H 6.257554 7.314511 7.289800 6.190100 4.902513 37 H 2.915356 4.251228 5.292356 5.314224 4.314689 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624311 9.729921 9.737918 8.631992 7.368885 43 H 8.451754 9.652880 9.877458 8.943547 7.634858 31 32 33 34 35 31 C 0.000000 32 H 15.066862 0.000000 33 H 13.464044 4.163096 0.000000 34 H 10.130237 5.620920 6.059306 0.000000 35 H 10.053588 8.144740 6.989146 4.186854 0.000000 36 H 8.603524 6.919800 4.897453 3.974542 5.127165 37 H 6.632546 9.730294 9.760063 5.053161 7.592943 38 H 4.580539 11.775568 11.293629 6.878043 8.504288 39 H 2.671745 14.059968 13.175712 9.049523 9.917686 40 H 2.673083 13.269099 11.201529 8.647773 8.139680 41 H 4.596757 10.792078 8.889429 6.311510 6.322065 42 H 11.039110 5.196734 2.577364 4.781787 6.217936 43 H 11.230197 4.791367 3.556562 4.774092 7.295316 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621712 2.248052 0.000000 39 H 8.318561 4.700132 2.453234 0.000000 40 H 6.499447 6.335959 4.949131 4.294179 0.000000 41 H 4.083149 4.785243 4.287365 4.948672 2.478735 42 H 2.504244 7.485118 8.874381 10.706394 8.879213 43 H 3.185300 6.905711 8.515469 10.536009 9.359264 41 42 43 41 H 0.000000 42 H 6.531331 0.000000 43 H 6.982117 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185741 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572758495 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000069 0.000057 -0.000037 Rot= 1.000000 -0.000001 0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1043 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3272 3179. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000810 -0.000000017 -0.000000080 2 9 0.000000537 0.000001493 -0.000000223 3 9 0.000001252 -0.000000392 0.000000288 4 8 -0.000000338 -0.000000272 -0.000000685 5 1 -0.000000617 -0.000000061 0.000000160 6 7 0.000000514 -0.000000426 0.000000357 7 7 -0.000000158 -0.000000384 -0.000000155 8 7 0.000000291 -0.000000277 0.000000613 9 7 -0.000000042 -0.000000116 -0.000000043 10 7 -0.000000179 0.000000072 0.000000270 11 6 -0.000000213 -0.000000669 0.000000139 12 6 0.000000293 -0.000000631 0.000000062 13 6 0.000000056 -0.000000741 -0.000000039 14 6 -0.000000231 0.000000156 0.000000208 15 6 0.000000680 -0.000000094 -0.000000133 16 6 0.000000172 0.000000756 -0.000000046 17 6 0.000000106 0.000000521 -0.000000136 18 6 0.000001208 0.000001252 0.000000131 19 6 0.000001230 0.000000431 0.000000178 20 6 0.000000393 0.000000048 0.000000261 21 6 0.000000038 -0.000000210 0.000000097 22 6 -0.000000182 0.000000085 -0.000000058 23 6 -0.000000889 0.000000218 -0.000000479 24 6 -0.000000539 -0.000000034 -0.000000021 25 6 -0.000000390 0.000000023 -0.000000144 26 6 -0.000000713 0.000000193 -0.000000416 27 6 -0.000000726 0.000000287 -0.000000045 28 6 -0.000000303 -0.000000061 0.000000037 29 6 0.000000110 0.000000018 0.000000150 30 6 0.000000013 -0.000000214 0.000000039 31 6 -0.000000042 -0.000000026 -0.000000552 32 1 -0.000000184 -0.000000181 -0.000000024 33 1 0.000000800 -0.000000726 0.000000565 34 1 -0.000000179 0.000000608 -0.000000254 35 1 0.000001089 0.000001098 0.000000071 36 1 0.000000263 -0.000000444 0.000000225 37 1 -0.000001190 0.000000332 -0.000000367 38 1 -0.000001082 0.000000277 -0.000000382 39 1 -0.000000908 0.000000293 -0.000000357 40 1 0.000000404 -0.000000255 0.000000170 41 1 0.000000287 -0.000000191 0.000000089 42 1 0.000000361 -0.000000748 0.000000354 43 1 -0.000000185 -0.000000992 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001493 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000531 RMS 0.000000110 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= 7.28D-12 DEPred=-6.45D-11 R=-1.13D-01 Trust test=-1.13D-01 RLast= 2.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.01145991D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68526 0.31474 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 -0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 0.00000 -0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R20 2.06580 0.00000 -0.00000 0.00000 0.00000 2.06580 R21 2.94622 -0.00000 -0.00000 -0.00000 -0.00000 2.94621 R22 2.77978 0.00000 0.00000 0.00000 0.00000 2.77978 R23 2.80287 0.00000 0.00000 0.00000 0.00000 2.80287 R24 2.78383 -0.00000 -0.00000 -0.00000 -0.00000 2.78383 R25 2.97925 0.00000 0.00000 0.00000 0.00000 2.97925 R26 2.53897 0.00000 -0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74146 0.00000 0.00000 0.00000 0.00000 2.74146 R29 2.53896 -0.00000 -0.00000 -0.00000 -0.00000 2.53896 R30 2.05640 0.00000 -0.00000 0.00000 0.00000 2.05640 R31 2.51026 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00087 D109 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D112 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.933267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681376 5.296130 7.291143 2 9 0 -1.137528 7.905038 3.756145 3 9 0 3.818376 9.714334 3.895165 4 8 0 3.133389 5.687218 4.876691 5 1 0 3.391136 5.429056 3.965710 6 7 0 5.358893 7.366258 0.981249 7 7 0 4.540790 5.973089 2.545037 8 7 0 5.011679 7.104853 3.122678 9 7 0 2.004548 7.550151 8.468184 10 7 0 -0.402255 9.353919 15.460028 11 6 0 4.769131 6.181541 1.262308 12 6 0 5.489063 7.920787 2.171435 13 6 0 4.924411 7.275523 4.563119 14 6 0 3.515675 7.001721 5.052188 15 6 0 2.372618 8.051835 4.905979 16 6 0 1.032756 7.532448 4.538643 17 6 0 0.076650 8.366372 4.096382 18 6 0 0.271847 9.799009 4.214821 19 6 0 1.548666 10.216417 4.189297 20 6 0 2.585997 9.405632 4.365755 21 6 0 3.013399 7.630605 6.283467 22 6 0 2.262696 6.939588 7.351495 23 6 0 1.047646 5.495998 8.873047 24 6 0 1.313249 6.747715 9.348477 25 6 0 0.937736 7.291092 10.666803 26 6 0 0.270497 6.511184 11.617387 27 6 0 -0.076367 7.036761 12.849115 28 6 0 0.242478 8.363438 13.153807 29 6 0 0.909710 9.151790 12.212980 30 6 0 1.251803 8.616345 10.983066 31 6 0 -0.114398 8.912076 14.430051 32 1 0 4.500558 5.453293 0.510663 33 1 0 5.907944 8.892230 2.387988 34 1 0 0.829458 6.475489 4.642604 35 1 0 -0.577639 10.416252 4.500419 36 1 0 3.614119 8.436794 6.691005 37 1 0 0.524779 4.685885 9.358422 38 1 0 0.017954 5.479827 11.399625 39 1 0 -0.593027 6.424978 13.579476 40 1 0 1.156575 10.180323 12.449761 41 1 0 1.768519 9.220241 10.247966 42 1 0 5.254258 8.281104 4.805018 43 1 0 5.585835 6.551657 5.046400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220041 0.000000 3 F 5.968246 5.277676 0.000000 4 O 2.844446 4.941162 4.201222 0.000000 5 H 3.741585 5.165579 4.307101 0.981309 0.000000 6 N 7.591068 7.084760 4.046920 4.790251 4.065934 7 N 5.582118 6.119028 4.042480 2.738450 1.906826 8 N 5.633693 6.233323 2.971548 2.935000 2.478942 9 N 2.563294 5.674671 5.374585 4.200432 5.166619 10 N 9.356166 11.816123 12.316237 11.745318 12.724533 11 C 6.831181 6.639148 4.507383 3.997971 3.126257 12 C 6.899182 6.813461 2.996540 4.225688 3.718795 13 C 4.677326 6.147731 2.759941 2.414291 2.473312 14 C 3.359555 4.914062 2.964557 1.380167 1.915521 15 C 3.709546 3.696591 2.424019 2.484159 2.966556 16 C 3.605285 2.336933 3.596439 2.816347 3.211615 17 C 4.712540 1.342690 3.982211 4.138889 4.430657 18 C 5.632624 2.404963 3.561912 5.053051 5.374803 19 C 5.817928 3.570116 2.343115 4.847423 5.134541 20 C 5.124864 4.060547 1.354810 3.793059 4.076940 21 C 2.870447 4.867531 3.270153 2.402118 3.218929 22 C 1.744284 5.041841 4.697401 2.907093 3.875387 23 C 1.715803 6.063097 7.088767 4.511957 5.438602 24 C 2.544649 6.214489 6.694408 4.943120 5.918670 25 C 3.990984 7.241604 7.747597 6.396773 7.375025 26 C 4.709917 8.107064 9.081868 7.369671 8.334120 27 C 6.083626 9.195764 10.124803 8.699618 9.670739 28 C 6.771235 9.509500 10.016706 9.166797 10.146219 29 C 6.299688 8.789973 8.829657 8.412440 9.382628 30 C 4.983840 7.644818 7.617823 7.029081 7.998679 31 C 8.201456 10.770013 11.273605 10.593136 11.572495 32 H 7.344889 6.952138 5.484223 4.581056 3.628878 33 H 7.405183 7.244658 2.704391 4.915678 4.562576 34 H 3.021823 2.588137 4.470169 2.446276 2.848755 35 H 6.253554 2.678360 4.492657 6.023045 6.396031 36 H 3.736231 5.610197 3.080674 3.329115 4.064904 37 H 2.446172 6.671710 8.122823 5.281422 6.152207 38 H 4.436253 8.101825 9.417600 7.231710 8.163580 39 H 6.781618 9.949115 11.138502 9.495733 10.454182 40 H 7.123348 9.274631 8.971256 9.024809 9.977320 41 H 4.914167 7.233160 6.693588 6.572345 7.514833 42 H 5.277913 6.488180 2.223452 3.351337 3.508537 43 H 4.675469 6.978539 3.801550 2.605867 2.691622 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633500 6.149436 0.000000 10 N 15.709127 14.235895 13.659400 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206127 14.606444 13 C 3.609266 2.432316 1.453140 4.883703 12.305922 14 C 4.483624 2.897370 2.443701 3.775356 11.366888 15 C 4.979092 3.820498 3.322887 3.616140 10.990145 16 C 5.603404 4.325780 4.244953 4.047961 11.164840 17 C 6.213403 5.297454 5.185946 4.847233 11.416526 18 C 6.500177 5.970739 5.560329 5.113777 11.274183 19 C 5.738712 5.446305 4.776187 5.062182 11.470806 20 C 4.827306 4.349550 3.566898 4.539914 11.489787 21 C 5.803856 4.365335 3.776259 2.407746 9.942121 22 C 7.095669 5.406096 5.046495 1.298624 8.870134 23 C 9.185053 7.243852 7.167197 2.301982 7.770077 24 C 9.314522 7.569931 7.250276 1.377212 6.861947 25 C 10.647170 8.982328 8.575868 2.457462 5.387564 26 C 11.821605 10.041538 9.746350 3.742173 4.826969 27 C 13.057445 11.341233 10.977087 4.877123 3.506036 28 C 13.241723 11.693385 11.178231 5.071625 2.591407 29 C 12.212090 10.805462 10.180850 4.217513 3.507909 30 C 10.884267 9.434224 8.843471 2.833377 4.829400 31 C 14.601943 13.098168 12.545892 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599362 16.209133 33 H 2.146849 3.227252 2.130205 7.348909 14.522741 34 H 5.891924 4.292572 4.494134 4.143767 11.261401 35 H 7.545160 7.054327 6.641084 5.534021 11.012372 36 H 6.065608 4.910969 4.057118 2.556407 9.688557 37 H 10.036437 8.012955 8.054078 3.344586 7.738187 38 H 11.858618 9.955054 9.802340 4.101968 5.627791 39 H 13.965195 12.178634 11.883585 5.842834 3.485909 40 H 12.534161 11.280837 10.550584 4.846629 3.489213 41 H 10.109406 8.807077 8.109420 2.452047 5.647629 42 H 3.933077 3.308093 2.067046 4.951131 12.111000 43 H 4.152172 2.771945 2.082400 5.052842 12.335053 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075173 3.610773 1.516144 0.000000 15 C 4.745273 4.148149 2.689212 1.559069 0.000000 16 C 5.149740 5.060944 3.900204 2.590422 1.483216 17 C 5.901258 5.761786 4.990850 3.821352 2.454761 18 C 6.482976 5.909525 5.304304 4.364450 2.818431 19 C 5.934550 4.986824 4.492689 3.866261 2.424448 20 C 4.979179 3.930344 3.169305 2.667261 1.473139 21 C 5.513114 4.808527 2.595698 1.470995 1.576550 22 C 6.628352 6.181037 3.869447 2.619280 2.688815 23 C 8.499575 8.397463 6.063950 4.791381 4.901579 24 C 8.811912 8.385908 6.018199 4.834594 4.749608 25 C 10.215440 9.658280 7.290320 6.184934 5.985374 26 C 11.294868 10.883309 8.485624 7.339867 7.199688 27 C 12.588263 12.073457 9.681039 8.584641 8.373847 28 C 12.909647 12.179289 9.843981 8.843320 8.524157 29 C 11.984771 11.104885 8.840734 7.917752 7.532746 30 C 10.620406 9.802195 7.516753 6.550378 6.205311 31 C 14.307136 13.514996 11.199297 10.235781 9.880952 32 H 1.080485 3.134299 4.463472 4.898273 5.531668 33 H 3.148315 1.079842 2.883101 4.049066 4.420981 34 H 5.199407 5.468773 4.173130 2.767750 2.221615 35 H 7.550238 6.961062 6.335665 5.358982 3.802494 36 H 5.990908 4.920183 2.755597 2.180561 2.208130 37 H 9.262751 9.314584 7.004135 5.731684 5.879487 38 H 11.217455 11.002310 8.604398 7.405415 7.370693 39 H 13.435946 13.014325 10.604727 9.483075 9.309740 40 H 12.417726 11.380683 9.210513 8.390050 7.932078 41 H 9.948841 8.986734 6.786683 5.913586 5.501540 42 H 4.146601 2.668468 1.085590 2.172690 2.892509 43 H 3.888875 3.185798 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061697 3.635577 2.647831 22 C 3.126719 4.172562 4.688123 4.609442 3.885941 23 C 4.788988 5.656714 6.388806 6.668650 6.161772 24 C 4.881493 5.633270 6.062123 6.221290 5.788948 25 C 6.133646 6.713280 6.954216 7.133642 6.847718 26 C 7.192540 7.748859 8.099863 8.398750 8.144049 27 C 8.398797 8.854469 9.072062 9.367145 9.201474 28 C 8.691152 9.058943 9.053574 9.246734 9.154676 29 C 7.844288 8.196954 8.049616 8.119187 8.028282 30 C 6.538609 6.990701 6.940328 6.985962 6.796459 31 C 10.052825 10.349832 10.260934 10.456584 10.431960 32 H 5.707290 6.396434 7.105493 6.703235 5.843652 33 H 5.499253 6.099108 5.993759 4.899132 3.900061 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387564 4.376974 3.700230 2.720748 37 H 5.620607 6.437070 7.257041 7.639043 7.172959 38 H 7.232990 7.853213 8.386967 8.761690 8.454710 39 H 9.252368 9.702915 9.991440 10.350717 10.192308 40 H 8.343401 8.616008 8.291102 8.269843 8.245880 41 H 5.998863 6.436887 6.242904 6.143955 5.941637 42 H 4.295640 5.226572 5.241830 4.225632 2.928674 43 H 4.685114 5.877656 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796158 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114796 4.125740 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346464 7.349427 9.047314 9.483745 10.918717 33 H 5.014464 6.460421 8.787086 8.611536 9.788022 34 H 2.965860 3.099621 4.347834 4.738502 6.080124 35 H 4.882073 5.318207 6.780142 6.366889 7.077236 36 H 1.084846 2.122314 4.471730 3.899890 4.927740 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853569 2.728393 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480838 6.206919 7.346632 43 H 3.051539 4.062906 6.029328 6.066406 7.330792 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254924 13.654643 12.787389 11.411860 33 H 11.073933 12.193847 12.177026 11.026340 9.779117 34 H 6.997236 8.275408 8.737818 8.029921 6.705454 35 H 8.162115 9.020696 8.931279 7.955795 6.972176 36 H 6.257557 7.314512 7.289797 6.190093 4.902506 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624318 9.729926 9.737915 8.631981 7.368875 43 H 8.451764 9.652886 9.877451 8.943529 7.634840 31 32 33 34 35 31 C 0.000000 32 H 15.066863 0.000000 33 H 13.464036 4.163096 0.000000 34 H 10.130249 5.620925 6.059286 0.000000 35 H 10.053593 8.144765 6.989119 4.186854 0.000000 36 H 8.603520 6.919804 4.897450 3.974544 5.127158 37 H 6.632546 9.730291 9.760058 5.053162 7.592932 38 H 4.580538 11.775566 11.293630 6.878025 8.504238 39 H 2.671745 14.059967 13.175711 9.049514 9.917650 40 H 2.673083 13.269103 11.201516 8.647803 8.139729 41 H 4.596757 10.792081 8.889414 6.311544 6.322120 42 H 11.039106 5.196736 2.577365 4.781786 6.217930 43 H 11.230189 4.791362 3.556570 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621719 2.248050 0.000000 39 H 8.318564 4.700131 2.453234 0.000000 40 H 6.499437 6.335959 4.949131 4.294179 0.000000 41 H 4.083136 4.785244 4.287364 4.948672 2.478736 42 H 2.504246 7.485122 8.874395 10.706403 8.879197 43 H 3.185299 6.905716 8.515491 10.536022 9.359236 41 42 43 41 H 0.000000 42 H 6.531313 0.000000 43 H 6.982086 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185739 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572665796 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3041. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1223 324. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3041. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3324 1223. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000803 0.000000117 -0.000000275 2 9 0.000000401 0.000001409 -0.000000213 3 9 0.000001085 -0.000000210 0.000000285 4 8 -0.000000510 -0.000000152 -0.000000075 5 1 -0.000000464 -0.000000100 -0.000000099 6 7 0.000000425 -0.000000463 0.000000279 7 7 -0.000000232 -0.000000432 0.000000010 8 7 0.000000192 -0.000000549 0.000000146 9 7 -0.000000152 -0.000000120 -0.000000043 10 7 -0.000000096 0.000000013 -0.000000072 11 6 0.000000004 -0.000000306 0.000000099 12 6 0.000000482 -0.000000663 0.000000231 13 6 0.000000074 -0.000000729 0.000000213 14 6 -0.000000004 -0.000000238 0.000000063 15 6 0.000000315 -0.000000045 0.000000056 16 6 0.000000021 0.000000640 -0.000000172 17 6 0.000000559 0.000001109 -0.000000102 18 6 0.000000922 0.000000756 0.000000110 19 6 0.000000904 0.000000617 0.000000176 20 6 0.000000791 0.000000098 0.000000289 21 6 0.000000069 -0.000000298 0.000000170 22 6 -0.000000266 -0.000000039 -0.000000040 23 6 -0.000000857 0.000000178 -0.000000314 24 6 -0.000000432 0.000000077 -0.000000189 25 6 -0.000000395 0.000000067 -0.000000119 26 6 -0.000000768 0.000000160 -0.000000205 27 6 -0.000000638 0.000000289 -0.000000196 28 6 -0.000000262 0.000000039 -0.000000032 29 6 0.000000033 -0.000000147 0.000000132 30 6 0.000000006 -0.000000058 0.000000053 31 6 -0.000000129 -0.000000024 -0.000000184 32 1 -0.000000203 -0.000000156 -0.000000026 33 1 0.000000807 -0.000000829 0.000000434 34 1 -0.000000163 0.000000658 -0.000000210 35 1 0.000001210 0.000001122 0.000000028 36 1 0.000000321 -0.000000440 0.000000182 37 1 -0.000001173 0.000000294 -0.000000416 38 1 -0.000001044 0.000000261 -0.000000378 39 1 -0.000000893 0.000000266 -0.000000357 40 1 0.000000395 -0.000000222 0.000000141 41 1 0.000000258 -0.000000190 0.000000111 42 1 0.000000417 -0.000000797 0.000000330 43 1 -0.000000202 -0.000000962 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001409 RMS 0.000000457 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 0.000000038 Search for a local minimum. Step number 215 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -1.27D-11 DEPred=-1.93D-11 R= 6.59D-01 Trust test= 6.59D-01 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.07041472D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 -0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 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0.00000 0.00000 2.09413 A7 2.28238 0.00000 0.00000 -0.00000 -0.00000 2.28237 A8 1.95571 -0.00000 0.00000 -0.00000 -0.00000 1.95571 A9 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A11 2.12562 -0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 0.00000 0.00000 -0.00000 -0.00000 1.92730 A13 2.21085 -0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 -0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 -0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A22 2.01142 0.00000 0.00000 -0.00000 -0.00000 2.01142 A23 2.00318 0.00000 0.00000 -0.00000 -0.00000 2.00318 A24 2.12862 0.00000 0.00000 0.00000 0.00000 2.12862 A25 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.256444D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681369 5.296129 7.291141 2 9 0 -1.137523 7.905069 3.756149 3 9 0 3.818393 9.714331 3.895176 4 8 0 3.133377 5.687215 4.876687 5 1 0 3.391120 5.429055 3.965703 6 7 0 5.358897 7.366254 0.981249 7 7 0 4.540772 5.973088 2.545029 8 7 0 5.011677 7.104843 3.122676 9 7 0 2.004549 7.550147 8.468184 10 7 0 -0.402269 9.353923 15.460021 11 6 0 4.769117 6.181544 1.262301 12 6 0 5.489074 7.920774 2.171438 13 6 0 4.924411 7.275507 4.563119 14 6 0 3.515673 7.001715 5.052187 15 6 0 2.372623 8.051838 4.905983 16 6 0 1.032758 7.532461 4.538646 17 6 0 0.076658 8.366394 4.096386 18 6 0 0.271865 9.799029 4.214829 19 6 0 1.548686 10.216429 4.189307 20 6 0 2.586012 9.405636 4.365764 21 6 0 3.013402 7.630599 6.283469 22 6 0 2.262695 6.939584 7.351495 23 6 0 1.047640 5.495997 8.873045 24 6 0 1.313248 6.747713 9.348476 25 6 0 0.937735 7.291090 10.666802 26 6 0 0.270550 6.511164 11.617409 27 6 0 -0.076318 7.036743 12.849136 28 6 0 0.242471 8.363438 13.153803 29 6 0 0.909652 9.151808 12.212955 30 6 0 1.251748 8.616362 10.983042 31 6 0 -0.114409 8.912078 14.430046 32 1 0 4.500534 5.453304 0.510652 33 1 0 5.907969 8.892210 2.387996 34 1 0 0.829452 6.475504 4.642603 35 1 0 -0.577617 10.416276 4.500428 36 1 0 3.614129 8.436782 6.691009 37 1 0 0.524766 4.685887 9.358417 38 1 0 0.018055 5.479791 11.399668 39 1 0 -0.592936 6.424945 13.579515 40 1 0 1.156473 10.180355 12.449716 41 1 0 1.768425 9.220270 10.247926 42 1 0 5.254267 8.281084 4.805021 43 1 0 5.585829 6.551633 5.046396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220047 0.000000 3 F 5.968246 5.277676 0.000000 4 O 2.844444 4.941161 4.201224 0.000000 5 H 3.741584 5.165575 4.307102 0.981310 0.000000 6 N 7.591071 7.084763 4.046923 4.790255 4.065938 7 N 5.582118 6.119019 4.042478 2.738451 1.906827 8 N 5.633693 6.233322 2.971550 2.935001 2.478944 9 N 2.563294 5.674669 5.374582 4.200432 5.166618 10 N 9.356166 11.816107 12.316230 11.745318 12.724532 11 C 6.831183 6.639143 4.507382 3.997973 3.126260 12 C 6.899184 6.813468 2.996547 4.225691 3.718799 13 C 4.677325 6.147731 2.759943 2.414291 2.473312 14 C 3.359555 4.914062 2.964558 1.380167 1.915520 15 C 3.709547 3.696591 2.424019 2.484159 2.966555 16 C 3.605289 2.336933 3.596440 2.816347 3.211612 17 C 4.712545 1.342690 3.982211 4.138889 4.430653 18 C 5.632628 2.404962 3.561912 5.053051 5.374801 19 C 5.817931 3.570116 2.343115 4.847424 5.134540 20 C 5.124866 4.060547 1.354810 3.793060 4.076940 21 C 2.870447 4.867531 3.270152 2.402118 3.218929 22 C 1.744284 5.041841 4.697400 2.907093 3.875386 23 C 1.715803 6.063101 7.088766 4.511956 5.438601 24 C 2.544649 6.214489 6.694406 4.943119 5.918670 25 C 3.990984 7.241602 7.747594 6.396772 7.375025 26 C 4.709917 8.107099 9.081870 7.369668 8.334118 27 C 6.083626 9.195790 10.124804 8.699615 9.670737 28 C 6.771235 9.509489 10.016702 9.166796 10.146219 29 C 6.299687 8.789929 8.829647 8.412442 9.382629 30 C 4.983840 7.644772 7.617812 7.029083 7.998680 31 C 8.201455 10.770000 11.273599 10.593136 11.572495 32 H 7.344891 6.952128 5.484220 4.581058 3.628880 33 H 7.405185 7.244670 2.704404 4.915682 4.562580 34 H 3.021827 2.588137 4.470170 2.446276 2.848752 35 H 6.253559 2.678359 4.492657 6.023045 6.396028 36 H 3.736231 5.610197 3.080672 3.329115 4.064904 37 H 2.446172 6.671713 8.122822 5.281422 6.152206 38 H 4.436253 8.101896 9.417607 7.231704 8.163576 39 H 6.781617 9.949164 11.138506 9.495729 10.454179 40 H 7.123348 9.274560 8.971241 9.024812 9.977323 41 H 4.914167 7.233081 6.693572 6.572350 7.514836 42 H 5.277911 6.488181 2.223454 3.351337 3.508538 43 H 4.675465 6.978538 3.801552 2.605866 2.691622 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206075 6.633500 6.149437 0.000000 10 N 15.709128 14.235896 13.659402 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206129 14.606446 13 C 3.609266 2.432316 1.453141 4.883704 12.305926 14 C 4.483626 2.897368 2.443701 3.775356 11.366889 15 C 4.979095 3.820494 3.322888 3.616138 10.990140 16 C 5.603408 4.325774 4.244953 4.047958 11.164832 17 C 6.213406 5.297446 5.185946 4.847231 11.416514 18 C 6.500180 5.970731 5.560329 5.113775 11.274170 19 C 5.738714 5.446298 4.776188 5.062179 11.470795 20 C 4.827309 4.349545 3.566899 4.539911 11.489780 21 C 5.803857 4.365333 3.776259 2.407746 9.942121 22 C 7.095671 5.406095 5.046496 1.298624 8.870133 23 C 9.185055 7.243851 7.167197 2.301982 7.770076 24 C 9.314524 7.569931 7.250276 1.377211 6.861947 25 C 10.647171 8.982327 8.575869 2.457462 5.387563 26 C 11.821606 10.041534 9.746345 3.742173 4.826969 27 C 13.057445 11.341230 10.977083 4.877123 3.506036 28 C 13.241724 11.693385 11.178233 5.071625 2.591407 29 C 12.212092 10.805466 10.180857 4.217514 3.507909 30 C 10.884269 9.434228 8.843479 2.833378 4.829400 31 C 14.601945 13.098168 12.545895 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599362 16.209131 33 H 2.146849 3.227252 2.130206 7.348912 14.522745 34 H 5.891928 4.292567 4.494135 4.143764 11.261392 35 H 7.545162 7.054319 6.641084 5.534019 11.012357 36 H 6.065608 4.910968 4.057117 2.556408 9.688559 37 H 10.036440 8.012955 8.054078 3.344586 7.738186 38 H 11.858617 9.955046 9.802329 4.101967 5.627792 39 H 13.965195 12.178629 11.883578 5.842833 3.485910 40 H 12.534164 11.280843 10.550595 4.846630 3.489212 41 H 10.109410 8.807084 8.109433 2.452049 5.647629 42 H 3.933076 3.308093 2.067046 4.951131 12.111004 43 H 4.152171 2.771949 2.082401 5.052844 12.335061 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610775 1.516144 0.000000 15 C 4.745271 4.148154 2.689213 1.559069 0.000000 16 C 5.149737 5.060950 3.900204 2.590422 1.483215 17 C 5.901253 5.761792 4.990850 3.821352 2.454760 18 C 6.482970 5.909532 5.304305 4.364450 2.818431 19 C 5.934546 4.986831 4.492691 3.866263 2.424448 20 C 4.979176 3.930350 3.169307 2.667261 1.473140 21 C 5.513114 4.808529 2.595698 1.470995 1.576550 22 C 6.628352 6.181039 3.869447 2.619280 2.688814 23 C 8.499576 8.397465 6.063949 4.791381 4.901580 24 C 8.811913 8.385909 6.018198 4.834593 4.749607 25 C 10.215440 9.658281 7.290321 6.184933 5.985372 26 C 11.294867 10.883307 8.485615 7.339864 7.199697 27 C 12.588262 12.073455 9.681032 8.584639 8.373853 28 C 12.909648 12.179291 9.843983 8.843321 8.524153 29 C 11.984772 11.104891 8.840746 7.917755 7.532733 30 C 10.620407 9.802201 7.516766 6.550381 6.205297 31 C 14.307136 13.514998 11.199300 10.235781 9.880948 32 H 1.080485 3.134299 4.463472 4.898272 5.531665 33 H 3.148314 1.079842 2.883101 4.049070 4.420990 34 H 5.199405 5.468779 4.173130 2.767750 2.221615 35 H 7.550232 6.961068 6.335667 5.358983 3.802494 36 H 5.990907 4.920183 2.755597 2.180561 2.208129 37 H 9.262753 9.314586 7.004134 5.731684 5.879487 38 H 11.217453 11.002303 8.604379 7.405410 7.370710 39 H 13.435945 13.014321 10.604714 9.483071 9.309752 40 H 12.417727 11.380692 9.210533 8.390055 7.932057 41 H 9.948842 8.986744 6.786706 5.913591 5.501513 42 H 4.146601 2.668467 1.085590 2.172690 2.892510 43 H 3.888877 3.185796 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450716 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061697 3.635577 2.647831 22 C 3.126719 4.172563 4.688123 4.609442 3.885941 23 C 4.788990 5.656718 6.388809 6.668652 6.161773 24 C 4.881493 5.633270 6.062123 6.221290 5.788947 25 C 6.133644 6.713278 6.954214 7.133639 6.847715 26 C 7.192559 7.748888 8.099892 8.398769 8.144059 27 C 8.398811 8.854491 9.072084 9.367159 9.201481 28 C 8.691146 9.058935 9.053564 9.246727 9.154670 29 C 7.844263 8.196917 8.049576 8.119157 8.028264 30 C 6.538582 6.990662 6.940287 6.985931 6.796440 31 C 10.052817 10.349822 10.260923 10.456574 10.431953 32 H 5.707285 6.396425 7.105484 6.703228 5.843647 33 H 5.499263 6.099121 5.993773 4.899146 3.900073 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387564 4.376975 3.700231 2.720747 37 H 5.620608 6.437072 7.257043 7.639044 7.172959 38 H 7.233029 7.853269 8.387022 8.761728 8.454731 39 H 9.252394 9.702954 9.991479 10.350743 10.192322 40 H 8.343362 8.615950 8.291038 8.269794 8.245851 41 H 5.998815 6.436818 6.242828 6.143898 5.941602 42 H 4.295641 5.226574 5.241833 4.225635 2.928677 43 H 4.685114 5.877656 6.282937 5.519407 4.196128 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101417 4.727601 3.027535 2.508233 1.398955 27 C 7.280592 5.975322 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214921 4.270555 2.796157 29 C 6.472916 5.509851 4.953685 3.761356 2.419431 30 C 5.114797 4.125741 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704825 4.230439 32 H 6.346463 7.349427 9.047316 9.483745 10.918717 33 H 5.014468 6.460425 8.787088 8.611539 9.788025 34 H 2.965859 3.099620 4.347836 4.738501 6.080121 35 H 4.882075 5.318209 6.780146 6.366890 7.077234 36 H 1.084846 2.122314 4.471730 3.899890 4.927740 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306630 4.853567 2.728394 2.737250 2.159562 39 H 8.227488 6.870787 5.070039 4.651817 3.402507 40 H 6.926186 6.141514 5.894712 4.628747 3.402129 41 H 4.449038 3.719563 4.034853 2.670157 2.141784 42 H 2.762320 4.151343 6.480836 6.206919 7.346633 43 H 3.051540 4.062906 6.029326 6.066406 7.330793 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654642 12.787387 11.411858 33 H 11.073931 12.193846 12.177030 11.026349 9.779126 34 H 6.997254 8.275420 8.737812 8.029897 6.705429 35 H 8.162151 9.020724 8.931270 7.955747 6.972127 36 H 6.257551 7.314509 7.289799 6.190101 4.902514 37 H 2.915357 4.251228 5.292355 5.314223 4.314689 38 H 1.083926 2.129311 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624308 9.729918 9.737918 8.631994 7.368889 43 H 8.451748 9.652874 9.877457 8.943551 7.634863 31 32 33 34 35 31 C 0.000000 32 H 15.066863 0.000000 33 H 13.464041 4.163096 0.000000 34 H 10.130242 5.620921 6.059295 0.000000 35 H 10.053580 8.144755 6.989133 4.186854 0.000000 36 H 8.603522 6.919802 4.897452 3.974544 5.127160 37 H 6.632545 9.730293 9.760061 5.053163 7.592935 38 H 4.580539 11.775568 11.293623 6.878062 8.504306 39 H 2.671745 14.059968 13.175707 9.049537 9.917700 40 H 2.673083 13.269100 11.201529 8.647767 8.139650 41 H 4.596757 10.792079 8.889429 6.311501 6.322030 42 H 11.039110 5.196735 2.577365 4.781786 6.217933 43 H 11.230195 4.791364 3.556566 4.774093 7.295314 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621708 2.248053 0.000000 39 H 8.318557 4.700132 2.453234 0.000000 40 H 6.499449 6.335957 4.949131 4.294179 0.000000 41 H 4.083153 4.785242 4.287364 4.948672 2.478735 42 H 2.504245 7.485121 8.874375 10.706389 8.879218 43 H 3.185300 6.905714 8.515457 10.536000 9.359271 41 42 43 41 H 0.000000 42 H 6.531338 0.000000 43 H 6.982128 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185740 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572923815 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000034 0.000027 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2658. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2658. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3333 2651. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000804 0.000000054 -0.000000173 2 9 0.000000313 0.000001413 -0.000000277 3 9 0.000000891 -0.000000357 0.000000383 4 8 -0.000000399 -0.000000156 -0.000000404 5 1 -0.000000556 -0.000000133 0.000000031 6 7 0.000000412 -0.000000568 0.000000054 7 7 -0.000000083 -0.000000220 -0.000000081 8 7 0.000000145 -0.000000578 0.000000511 9 7 -0.000000101 -0.000000061 0.000000046 10 7 -0.000000143 0.000000057 0.000000142 11 6 -0.000000123 -0.000000508 0.000000135 12 6 0.000000399 -0.000000625 0.000000374 13 6 0.000000023 -0.000000673 0.000000094 14 6 -0.000000164 0.000000063 0.000000106 15 6 0.000000475 0.000000072 -0.000000109 16 6 0.000000388 0.000000651 0.000000034 17 6 0.000000289 0.000000651 -0.000000069 18 6 0.000001086 0.000001177 0.000000014 19 6 0.000001380 0.000000406 0.000000222 20 6 0.000000711 0.000000014 0.000000191 21 6 0.000000104 -0.000000202 0.000000008 22 6 -0.000000221 -0.000000045 -0.000000112 23 6 -0.000000858 0.000000200 -0.000000372 24 6 -0.000000550 -0.000000012 -0.000000055 25 6 -0.000000403 0.000000029 -0.000000135 26 6 -0.000000704 0.000000174 -0.000000393 27 6 -0.000000705 0.000000216 -0.000000142 28 6 -0.000000272 0.000000013 -0.000000011 29 6 0.000000109 -0.000000030 0.000000108 30 6 0.000000014 -0.000000184 0.000000009 31 6 -0.000000110 -0.000000001 -0.000000302 32 1 -0.000000173 -0.000000146 -0.000000012 33 1 0.000000817 -0.000000707 0.000000492 34 1 -0.000000198 0.000000660 -0.000000248 35 1 0.000001035 0.000001169 0.000000097 36 1 0.000000268 -0.000000479 0.000000215 37 1 -0.000001168 0.000000329 -0.000000401 38 1 -0.000001092 0.000000290 -0.000000383 39 1 -0.000000945 0.000000275 -0.000000341 40 1 0.000000430 -0.000000226 0.000000178 41 1 0.000000300 -0.000000191 0.000000114 42 1 0.000000365 -0.000000848 0.000000315 43 1 -0.000000182 -0.000000963 0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001413 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000074 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= 5.91D-12 DEPred=-1.26D-11 R=-4.71D-01 Trust test=-4.71D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-5.63439707D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49342 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R20 2.06580 -0.00000 0.00000 -0.00000 -0.00000 2.06580 R21 2.94621 -0.00000 0.00000 -0.00000 -0.00000 2.94621 R22 2.77978 -0.00000 0.00000 -0.00000 -0.00000 2.77978 R23 2.80287 -0.00000 0.00000 0.00000 0.00000 2.80287 R24 2.78383 -0.00000 0.00000 -0.00000 -0.00000 2.78383 R25 2.97925 0.00000 0.00000 0.00000 0.00000 2.97925 R26 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74146 0.00000 0.00000 0.00000 0.00000 2.74146 R29 2.53896 0.00000 0.00000 -0.00000 -0.00000 2.53896 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51026 -0.00000 0.00000 -0.00000 -0.00000 2.51025 R32 2.79126 0.00000 0.00000 0.00000 0.00000 2.79126 R33 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R34 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78647 -0.00000 0.00000 -0.00000 -0.00000 2.78647 R37 2.64364 -0.00000 0.00000 -0.00000 -0.00000 2.64364 R38 2.64221 -0.00000 0.00000 -0.00000 -0.00000 2.64221 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R41 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R44 2.71040 -0.00000 0.00000 -0.00000 -0.00000 2.71040 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R47 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A1 1.55224 0.00000 0.00000 0.00000 0.00000 1.55224 A2 1.87114 0.00000 0.00000 0.00000 0.00000 1.87115 A3 1.79634 -0.00000 0.00000 0.00000 0.00000 1.79634 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.90655 -0.00000 0.00000 -0.00000 -0.00000 1.90655 A6 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A7 2.28237 0.00000 0.00000 0.00000 0.00000 2.28238 A8 1.95571 0.00000 0.00000 0.00000 0.00000 1.95571 A9 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A10 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A11 2.12562 0.00000 0.00000 0.00000 0.00000 2.12562 A12 1.92730 -0.00000 0.00000 0.00000 0.00000 1.92730 A13 2.21085 0.00000 0.00000 0.00000 0.00000 2.21085 A14 2.14501 -0.00000 0.00000 -0.00000 -0.00000 2.14501 A15 1.93301 -0.00000 0.00000 -0.00000 -0.00000 1.93301 A16 1.88749 0.00000 0.00000 0.00000 0.00000 1.88749 A17 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A18 1.95813 -0.00000 0.00000 -0.00000 -0.00000 1.95813 A19 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A20 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A21 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A22 2.01142 0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 -0.00000 0.00000 0.00000 0.00000 2.00318 A24 2.12862 -0.00000 0.00000 -0.00000 -0.00000 2.12862 A25 2.10606 -0.00000 0.00000 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2.18802 0.00000 0.00000 0.00000 0.00000 2.18802 A45 2.02982 -0.00000 0.00000 0.00000 0.00000 2.02983 A46 2.15340 0.00000 0.00000 0.00000 0.00000 2.15340 A47 1.93343 -0.00000 0.00000 0.00000 0.00000 1.93343 A48 1.93634 -0.00000 0.00000 -0.00000 -0.00000 1.93634 A49 1.98940 -0.00000 0.00000 -0.00000 -0.00000 1.98940 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A52 1.93484 0.00000 0.00000 0.00000 0.00000 1.93484 A53 2.10138 0.00000 0.00000 0.00000 0.00000 2.10138 A54 2.24696 -0.00000 0.00000 -0.00000 -0.00000 2.24696 A55 1.99251 -0.00000 0.00000 -0.00000 -0.00000 1.99251 A56 2.07669 0.00000 0.00000 -0.00000 -0.00000 2.07669 A57 2.21398 -0.00000 0.00000 0.00000 0.00000 2.21398 A58 2.12179 -0.00000 0.00000 0.00000 0.00000 2.12179 A59 2.08784 0.00000 0.00000 -0.00000 -0.00000 2.08784 A60 2.07356 -0.00000 0.00000 -0.00000 -0.00000 2.07356 A61 2.10924 0.00000 0.00000 0.00000 0.00000 2.10924 A62 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.07369 -0.00000 0.00000 -0.00000 -0.00000 2.07369 A64 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A65 2.10028 0.00000 0.00000 -0.00000 -0.00000 2.10028 A66 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A67 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A68 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A69 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A70 2.09215 -0.00000 0.00000 -0.00000 -0.00000 2.09215 A71 2.09106 0.00000 0.00000 -0.00000 -0.00000 2.09106 A72 2.09997 0.00000 0.00000 0.00000 0.00000 2.09997 A73 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A74 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A75 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A76 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14094 A77 3.14203 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.01125 0.00000 0.00000 0.00000 0.00000 0.01125 D2 3.12924 0.00000 0.00000 0.00000 0.00000 3.12924 D3 -0.01016 -0.00000 0.00000 -0.00000 -0.00000 -0.01016 D4 3.13615 -0.00000 0.00000 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D41 2.45207 0.00000 0.00000 0.00000 0.00000 2.45207 D42 -0.06818 0.00000 0.00000 -0.00000 -0.00000 -0.06818 D43 0.09740 -0.00000 0.00000 0.00000 0.00000 0.09740 D44 2.66497 -0.00000 0.00000 0.00000 0.00000 2.66497 D45 -2.35370 -0.00000 0.00000 -0.00000 -0.00000 -2.35370 D46 0.21386 -0.00000 0.00000 -0.00000 -0.00000 0.21386 D47 -2.87498 0.00000 0.00000 -0.00000 -0.00000 -2.87498 D48 0.27998 0.00000 0.00000 -0.00001 -0.00001 0.27997 D49 -0.28336 -0.00000 0.00000 -0.00000 -0.00000 -0.28336 D50 2.87159 -0.00000 0.00000 -0.00000 -0.00000 2.87159 D51 2.28868 0.00000 0.00000 -0.00001 -0.00001 2.28867 D52 -0.83956 -0.00000 0.00000 -0.00001 -0.00001 -0.83956 D53 0.07753 0.00000 0.00000 0.00001 0.00001 0.07754 D54 3.06492 0.00000 0.00000 0.00001 0.00001 3.06492 D55 -2.47239 0.00000 0.00000 0.00000 0.00000 -2.47238 D56 0.51500 0.00000 0.00000 0.00000 0.00000 0.51500 D57 1.24608 0.00000 0.00000 0.00001 0.00001 1.24609 D58 -2.04972 0.00000 0.00000 0.00001 0.00001 -2.04972 D59 -0.19971 0.00000 0.00000 0.00000 0.00000 -0.19970 D60 -2.55695 0.00000 0.00000 0.00000 0.00000 -2.55695 D61 2.31914 0.00000 0.00000 0.00000 0.00000 2.31914 D62 -0.03811 0.00000 0.00000 -0.00000 -0.00000 -0.03811 D63 3.13673 -0.00000 0.00000 -0.00000 -0.00000 3.13673 D64 -0.20040 0.00000 0.00000 0.00000 0.00000 -0.20039 D65 -0.01837 0.00000 0.00000 0.00000 0.00000 -0.01837 D66 2.92769 0.00000 0.00000 0.00000 0.00000 2.92770 D67 -2.83343 0.00000 0.00000 0.00000 0.00000 -2.83342 D68 0.50559 0.00000 0.00000 0.00000 0.00000 0.50560 D69 0.49955 -0.00000 0.00000 0.00000 0.00000 0.49955 D70 -2.44461 -0.00000 0.00000 0.00000 0.00000 -2.44461 D71 -0.27234 -0.00000 0.00000 -0.00000 -0.00000 -0.27234 D72 2.65769 -0.00000 0.00000 -0.00000 -0.00000 2.65769 D73 2.73577 0.00000 0.00000 -0.00000 -0.00000 2.73577 D74 -0.24569 0.00000 0.00000 -0.00000 -0.00000 -0.24569 D75 -0.11879 -0.00000 0.00000 -0.00001 -0.00001 -0.11880 D76 2.99785 0.00000 0.00000 -0.00001 -0.00001 2.99784 D77 1.21497 -0.00000 0.00000 -0.00001 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0.00000 -0.00092 D96 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D97 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13838 0.00000 0.00000 0.00001 0.00001 3.13839 D100 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D101 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D102 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D103 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D104 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D105 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.332751D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681373 5.296134 7.291141 2 9 0 -1.137529 7.905033 3.756144 3 9 0 3.818371 9.714336 3.895159 4 8 0 3.133393 5.687220 4.876692 5 1 0 3.391146 5.429056 3.965713 6 7 0 5.358889 7.366254 0.981249 7 7 0 4.540805 5.973082 2.545044 8 7 0 5.011680 7.104855 3.122679 9 7 0 2.004548 7.550153 8.468184 10 7 0 -0.402247 9.353913 15.460033 11 6 0 4.769142 6.181531 1.262314 12 6 0 5.489053 7.920791 2.171432 13 6 0 4.924411 7.275530 4.563120 14 6 0 3.515675 7.001725 5.052188 15 6 0 2.372616 8.051835 4.905976 16 6 0 1.032755 7.532445 4.538640 17 6 0 0.076647 8.366368 4.096380 18 6 0 0.271843 9.799006 4.214820 19 6 0 1.548660 10.216416 4.189295 20 6 0 2.585993 9.405632 4.365752 21 6 0 3.013396 7.630609 6.283466 22 6 0 2.262695 6.939590 7.351494 23 6 0 1.047642 5.496001 8.873044 24 6 0 1.313247 6.747717 9.348476 25 6 0 0.937736 7.291093 10.666802 26 6 0 0.270483 6.511189 11.617380 27 6 0 -0.076379 7.036765 12.849110 28 6 0 0.242482 8.363436 13.153809 29 6 0 0.909728 9.151784 12.212989 30 6 0 1.251818 8.616340 10.983074 31 6 0 -0.114392 8.912073 14.430054 32 1 0 4.500577 5.453276 0.510673 33 1 0 5.907921 8.892240 2.387981 34 1 0 0.829460 6.475486 4.642599 35 1 0 -0.577644 10.416246 4.500421 36 1 0 3.614113 8.436800 6.691004 37 1 0 0.524776 4.685888 9.358419 38 1 0 0.017926 5.479837 11.399613 39 1 0 -0.593050 6.424985 13.579466 40 1 0 1.156604 10.180312 12.449775 41 1 0 1.768545 9.220233 10.247978 42 1 0 5.254254 8.281113 4.805016 43 1 0 5.585837 6.551668 5.046404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220036 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844446 4.941164 4.201221 0.000000 5 H 3.741585 5.165586 4.307101 0.981309 0.000000 6 N 7.591064 7.084757 4.046919 4.790246 4.065928 7 N 5.582118 6.119042 4.042487 2.738449 1.906825 8 N 5.633692 6.233325 2.971549 2.934998 2.478940 9 N 2.563294 5.674673 5.374588 4.200432 5.166619 10 N 9.356166 11.816129 12.316242 11.745318 12.724532 11 C 6.831178 6.639157 4.507388 3.997967 3.126253 12 C 6.899179 6.813454 2.996534 4.225683 3.718790 13 C 4.677328 6.147732 2.759940 2.414291 2.473311 14 C 3.359556 4.914062 2.964557 1.380167 1.915522 15 C 3.709544 3.696591 2.424019 2.484158 2.966558 16 C 3.605281 2.336933 3.596439 2.816348 3.211619 17 C 4.712534 1.342690 3.982211 4.138891 4.430663 18 C 5.632618 2.404963 3.561912 5.053051 5.374809 19 C 5.817924 3.570116 2.343115 4.847423 5.134545 20 C 5.124862 4.060546 1.354811 3.793059 4.076943 21 C 2.870447 4.867530 3.270155 2.402118 3.218930 22 C 1.744284 5.041840 4.697403 2.907094 3.875388 23 C 1.715803 6.063092 7.088768 4.511957 5.438602 24 C 2.544649 6.214488 6.694410 4.943120 5.918671 25 C 3.990984 7.241605 7.747601 6.396773 7.375026 26 C 4.709917 8.107055 9.081870 7.369672 8.334121 27 C 6.083627 9.195758 10.124806 8.699619 9.670739 28 C 6.771235 9.509504 10.016711 9.166797 10.146220 29 C 6.299688 8.789987 8.829663 8.412440 9.382628 30 C 4.983840 7.644832 7.617829 7.029080 7.998678 31 C 8.201455 10.770019 11.273609 10.593135 11.572495 32 H 7.344886 6.952153 5.484230 4.581053 3.628874 33 H 7.405179 7.244641 2.704376 4.915673 4.562570 34 H 3.021821 2.588137 4.470168 2.446277 2.848758 35 H 6.253546 2.678360 4.492657 6.023045 6.396036 36 H 3.736232 5.610195 3.080676 3.329115 4.064905 37 H 2.446172 6.671704 8.122823 5.281423 6.152207 38 H 4.436254 8.101807 9.417600 7.231711 8.163581 39 H 6.781618 9.949103 11.138503 9.495734 10.454183 40 H 7.123348 9.274652 8.971264 9.024808 9.977320 41 H 4.914167 7.233182 6.693596 6.572344 7.514833 42 H 5.277915 6.488178 2.223449 3.351338 3.508536 43 H 4.675473 6.978540 3.801548 2.605869 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633501 6.149436 0.000000 10 N 15.709127 14.235895 13.659398 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206125 14.606443 13 C 3.609266 2.432315 1.453140 4.883702 12.305920 14 C 4.483621 2.897372 2.443700 3.775356 11.366888 15 C 4.979089 3.820504 3.322886 3.616143 10.990150 16 C 5.603399 4.325789 4.244953 4.047964 11.164846 17 C 6.213401 5.297468 5.185948 4.847234 11.416531 18 C 6.500177 5.970752 5.560331 5.113777 11.274188 19 C 5.738712 5.446317 4.776189 5.062182 11.470810 20 C 4.827305 4.349559 3.566898 4.539915 11.489792 21 C 5.803854 4.365337 3.776259 2.407746 9.942121 22 C 7.095666 5.406097 5.046495 1.298624 8.870134 23 C 9.185049 7.243851 7.167197 2.301982 7.770076 24 C 9.314520 7.569932 7.250275 1.377212 6.861947 25 C 10.647168 8.982328 8.575867 2.457462 5.387563 26 C 11.821603 10.041539 9.746350 3.742174 4.826968 27 C 13.057443 11.341234 10.977087 4.877123 3.506035 28 C 13.241722 11.693385 11.178230 5.071625 2.591407 29 C 12.212089 10.805463 10.180848 4.217513 3.507910 30 C 10.884266 9.434224 8.843469 2.833377 4.829401 31 C 14.601942 13.098167 12.545891 6.472142 1.157126 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146850 3.227252 2.130205 7.348905 14.522738 34 H 5.891916 4.292578 4.494133 4.143771 11.261408 35 H 7.545160 7.054341 6.641087 5.534018 11.012376 36 H 6.065609 4.910972 4.057119 2.556406 9.688556 37 H 10.036433 8.012954 8.054077 3.344586 7.738186 38 H 11.858615 9.955055 9.802341 4.101969 5.627791 39 H 13.965194 12.178635 11.883586 5.842835 3.485908 40 H 12.534161 11.280837 10.550581 4.846628 3.489213 41 H 10.109405 8.807077 8.109416 2.452046 5.647630 42 H 3.933078 3.308094 2.067046 4.951131 12.110999 43 H 4.152173 2.771940 2.082399 5.052840 12.335048 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075173 3.610769 1.516144 0.000000 15 C 4.745275 4.148142 2.689211 1.559068 0.000000 16 C 5.149744 5.060936 3.900204 2.590422 1.483216 17 C 5.901267 5.761779 4.990850 3.821352 2.454761 18 C 6.482987 5.909519 5.304303 4.364449 2.818431 19 C 5.934561 4.986818 4.492688 3.866261 2.424448 20 C 4.979186 3.930338 3.169304 2.667260 1.473139 21 C 5.513115 4.808524 2.595698 1.470995 1.576550 22 C 6.628351 6.181034 3.869447 2.619280 2.688816 23 C 8.499572 8.397460 6.063951 4.791381 4.901579 24 C 8.811911 8.385905 6.018199 4.834594 4.749609 25 C 10.215439 9.658278 7.290319 6.184934 5.985377 26 C 11.294866 10.883308 8.485626 7.339867 7.199688 27 C 12.588262 12.073456 9.681040 8.584642 8.373848 28 C 12.909647 12.179287 9.843979 8.843320 8.524161 29 C 11.984772 11.104883 8.840729 7.917751 7.532753 30 C 10.620406 9.802192 7.516749 6.550377 6.205318 31 C 14.307136 13.514994 11.199294 10.235780 9.880956 32 H 1.080485 3.134299 4.463471 4.898274 5.531673 33 H 3.148315 1.079842 2.883102 4.049060 4.420968 34 H 5.199406 5.468763 4.173129 2.767750 2.221615 35 H 7.550250 6.961056 6.335664 5.358980 3.802493 36 H 5.990910 4.920183 2.755597 2.180561 2.208130 37 H 9.262748 9.314581 7.004136 5.731684 5.879486 38 H 11.217453 11.002309 8.604403 7.405417 7.370689 39 H 13.435944 13.014325 10.604730 9.483076 9.309739 40 H 12.417727 11.380680 9.210507 8.390049 7.932087 41 H 9.948841 8.986731 6.786676 5.913584 5.501549 42 H 4.146602 2.668469 1.085590 2.172690 2.892507 43 H 3.888872 3.185801 1.093172 2.118527 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734860 4.061694 3.635575 2.647831 22 C 3.126719 4.172561 4.688120 4.609440 3.885941 23 C 4.788986 5.656709 6.388800 6.668647 6.161771 24 C 4.881495 5.633269 6.062120 6.221289 5.788949 25 C 6.133649 6.713281 6.954216 7.133642 6.847720 26 C 7.192537 7.748852 8.099854 8.398744 8.144047 27 C 8.398796 8.854464 9.072055 9.367141 9.201474 28 C 8.691156 9.058947 9.053576 9.246737 9.154679 29 C 7.844298 8.196965 8.049627 8.119196 8.028289 30 C 6.538619 6.990712 6.940339 6.985971 6.796466 31 C 10.052830 10.349836 10.260937 10.456587 10.431963 32 H 5.707298 6.396449 7.105510 6.703251 5.843662 33 H 5.499238 6.099092 5.993743 4.899115 3.900046 34 H 1.081341 2.107253 3.397016 3.836312 3.427507 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387562 4.376970 3.700227 2.720747 37 H 5.620605 6.437065 7.257035 7.639039 7.172958 38 H 7.232982 7.853198 8.386951 8.761679 8.454705 39 H 9.252364 9.702906 9.991429 10.350710 10.192306 40 H 8.343415 8.616026 8.291120 8.269857 8.245890 41 H 5.998879 6.436906 6.242923 6.143971 5.941648 42 H 4.295638 5.226571 5.241827 4.225628 2.928671 43 H 4.685115 5.877657 6.282935 5.519403 4.196125 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509851 4.953686 3.761356 2.419432 30 C 5.114796 4.125740 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346466 7.349427 9.047311 9.483744 10.918717 33 H 5.014459 6.460417 8.787082 8.611533 9.788019 34 H 2.965861 3.099623 4.347834 4.738505 6.080129 35 H 4.882069 5.318203 6.780134 6.366884 7.077233 36 H 1.084846 2.122314 4.471730 3.899890 4.927739 37 H 4.931526 3.482425 1.079472 2.207470 2.944401 38 H 6.306633 4.853569 2.728393 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449035 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480840 6.206920 7.346633 43 H 3.051539 4.062905 6.029330 6.066406 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717997 2.453081 1.434282 2.453908 3.719632 32 H 11.931967 13.254923 13.654643 12.787391 11.411862 33 H 11.073931 12.193845 12.177023 11.026336 9.779112 34 H 6.997236 8.275409 8.737825 8.029932 6.705465 35 H 8.162102 9.020686 8.931280 7.955806 6.972186 36 H 6.257558 7.314513 7.289796 6.190090 4.902503 37 H 2.915355 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624321 9.729928 9.737914 8.631978 7.368872 43 H 8.451767 9.652887 9.877447 8.943520 7.634831 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464033 4.163097 0.000000 34 H 10.130256 5.620928 6.059271 0.000000 35 H 10.053595 8.144783 6.989103 4.186854 0.000000 36 H 8.603519 6.919807 4.897447 3.974545 5.127153 37 H 6.632545 9.730287 9.760054 5.053162 7.592923 38 H 4.580538 11.775563 11.293629 6.878019 8.504217 39 H 2.671744 14.059965 13.175709 9.049513 9.917634 40 H 2.673083 13.269106 11.201511 8.647818 8.139749 41 H 4.596757 10.792084 8.889408 6.311560 6.322141 42 H 11.039105 5.196736 2.577366 4.781784 6.217926 43 H 11.230183 4.791358 3.556576 4.774095 7.295311 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621721 2.248049 0.000000 39 H 8.318565 4.700131 2.453234 0.000000 40 H 6.499432 6.335960 4.949131 4.294179 0.000000 41 H 4.083130 4.785244 4.287364 4.948671 2.478736 42 H 2.504247 7.485124 8.874401 10.706407 8.879191 43 H 3.185299 6.905719 8.515499 10.536026 9.359223 41 42 43 41 H 0.000000 42 H 6.531306 0.000000 43 H 6.982072 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572909584 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000036 -0.000030 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3062. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1233 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3062. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2848 1711. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 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 -0.000000794 0.000000218 -0.000000353 2 9 0.000000303 0.000001376 -0.000000215 3 9 0.000000792 -0.000000181 0.000000371 4 8 -0.000000576 -0.000000108 0.000000236 5 1 -0.000000388 -0.000000132 -0.000000244 6 7 0.000000397 -0.000000381 0.000000298 7 7 -0.000000224 -0.000000436 0.000000182 8 7 0.000000132 -0.000000692 -0.000000306 9 7 -0.000000182 -0.000000118 -0.000000074 10 7 -0.000000036 -0.000000040 -0.000000299 11 6 0.000000082 -0.000000182 0.000000094 12 6 0.000000588 -0.000000639 0.000000443 13 6 0.000000130 -0.000000709 0.000000297 14 6 0.000000062 -0.000000496 -0.000000045 15 6 0.000000087 0.000000258 0.000000133 16 6 0.000000036 0.000000564 -0.000000192 17 6 0.000000790 0.000001245 -0.000000088 18 6 0.000000764 0.000000583 0.000000086 19 6 0.000000979 0.000000558 0.000000203 20 6 0.000001078 0.000000139 0.000000193 21 6 0.000000066 -0.000000269 0.000000240 22 6 -0.000000303 -0.000000128 -0.000000043 23 6 -0.000000838 0.000000165 -0.000000201 24 6 -0.000000430 0.000000094 -0.000000238 25 6 -0.000000405 0.000000067 -0.000000116 26 6 -0.000000789 0.000000172 -0.000000132 27 6 -0.000000632 0.000000079 -0.000000372 28 6 -0.000000214 0.000000051 -0.000000170 29 6 0.000000106 -0.000000161 -0.000000041 30 6 0.000000028 -0.000000010 0.000000030 31 6 -0.000000273 0.000000122 0.000000361 32 1 -0.000000213 -0.000000171 -0.000000052 33 1 0.000000777 -0.000000928 0.000000328 34 1 -0.000000184 0.000000698 -0.000000194 35 1 0.000001195 0.000001180 0.000000023 36 1 0.000000331 -0.000000468 0.000000171 37 1 -0.000001161 0.000000284 -0.000000439 38 1 -0.000001051 0.000000276 -0.000000373 39 1 -0.000000926 0.000000261 -0.000000326 40 1 0.000000416 -0.000000163 0.000000169 41 1 0.000000256 -0.000000191 0.000000147 42 1 0.000000445 -0.000000842 0.000000310 43 1 -0.000000220 -0.000000946 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001376 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000075 Search for a local minimum. Step number 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= 7.28D-12 DEPred=-2.33D-11 R=-3.12D-01 Trust test=-3.12D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-4.51019533D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49342 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 -0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05147 -0.00000 0.00000 0.00000 0.00000 2.05147 R20 2.06580 -0.00000 0.00000 -0.00000 -0.00000 2.06580 R21 2.94621 0.00000 0.00000 0.00000 0.00000 2.94621 R22 2.77978 0.00000 0.00000 0.00000 0.00000 2.77978 R23 2.80287 0.00000 0.00000 -0.00000 -0.00000 2.80287 R24 2.78383 0.00000 0.00000 0.00000 0.00000 2.78383 R25 2.97925 -0.00000 0.00000 -0.00000 -0.00000 2.97925 R26 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74146 -0.00000 0.00000 -0.00000 -0.00000 2.74146 R29 2.53896 0.00000 0.00000 0.00000 0.00000 2.53896 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51025 0.00000 0.00000 0.00000 0.00000 2.51026 R32 2.79126 -0.00000 0.00000 -0.00000 -0.00000 2.79126 R33 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R34 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78647 0.00000 0.00000 0.00000 0.00000 2.78647 R37 2.64364 0.00000 0.00000 0.00000 0.00000 2.64364 R38 2.64221 0.00000 0.00000 0.00000 0.00000 2.64221 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R41 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R44 2.71040 0.00000 0.00000 0.00000 0.00000 2.71040 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R47 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A1 1.55224 -0.00000 0.00000 -0.00000 -0.00000 1.55224 A2 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A3 1.79634 -0.00000 0.00000 -0.00000 -0.00000 1.79634 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.90655 0.00000 0.00000 0.00000 0.00000 1.90655 A6 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A7 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28237 A8 1.95571 -0.00000 0.00000 -0.00000 -0.00000 1.95571 A9 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A11 2.12562 -0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 0.00000 0.00000 -0.00000 -0.00000 1.92730 A13 2.21085 -0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 -0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 -0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A22 2.01142 -0.00000 0.00000 -0.00000 -0.00000 2.01142 A23 2.00318 -0.00000 0.00000 -0.00000 -0.00000 2.00318 A24 2.12862 0.00000 0.00000 0.00000 0.00000 2.12862 A25 2.10606 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0.00000 -0.00000 -0.00000 2.10026 A63 2.07369 0.00000 0.00000 0.00000 0.00000 2.07369 A64 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A65 2.10028 -0.00000 0.00000 0.00000 0.00000 2.10028 A66 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A67 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A68 2.09459 0.00000 0.00000 0.00000 0.00000 2.09459 A69 2.09694 0.00000 0.00000 -0.00000 -0.00000 2.09694 A70 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A71 2.09106 -0.00000 0.00000 0.00000 0.00000 2.09106 A72 2.09997 -0.00000 0.00000 -0.00000 -0.00000 2.09997 A73 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A74 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A75 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A76 3.14094 0.00000 0.00000 0.00000 0.00000 3.14095 A77 3.14204 -0.00000 0.00000 -0.00000 -0.00000 3.14204 D1 0.01125 -0.00000 0.00000 -0.00000 -0.00000 0.01125 D2 3.12924 -0.00000 0.00000 -0.00000 -0.00000 3.12924 D3 -0.01016 0.00000 0.00000 0.00000 0.00000 -0.01016 D4 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3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D97 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D100 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D101 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D103 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D104 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D105 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D108 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 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 0.000025 0.000004 NO Predicted change in Energy=-9.588394D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681370 5.296131 7.291140 2 9 0 -1.137525 7.905053 3.756144 3 9 0 3.818383 9.714335 3.895172 4 8 0 3.133383 5.687217 4.876690 5 1 0 3.391131 5.429055 3.965709 6 7 0 5.358894 7.366255 0.981250 7 7 0 4.540786 5.973086 2.545035 8 7 0 5.011679 7.104847 3.122678 9 7 0 2.004547 7.550150 8.468184 10 7 0 -0.402258 9.353919 15.460026 11 6 0 4.769129 6.181539 1.262307 12 6 0 5.489066 7.920781 2.171437 13 6 0 4.924411 7.275516 4.563120 14 6 0 3.515674 7.001719 5.052188 15 6 0 2.372620 8.051836 4.905980 16 6 0 1.032756 7.532454 4.538642 17 6 0 0.076653 8.366382 4.096382 18 6 0 0.271854 9.799018 4.214824 19 6 0 1.548674 10.216424 4.189302 20 6 0 2.586003 9.405635 4.365760 21 6 0 3.013399 7.630603 6.283468 22 6 0 2.262694 6.939587 7.351494 23 6 0 1.047640 5.495999 8.873045 24 6 0 1.313247 6.747715 9.348476 25 6 0 0.937735 7.291091 10.666802 26 6 0 0.270522 6.511175 11.617397 27 6 0 -0.076343 7.036752 12.849125 28 6 0 0.242477 8.363437 13.153806 29 6 0 0.909685 9.151798 12.212970 30 6 0 1.251778 8.616353 10.983056 31 6 0 -0.114400 8.912076 14.430050 32 1 0 4.500553 5.453294 0.510660 33 1 0 5.907950 8.892223 2.387991 34 1 0 0.829456 6.475496 4.642601 35 1 0 -0.577630 10.416263 4.500422 36 1 0 3.614121 8.436790 6.691006 37 1 0 0.524770 4.685888 9.358418 38 1 0 0.018000 5.479810 11.399644 39 1 0 -0.592984 6.424962 13.579494 40 1 0 1.156530 10.180336 12.449742 41 1 0 1.768476 9.220254 10.247948 42 1 0 5.254262 8.281095 4.805019 43 1 0 5.585832 6.551647 5.046400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220042 0.000000 3 F 5.968245 5.277676 0.000000 4 O 2.844444 4.941162 4.201224 0.000000 5 H 3.741584 5.165579 4.307104 0.981309 0.000000 6 N 7.591069 7.084759 4.046924 4.790253 4.065936 7 N 5.582119 6.119028 4.042485 2.738452 1.906828 8 N 5.633693 6.233323 2.971553 2.935000 2.478943 9 N 2.563294 5.674672 5.374583 4.200431 5.166618 10 N 9.356166 11.816120 12.316232 11.745317 12.724531 11 C 6.831182 6.639148 4.507387 3.997972 3.126259 12 C 6.899181 6.813461 2.996544 4.225688 3.718796 13 C 4.677326 6.147731 2.759943 2.414291 2.473311 14 C 3.359555 4.914062 2.964558 1.380167 1.915521 15 C 3.709546 3.696591 2.424019 2.484159 2.966557 16 C 3.605286 2.336933 3.596439 2.816347 3.211615 17 C 4.712541 1.342690 3.982211 4.138889 4.430658 18 C 5.632623 2.404962 3.561912 5.053051 5.374804 19 C 5.817928 3.570116 2.343115 4.847424 5.134544 20 C 5.124864 4.060547 1.354810 3.793060 4.076942 21 C 2.870447 4.867531 3.270152 2.402118 3.218929 22 C 1.744284 5.041841 4.697399 2.907092 3.875386 23 C 1.715803 6.063098 7.088765 4.511955 5.438600 24 C 2.544649 6.214490 6.694405 4.943119 5.918669 25 C 3.990984 7.241605 7.747594 6.396771 7.375024 26 C 4.709917 8.107083 9.081868 7.369669 8.334118 27 C 6.083626 9.195779 10.124802 8.699616 9.670737 28 C 6.771235 9.509499 10.016703 9.166796 10.146218 29 C 6.299688 8.789957 8.829651 8.412440 9.382628 30 C 4.983840 7.644800 7.617816 7.029081 7.998679 31 C 8.201456 10.770011 11.273601 10.593135 11.572494 32 H 7.344890 6.952138 5.484227 4.581058 3.628880 33 H 7.405182 7.244658 2.704395 4.915679 4.562576 34 H 3.021824 2.588137 4.470170 2.446276 2.848754 35 H 6.253554 2.678359 4.492657 6.023045 6.396032 36 H 3.736231 5.610197 3.080671 3.329114 4.064904 37 H 2.446172 6.671710 8.122821 5.281421 6.152205 38 H 4.436253 8.101860 9.417602 7.231706 8.163577 39 H 6.781617 9.949141 11.138502 9.495730 10.454180 40 H 7.123348 9.274602 8.971248 9.024809 9.977321 41 H 4.914167 7.233127 6.693579 6.572347 7.514834 42 H 5.277913 6.488181 2.223453 3.351337 3.508537 43 H 4.675468 6.978538 3.801552 2.605867 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633501 6.149437 0.000000 10 N 15.709127 14.235896 13.659400 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206127 14.606444 13 C 3.609266 2.432316 1.453140 4.883703 12.305923 14 C 4.483624 2.897371 2.443701 3.775356 11.366888 15 C 4.979093 3.820499 3.322888 3.616140 10.990144 16 C 5.603404 4.325780 4.244953 4.047961 11.164839 17 C 6.213402 5.297455 5.185947 4.847233 11.416524 18 C 6.500178 5.970740 5.560330 5.113776 11.274180 19 C 5.738714 5.446307 4.776190 5.062180 11.470802 20 C 4.827308 4.349553 3.566900 4.539912 11.489784 21 C 5.803856 4.365336 3.776259 2.407746 9.942121 22 C 7.095669 5.406097 5.046496 1.298624 8.870134 23 C 9.185053 7.243852 7.167197 2.301982 7.770076 24 C 9.314522 7.569932 7.250276 1.377211 6.861947 25 C 10.647170 8.982328 8.575868 2.457462 5.387563 26 C 11.821604 10.041537 9.746347 3.742173 4.826969 27 C 13.057444 11.341232 10.977084 4.877123 3.506036 28 C 13.241723 11.693386 11.178232 5.071625 2.591407 29 C 12.212091 10.805465 10.180853 4.217513 3.507909 30 C 10.884267 9.434227 8.843475 2.833378 4.829400 31 C 14.601943 13.098168 12.545893 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209133 33 H 2.146849 3.227252 2.130206 7.348908 14.522741 34 H 5.891923 4.292572 4.494134 4.143768 11.261400 35 H 7.545160 7.054328 6.641086 5.534020 11.012369 36 H 6.065608 4.910970 4.057118 2.556407 9.688557 37 H 10.036437 8.012955 8.054078 3.344586 7.738186 38 H 11.858616 9.955051 9.802334 4.101968 5.627792 39 H 13.965194 12.178632 11.883581 5.842834 3.485910 40 H 12.534162 11.280841 10.550589 4.846629 3.489212 41 H 10.109407 8.807081 8.109426 2.452048 5.647629 42 H 3.933077 3.308093 2.067046 4.951131 12.111001 43 H 4.152172 2.771945 2.082400 5.052842 12.335054 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610773 1.516144 0.000000 15 C 4.745273 4.148149 2.689213 1.559069 0.000000 16 C 5.149740 5.060944 3.900204 2.590422 1.483215 17 C 5.901258 5.761786 4.990850 3.821352 2.454760 18 C 6.482977 5.909526 5.304305 4.364450 2.818431 19 C 5.934553 4.986827 4.492691 3.866262 2.424448 20 C 4.979182 3.930346 3.169307 2.667261 1.473139 21 C 5.513115 4.808527 2.595698 1.470995 1.576550 22 C 6.628352 6.181037 3.869447 2.619280 2.688815 23 C 8.499575 8.397463 6.063950 4.791381 4.901580 24 C 8.811913 8.385907 6.018198 4.834593 4.749608 25 C 10.215440 9.658279 7.290320 6.184933 5.985374 26 C 11.294867 10.883307 8.485619 7.339865 7.199693 27 C 12.588262 12.073455 9.681035 8.584640 8.373851 28 C 12.909648 12.179289 9.843981 8.843320 8.524156 29 C 11.984772 11.104887 8.840739 7.917753 7.532742 30 C 10.620407 9.802197 7.516758 6.550379 6.205306 31 C 14.307137 13.514996 11.199297 10.235781 9.880951 32 H 1.080485 3.134299 4.463472 4.898273 5.531669 33 H 3.148314 1.079842 2.883101 4.049065 4.420981 34 H 5.199406 5.468772 4.173129 2.767750 2.221615 35 H 7.550238 6.961063 6.335667 5.358982 3.802494 36 H 5.990908 4.920182 2.755597 2.180561 2.208130 37 H 9.262752 9.314584 7.004134 5.731684 5.879487 38 H 11.217454 11.002305 8.604388 7.405413 7.370701 39 H 13.435945 13.014322 10.604720 9.483073 9.309747 40 H 12.417727 11.380686 9.210522 8.390052 7.932070 41 H 9.948842 8.986738 6.786693 5.913588 5.501529 42 H 4.146601 2.668467 1.085590 2.172690 2.892510 43 H 3.888875 3.185798 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450716 0.000000 19 C 2.755341 2.366037 1.343558 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061697 3.635577 2.647831 22 C 3.126719 4.172562 4.688122 4.609441 3.885940 23 C 4.788989 5.656715 6.388806 6.668650 6.161772 24 C 4.881495 5.633271 6.062123 6.221290 5.788947 25 C 6.133647 6.713281 6.954216 7.133641 6.847716 26 C 7.192551 7.748875 8.099877 8.398759 8.144053 27 C 8.398806 8.854482 9.072073 9.367152 9.201477 28 C 8.691152 9.058943 9.053571 9.246732 9.154673 29 C 7.844279 8.196940 8.049600 8.119174 8.028274 30 C 6.538599 6.990686 6.940311 6.985948 6.796450 31 C 10.052824 10.349830 10.260931 10.456580 10.431957 32 H 5.707290 6.396434 7.105494 6.703238 5.843654 33 H 5.499253 6.099108 5.993761 4.899134 3.900063 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387564 4.376973 3.700229 2.720746 37 H 5.620607 6.437070 7.257040 7.639042 7.172958 38 H 7.233010 7.853240 8.386993 8.761707 8.454719 39 H 9.252382 9.702935 9.991459 10.350729 10.192314 40 H 8.343386 8.615985 8.291075 8.269822 8.245867 41 H 5.998844 6.436858 6.242871 6.143929 5.941621 42 H 4.295640 5.226573 5.241832 4.225634 2.928676 43 H 4.685114 5.877656 6.282937 5.519406 4.196128 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027535 2.508233 1.398955 27 C 7.280592 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472916 5.509851 4.953685 3.761356 2.419432 30 C 5.114796 4.125741 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346465 7.349428 9.047315 9.483746 10.918718 33 H 5.014464 6.460421 8.787085 8.611536 9.788021 34 H 2.965860 3.099622 4.347836 4.738504 6.080125 35 H 4.882074 5.318207 6.780143 6.366890 7.077237 36 H 1.084846 2.122314 4.471730 3.899890 4.927740 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306631 4.853568 2.728393 2.737251 2.159563 39 H 8.227489 6.870787 5.070038 4.651817 3.402507 40 H 6.926185 6.141513 5.894713 4.628747 3.402129 41 H 4.449037 3.719562 4.034854 2.670157 2.141784 42 H 2.762320 4.151344 6.480837 6.206919 7.346632 43 H 3.051539 4.062905 6.029327 6.066405 7.330791 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654643 12.787389 11.411860 33 H 11.073930 12.193845 12.177026 11.026343 9.779119 34 H 6.997247 8.275417 8.737819 8.029914 6.705445 35 H 8.162133 9.020711 8.931278 7.955776 6.972156 36 H 6.257554 7.314510 7.289797 6.190096 4.902509 37 H 2.915356 4.251228 5.292356 5.314224 4.314689 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624313 9.729922 9.737916 8.631987 7.368881 43 H 8.451755 9.652879 9.877452 8.943537 7.634848 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464037 4.163096 0.000000 34 H 10.130249 5.620924 6.059285 0.000000 35 H 10.053590 8.144765 6.989121 4.186854 0.000000 36 H 8.603521 6.919804 4.897449 3.974544 5.127159 37 H 6.632545 9.730292 9.760058 5.053164 7.592932 38 H 4.580538 11.775567 11.293625 6.878044 8.504270 39 H 2.671745 14.059968 13.175707 9.049528 9.917675 40 H 2.673083 13.269103 11.201520 8.647790 8.139697 41 H 4.596757 10.792081 8.889419 6.311528 6.322081 42 H 11.039107 5.196735 2.577365 4.781786 6.217932 43 H 11.230190 4.791362 3.556570 4.774093 7.295314 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621713 2.248051 0.000000 39 H 8.318560 4.700132 2.453234 0.000000 40 H 6.499442 6.335959 4.949131 4.294179 0.000000 41 H 4.083143 4.785243 4.287364 4.948672 2.478736 42 H 2.504246 7.485122 8.874385 10.706396 8.879206 43 H 3.185300 6.905715 8.515474 10.536010 9.359250 41 42 43 41 H 0.000000 42 H 6.531324 0.000000 43 H 6.982104 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572131627 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000021 0.000018 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2922. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3264 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 78. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2860 2680. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000814 0.000000008 -0.000000204 2 9 0.000000396 0.000001435 -0.000000264 3 9 0.000001037 -0.000000323 0.000000319 4 8 -0.000000404 -0.000000106 -0.000000311 5 1 -0.000000525 -0.000000154 -0.000000078 6 7 0.000000354 -0.000000635 0.000000128 7 7 -0.000000064 -0.000000315 -0.000000098 8 7 0.000000058 -0.000000616 0.000000613 9 7 -0.000000164 -0.000000092 0.000000122 10 7 -0.000000102 0.000000001 0.000000015 11 6 -0.000000040 -0.000000373 0.000000086 12 6 0.000000418 -0.000000615 0.000000169 13 6 0.000000023 -0.000000689 0.000000154 14 6 -0.000000124 -0.000000063 0.000000128 15 6 0.000000492 -0.000000032 0.000000052 16 6 0.000000321 0.000000609 -0.000000002 17 6 0.000000221 0.000000768 -0.000000095 18 6 0.000001119 0.000001198 0.000000034 19 6 0.000001077 0.000000380 0.000000210 20 6 0.000000751 0.000000126 0.000000192 21 6 0.000000112 -0.000000177 -0.000000132 22 6 -0.000000222 -0.000000051 -0.000000063 23 6 -0.000000855 0.000000236 -0.000000320 24 6 -0.000000518 0.000000036 -0.000000101 25 6 -0.000000408 0.000000018 -0.000000152 26 6 -0.000000700 0.000000210 -0.000000474 27 6 -0.000000795 -0.000000010 -0.000000250 28 6 -0.000000214 -0.000000009 -0.000000163 29 6 0.000000271 0.000000039 -0.000000064 30 6 0.000000043 -0.000000246 -0.000000015 31 6 -0.000000247 0.000000196 0.000000188 32 1 -0.000000157 -0.000000137 0.000000025 33 1 0.000000809 -0.000000675 0.000000499 34 1 -0.000000204 0.000000635 -0.000000234 35 1 0.000001100 0.000001121 0.000000080 36 1 0.000000278 -0.000000454 0.000000233 37 1 -0.000001163 0.000000338 -0.000000412 38 1 -0.000001150 0.000000321 -0.000000392 39 1 -0.000001025 0.000000290 -0.000000304 40 1 0.000000481 -0.000000204 0.000000242 41 1 0.000000338 -0.000000216 0.000000165 42 1 0.000000378 -0.000000807 0.000000317 43 1 -0.000000179 -0.000000965 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001435 RMS 0.000000470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000471 RMS 0.000000113 Search for a local minimum. Step number 218 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -4.09D-12 DEPred=-9.59D-12 R= 4.27D-01 Trust test= 4.27D-01 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-3.31740092D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14031 0.85969 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 0.00000 3.29622 R2 3.24240 0.00000 -0.00000 0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 -0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 -0.00000 0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 0.00000 -0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 0.00000 -0.00000 2.74604 R13 2.45404 0.00000 0.00000 -0.00000 0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 -0.00000 0.00000 2.18665 R16 2.04182 -0.00000 -0.00000 0.00000 -0.00000 2.04182 R17 2.04061 0.00000 0.00000 -0.00000 0.00000 2.04061 R18 2.86510 -0.00000 -0.00000 0.00000 -0.00000 2.86510 R19 2.05147 0.00000 -0.00000 0.00000 0.00000 2.05147 R20 2.06580 -0.00000 0.00000 -0.00000 -0.00000 2.06580 R21 2.94621 -0.00000 -0.00000 0.00000 -0.00000 2.94621 R22 2.77978 -0.00000 -0.00000 0.00000 0.00000 2.77978 R23 2.80287 0.00000 0.00000 -0.00000 0.00000 2.80287 R24 2.78383 -0.00000 -0.00000 0.00000 -0.00000 2.78383 R25 2.97925 0.00000 0.00000 0.00000 0.00000 2.97925 R26 2.53897 0.00000 0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.74146 0.00000 0.00000 -0.00000 0.00000 2.74146 R29 2.53896 -0.00000 -0.00000 0.00000 -0.00000 2.53896 R30 2.05640 0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51026 0.00000 -0.00000 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-0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.633384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681372 5.296133 7.291141 2 9 0 -1.137528 7.905033 3.756141 3 9 0 3.818372 9.714338 3.895165 4 8 0 3.133391 5.687219 4.876692 5 1 0 3.391143 5.429055 3.965713 6 7 0 5.358892 7.366257 0.981250 7 7 0 4.540800 5.973085 2.545041 8 7 0 5.011681 7.104854 3.122679 9 7 0 2.004547 7.550152 8.468184 10 7 0 -0.402247 9.353916 15.460032 11 6 0 4.769140 6.181536 1.262312 12 6 0 5.489058 7.920789 2.171434 13 6 0 4.924411 7.275527 4.563121 14 6 0 3.515675 7.001723 5.052188 15 6 0 2.372616 8.051834 4.905976 16 6 0 1.032755 7.532445 4.538639 17 6 0 0.076648 8.366369 4.096378 18 6 0 0.271843 9.799006 4.214819 19 6 0 1.548660 10.216417 4.189296 20 6 0 2.585993 9.405633 4.365755 21 6 0 3.013396 7.630607 6.283467 22 6 0 2.262693 6.939589 7.351494 23 6 0 1.047642 5.496000 8.873045 24 6 0 1.313247 6.747717 9.348476 25 6 0 0.937736 7.291093 10.666802 26 6 0 0.270488 6.511187 11.617383 27 6 0 -0.076374 7.036764 12.849112 28 6 0 0.242482 8.363437 13.153808 29 6 0 0.909723 9.151786 12.212986 30 6 0 1.251813 8.616342 10.983071 31 6 0 -0.114392 8.912074 14.430054 32 1 0 4.500572 5.453284 0.510668 33 1 0 5.907931 8.892236 2.387985 34 1 0 0.829460 6.475486 4.642598 35 1 0 -0.577645 10.416246 4.500418 36 1 0 3.614114 8.436798 6.691004 37 1 0 0.524775 4.685887 9.358419 38 1 0 0.017935 5.479834 11.399617 39 1 0 -0.593041 6.424983 13.579470 40 1 0 1.156596 10.180316 12.449770 41 1 0 1.768536 9.220236 10.247974 42 1 0 5.254255 8.281108 4.805017 43 1 0 5.585835 6.551663 5.046404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220037 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844446 4.941163 4.201223 0.000000 5 H 3.741585 5.165583 4.307104 0.981309 0.000000 6 N 7.591067 7.084757 4.046924 4.790250 4.065932 7 N 5.582120 6.119036 4.042488 2.738452 1.906827 8 N 5.633693 6.233324 2.971553 2.934999 2.478941 9 N 2.563294 5.674674 5.374584 4.200431 5.166618 10 N 9.356166 11.816131 12.316236 11.745317 12.724532 11 C 6.831180 6.639153 4.507390 3.997970 3.126256 12 C 6.899180 6.813456 2.996541 4.225686 3.718793 13 C 4.677328 6.147731 2.759943 2.414291 2.473311 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709544 3.696591 2.424019 2.484158 2.966558 16 C 3.605282 2.336933 3.596439 2.816347 3.211618 17 C 4.712536 1.342690 3.982211 4.138890 4.430661 18 C 5.632618 2.404963 3.561912 5.053051 5.374808 19 C 5.817924 3.570116 2.343115 4.847424 5.134546 20 C 5.124862 4.060547 1.354810 3.793060 4.076944 21 C 2.870447 4.867531 3.270153 2.402118 3.218929 22 C 1.744284 5.041840 4.697400 2.907093 3.875387 23 C 1.715803 6.063095 7.088766 4.511956 5.438601 24 C 2.544649 6.214490 6.694407 4.943119 5.918670 25 C 3.990984 7.241608 7.747596 6.396772 7.375025 26 C 4.709917 8.107061 9.081866 7.369671 8.334120 27 C 6.083626 9.195763 10.124802 8.699617 9.670738 28 C 6.771235 9.509507 10.016705 9.166796 10.146219 29 C 6.299688 8.789986 8.829657 8.412439 9.382627 30 C 4.983840 7.644831 7.617823 7.029079 7.998678 31 C 8.201456 10.770021 11.273603 10.593135 11.572494 32 H 7.344889 6.952147 5.484232 4.581056 3.628878 33 H 7.405180 7.244648 2.704385 4.915676 4.562573 34 H 3.021822 2.588137 4.470169 2.446276 2.848756 35 H 6.253547 2.678359 4.492657 6.023045 6.396035 36 H 3.736232 5.610196 3.080673 3.329115 4.064904 37 H 2.446172 6.671707 8.122822 5.281422 6.152206 38 H 4.436254 8.101816 9.417597 7.231710 8.163580 39 H 6.781618 9.949111 11.138500 9.495732 10.454182 40 H 7.123348 9.274648 8.971257 9.024807 9.977319 41 H 4.914167 7.233178 6.693589 6.572344 7.514832 42 H 5.277915 6.488180 2.223452 3.351338 3.508536 43 H 4.675472 6.978539 3.801551 2.605868 2.691620 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633502 6.149436 0.000000 10 N 15.709126 14.235896 13.659398 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206125 14.606442 13 C 3.609266 2.432315 1.453140 4.883702 12.305920 14 C 4.483623 2.897372 2.443701 3.775356 11.366888 15 C 4.979090 3.820503 3.322888 3.616142 10.990148 16 C 5.603401 4.325786 4.244953 4.047964 11.164847 17 C 6.213401 5.297463 5.185948 4.847235 11.416532 18 C 6.500178 5.970748 5.560332 5.113777 11.274187 19 C 5.738714 5.446315 4.776191 5.062181 11.470808 20 C 4.827307 4.349558 3.566901 4.539913 11.489788 21 C 5.803855 4.365337 3.776259 2.407746 9.942120 22 C 7.095667 5.406098 5.046495 1.298624 8.870134 23 C 9.185051 7.243852 7.167197 2.301982 7.770077 24 C 9.314521 7.569933 7.250276 1.377211 6.861947 25 C 10.647169 8.982329 8.575868 2.457462 5.387564 26 C 11.821604 10.041539 9.746350 3.742173 4.826969 27 C 13.057444 11.341234 10.977087 4.877123 3.506036 28 C 13.241722 11.693385 11.178230 5.071625 2.591407 29 C 12.212089 10.805463 10.180848 4.217513 3.507909 30 C 10.884265 9.434225 8.843470 2.833377 4.829400 31 C 14.601942 13.098168 12.545891 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209134 33 H 2.146849 3.227252 2.130205 7.348906 14.522737 34 H 5.891918 4.292575 4.494133 4.143772 11.261409 35 H 7.545161 7.054336 6.641087 5.534020 11.012377 36 H 6.065608 4.910972 4.057119 2.556406 9.688555 37 H 10.036435 8.012956 8.054078 3.344586 7.738187 38 H 11.858617 9.955055 9.802341 4.101969 5.627791 39 H 13.965194 12.178635 11.883585 5.842834 3.485909 40 H 12.534160 11.280837 10.550581 4.846628 3.489212 41 H 10.109405 8.807077 8.109417 2.452046 5.647629 42 H 3.933077 3.308094 2.067046 4.951131 12.110998 43 H 4.152173 2.771942 2.082400 5.052840 12.335048 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745275 4.148145 2.689212 1.559068 0.000000 16 C 5.149742 5.060939 3.900204 2.590422 1.483215 17 C 5.901263 5.761782 4.990850 3.821352 2.454760 18 C 6.482983 5.909522 5.304305 4.364450 2.818431 19 C 5.934559 4.986823 4.492690 3.866262 2.424448 20 C 4.979186 3.930342 3.169306 2.667261 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576550 22 C 6.628352 6.181035 3.869447 2.619280 2.688815 23 C 8.499574 8.397461 6.063951 4.791381 4.901579 24 C 8.811912 8.385906 6.018198 4.834594 4.749609 25 C 10.215440 9.658278 7.290319 6.184933 5.985376 26 C 11.294868 10.883308 8.485625 7.339867 7.199688 27 C 12.588263 12.073456 9.681039 8.584641 8.373848 28 C 12.909648 12.179287 9.843979 8.843320 8.524159 29 C 11.984772 11.104883 8.840730 7.917751 7.532751 30 C 10.620406 9.802192 7.516749 6.550377 6.205316 31 C 14.307136 13.514993 11.199294 10.235780 9.880955 32 H 1.080485 3.134299 4.463472 4.898274 5.531672 33 H 3.148315 1.079842 2.883101 4.049062 4.420974 34 H 5.199406 5.468766 4.173129 2.767750 2.221615 35 H 7.550245 6.961059 6.335666 5.358981 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314582 7.004136 5.731684 5.879486 38 H 11.217455 11.002309 8.604400 7.405416 7.370691 39 H 13.435946 13.014324 10.604728 9.483075 9.309740 40 H 12.417727 11.380679 9.210508 8.390049 7.932084 41 H 9.948841 8.986731 6.786678 5.913584 5.501546 42 H 4.146602 2.668468 1.085590 2.172690 2.892509 43 H 3.888873 3.185800 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635576 2.647831 22 C 3.126720 4.172562 4.688121 4.609440 3.885940 23 C 4.788988 5.656712 6.388802 6.668647 6.161771 24 C 4.881496 5.633271 6.062121 6.221289 5.788947 25 C 6.133650 6.713283 6.954216 7.133641 6.847718 26 C 7.192540 7.748857 8.099858 8.398745 8.144046 27 C 8.398799 8.854469 9.072058 9.367141 9.201472 28 C 8.691157 9.058949 9.053576 9.246735 9.154677 29 C 7.844297 8.196964 8.049624 8.119192 8.028285 30 C 6.538618 6.990711 6.940336 6.985967 6.796462 31 C 10.052831 10.349838 10.260938 10.456585 10.431961 32 H 5.707295 6.396443 7.105504 6.703247 5.843660 33 H 5.499244 6.099099 5.993751 4.899124 3.900054 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376971 3.700228 2.720746 37 H 5.620606 6.437067 7.257036 7.639040 7.172957 38 H 7.232986 7.853205 8.386956 8.761682 8.454705 39 H 9.252368 9.702912 9.991433 10.350711 10.192305 40 H 8.343413 8.616023 8.291116 8.269852 8.245885 41 H 5.998876 6.436902 6.242918 6.143964 5.941642 42 H 4.295639 5.226572 5.241830 4.225632 2.928674 43 H 4.685114 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796157 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346466 7.349428 9.047314 9.483746 10.918718 33 H 5.014461 6.460418 8.787083 8.611534 9.788019 34 H 2.965861 3.099624 4.347836 4.738507 6.080130 35 H 4.882071 5.318205 6.780136 6.366887 7.077236 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141513 5.894713 4.628747 3.402129 41 H 4.449035 3.719561 4.034854 2.670156 2.141784 42 H 2.762321 4.151344 6.480839 6.206920 7.346632 43 H 3.051539 4.062905 6.029329 6.066405 7.330789 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654644 12.787391 11.411862 33 H 11.073931 12.193845 12.177023 11.026336 9.779113 34 H 6.997239 8.275412 8.737826 8.029932 6.705464 35 H 8.162108 9.020691 8.931282 7.955805 6.972185 36 H 6.257557 7.314512 7.289795 6.190090 4.902503 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624319 9.729926 9.737914 8.631978 7.368872 43 H 8.451765 9.652885 9.877447 8.943521 7.634833 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464033 4.163096 0.000000 34 H 10.130257 5.620926 6.059276 0.000000 35 H 10.053597 8.144776 6.989111 4.186854 0.000000 36 H 8.603519 6.919806 4.897448 3.974545 5.127156 37 H 6.632546 9.730291 9.760056 5.053164 7.592926 38 H 4.580538 11.775566 11.293629 6.878023 8.504225 39 H 2.671745 14.059967 13.175709 9.049516 9.917641 40 H 2.673083 13.269105 11.201511 8.647816 8.139746 41 H 4.596757 10.792083 8.889409 6.311557 6.322137 42 H 11.039104 5.196736 2.577365 4.781785 6.217930 43 H 11.230184 4.791360 3.556574 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621720 2.248049 0.000000 39 H 8.318564 4.700131 2.453234 0.000000 40 H 6.499433 6.335960 4.949131 4.294179 0.000000 41 H 4.083132 4.785244 4.287364 4.948671 2.478736 42 H 2.504247 7.485123 8.874398 10.706405 8.879192 43 H 3.185299 6.905717 8.515495 10.536023 9.359226 41 42 43 41 H 0.000000 42 H 6.531307 0.000000 43 H 6.982076 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185737 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571640581 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2658. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2270 213. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2658. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2491 1723. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000778 0.000000142 -0.000000275 2 9 0.000000397 0.000001422 -0.000000243 3 9 0.000000996 -0.000000267 0.000000328 4 8 -0.000000448 -0.000000148 -0.000000151 5 1 -0.000000507 -0.000000125 -0.000000103 6 7 0.000000421 -0.000000471 0.000000287 7 7 -0.000000204 -0.000000383 0.000000078 8 7 0.000000142 -0.000000512 0.000000239 9 7 -0.000000119 -0.000000113 -0.000000059 10 7 -0.000000110 0.000000032 -0.000000015 11 6 -0.000000017 -0.000000311 -0.000000015 12 6 0.000000489 -0.000000696 0.000000256 13 6 0.000000132 -0.000000673 0.000000183 14 6 -0.000000072 -0.000000357 0.000000059 15 6 0.000000366 0.000000196 0.000000096 16 6 0.000000146 0.000000605 -0.000000103 17 6 0.000000439 0.000000976 -0.000000063 18 6 0.000000979 0.000000918 0.000000025 19 6 0.000001119 0.000000381 0.000000236 20 6 0.000000729 0.000000157 0.000000194 21 6 0.000000035 -0.000000175 0.000000049 22 6 -0.000000244 -0.000000081 -0.000000029 23 6 -0.000000866 0.000000169 -0.000000283 24 6 -0.000000489 0.000000051 -0.000000135 25 6 -0.000000411 0.000000031 -0.000000129 26 6 -0.000000719 0.000000176 -0.000000259 27 6 -0.000000667 0.000000111 -0.000000244 28 6 -0.000000245 0.000000014 -0.000000111 29 6 0.000000107 -0.000000062 0.000000010 30 6 0.000000004 -0.000000095 0.000000004 31 6 -0.000000179 0.000000057 0.000000005 32 1 -0.000000197 -0.000000159 -0.000000010 33 1 0.000000793 -0.000000824 0.000000435 34 1 -0.000000189 0.000000648 -0.000000211 35 1 0.000001145 0.000001138 0.000000057 36 1 0.000000300 -0.000000462 0.000000205 37 1 -0.000001175 0.000000312 -0.000000410 38 1 -0.000001060 0.000000280 -0.000000378 39 1 -0.000000924 0.000000273 -0.000000321 40 1 0.000000408 -0.000000191 0.000000179 41 1 0.000000267 -0.000000193 0.000000126 42 1 0.000000395 -0.000000820 0.000000316 43 1 -0.000000188 -0.000000970 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001422 RMS 0.000000456 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 0.000000020 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= -1.55D-11 DEPred=-6.63D-11 R= 2.33D-01 Trust test= 2.33D-01 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-7.23198966D-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: 0.87932 0.12068 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 -0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 0.00000 1.85441 R6 2.60814 0.00000 -0.00000 0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 -0.00000 0.00000 0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 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D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.280680D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681373 5.296132 7.291141 2 9 0 -1.137528 7.905036 3.756143 3 9 0 3.818373 9.714336 3.895164 4 8 0 3.133390 5.687219 4.876692 5 1 0 3.391141 5.429055 3.965712 6 7 0 5.358892 7.366256 0.981250 7 7 0 4.540798 5.973085 2.545040 8 7 0 5.011680 7.104853 3.122679 9 7 0 2.004547 7.550152 8.468184 10 7 0 -0.402249 9.353916 15.460031 11 6 0 4.769138 6.181536 1.262311 12 6 0 5.489058 7.920788 2.171434 13 6 0 4.924411 7.275526 4.563120 14 6 0 3.515675 7.001723 5.052188 15 6 0 2.372617 8.051835 4.905977 16 6 0 1.032755 7.532447 4.538641 17 6 0 0.076649 8.366371 4.096380 18 6 0 0.271844 9.799008 4.214820 19 6 0 1.548663 10.216417 4.189297 20 6 0 2.585994 9.405633 4.365755 21 6 0 3.013397 7.630607 6.283467 22 6 0 2.262694 6.939589 7.351494 23 6 0 1.047643 5.496000 8.873045 24 6 0 1.313247 6.747716 9.348476 25 6 0 0.937735 7.291093 10.666802 26 6 0 0.270492 6.511186 11.617384 27 6 0 -0.076371 7.036763 12.849113 28 6 0 0.242481 8.363437 13.153808 29 6 0 0.909718 9.151788 12.212984 30 6 0 1.251809 8.616344 10.983069 31 6 0 -0.114394 8.912074 14.430053 32 1 0 4.500569 5.453285 0.510667 33 1 0 5.907933 8.892235 2.387986 34 1 0 0.829459 6.475488 4.642600 35 1 0 -0.577642 10.416249 4.500419 36 1 0 3.614116 8.436796 6.691005 37 1 0 0.524776 4.685887 9.358420 38 1 0 0.017943 5.479831 11.399620 39 1 0 -0.593035 6.424981 13.579473 40 1 0 1.156587 10.180318 12.449766 41 1 0 1.768529 9.220238 10.247971 42 1 0 5.254256 8.281107 4.805017 43 1 0 5.585835 6.551661 5.046403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220038 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844446 4.941163 4.201223 0.000000 5 H 3.741585 5.165583 4.307103 0.981309 0.000000 6 N 7.591067 7.084758 4.046922 4.790250 4.065933 7 N 5.582119 6.119036 4.042486 2.738451 1.906827 8 N 5.633693 6.233324 2.971551 2.934999 2.478942 9 N 2.563294 5.674673 5.374585 4.200431 5.166619 10 N 9.356166 11.816128 12.316237 11.745318 12.724532 11 C 6.831180 6.639153 4.507388 3.997970 3.126256 12 C 6.899180 6.813458 2.996539 4.225686 3.718793 13 C 4.677327 6.147731 2.759942 2.414291 2.473311 14 C 3.359556 4.914062 2.964558 1.380167 1.915521 15 C 3.709544 3.696591 2.424019 2.484158 2.966557 16 C 3.605283 2.336933 3.596439 2.816347 3.211617 17 C 4.712537 1.342690 3.982211 4.138890 4.430661 18 C 5.632620 2.404963 3.561912 5.053051 5.374807 19 C 5.817925 3.570116 2.343115 4.847423 5.134545 20 C 5.124863 4.060547 1.354810 3.793060 4.076943 21 C 2.870447 4.867531 3.270154 2.402118 3.218930 22 C 1.744284 5.041840 4.697401 2.907093 3.875387 23 C 1.715803 6.063095 7.088767 4.511956 5.438601 24 C 2.544649 6.214489 6.694408 4.943119 5.918670 25 C 3.990984 7.241606 7.747597 6.396772 7.375025 26 C 4.709917 8.107062 9.081868 7.369671 8.334120 27 C 6.083626 9.195763 10.124803 8.699618 9.670739 28 C 6.771235 9.509503 10.016707 9.166796 10.146219 29 C 6.299688 8.789981 8.829658 8.412440 9.382627 30 C 4.983840 7.644825 7.617823 7.029080 7.998678 31 C 8.201456 10.770018 11.273605 10.593135 11.572495 32 H 7.344889 6.952146 5.484229 4.581056 3.628877 33 H 7.405180 7.244649 2.704385 4.915676 4.562573 34 H 3.021822 2.588137 4.470169 2.446276 2.848756 35 H 6.253549 2.678360 4.492657 6.023045 6.396034 36 H 3.736232 5.610196 3.080674 3.329115 4.064904 37 H 2.446172 6.671707 8.122822 5.281422 6.152206 38 H 4.436253 8.101819 9.417599 7.231710 8.163580 39 H 6.781618 9.949113 11.138501 9.495732 10.454182 40 H 7.123348 9.274641 8.971257 9.024808 9.977320 41 H 4.914167 7.233170 6.693590 6.572344 7.514833 42 H 5.277914 6.488179 2.223452 3.351338 3.508537 43 H 4.675471 6.978539 3.801550 2.605868 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633502 6.149436 0.000000 10 N 15.709126 14.235896 13.659399 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206126 14.606443 13 C 3.609266 2.432315 1.453140 4.883702 12.305921 14 C 4.483623 2.897372 2.443701 3.775356 11.366888 15 C 4.979091 3.820502 3.322888 3.616141 10.990148 16 C 5.603402 4.325786 4.244953 4.047962 11.164844 17 C 6.213402 5.297462 5.185948 4.847234 11.416530 18 C 6.500178 5.970747 5.560331 5.113777 11.274186 19 C 5.738713 5.446313 4.776190 5.062181 11.470807 20 C 4.827307 4.349557 3.566900 4.539914 11.489789 21 C 5.803855 4.365337 3.776259 2.407746 9.942121 22 C 7.095668 5.406097 5.046495 1.298624 8.870134 23 C 9.185051 7.243852 7.167197 2.301982 7.770077 24 C 9.314521 7.569932 7.250276 1.377212 6.861947 25 C 10.647169 8.982329 8.575868 2.457462 5.387564 26 C 11.821604 10.041539 9.746350 3.742173 4.826969 27 C 13.057444 11.341234 10.977086 4.877123 3.506036 28 C 13.241722 11.693385 11.178231 5.071625 2.591407 29 C 12.212089 10.805463 10.180849 4.217513 3.507910 30 C 10.884266 9.434225 8.843470 2.833377 4.829401 31 C 14.601943 13.098168 12.545892 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130205 7.348906 14.522738 34 H 5.891920 4.292576 4.494133 4.143770 11.261406 35 H 7.545161 7.054335 6.641087 5.534019 11.012375 36 H 6.065608 4.910971 4.057118 2.556407 9.688556 37 H 10.036435 8.012955 8.054078 3.344586 7.738187 38 H 11.858617 9.955055 9.802340 4.101969 5.627791 39 H 13.965194 12.178635 11.883585 5.842834 3.485909 40 H 12.534161 11.280838 10.550582 4.846629 3.489213 41 H 10.109405 8.807078 8.109418 2.452046 5.647630 42 H 3.933077 3.308094 2.067046 4.951131 12.110999 43 H 4.152173 2.771943 2.082400 5.052840 12.335050 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745275 4.148145 2.689212 1.559069 0.000000 16 C 5.149743 5.060940 3.900204 2.590422 1.483216 17 C 5.901263 5.761783 4.990850 3.821352 2.454761 18 C 6.482982 5.909523 5.304304 4.364450 2.818431 19 C 5.934557 4.986823 4.492690 3.866262 2.424448 20 C 4.979184 3.930342 3.169306 2.667261 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576550 22 C 6.628352 6.181035 3.869447 2.619280 2.688815 23 C 8.499574 8.397462 6.063951 4.791381 4.901579 24 C 8.811912 8.385906 6.018198 4.834594 4.749608 25 C 10.215440 9.658278 7.290319 6.184933 5.985375 26 C 11.294867 10.883308 8.485624 7.339867 7.199688 27 C 12.588263 12.073456 9.681039 8.584641 8.373847 28 C 12.909648 12.179287 9.843979 8.843320 8.524159 29 C 11.984772 11.104883 8.840731 7.917751 7.532749 30 C 10.620406 9.802193 7.516751 6.550377 6.205314 31 C 14.307137 13.514994 11.199295 10.235780 9.880954 32 H 1.080485 3.134299 4.463472 4.898274 5.531672 33 H 3.148315 1.079842 2.883101 4.049063 4.420975 34 H 5.199407 5.468768 4.173129 2.767750 2.221615 35 H 7.550245 6.961060 6.335666 5.358981 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262751 9.314582 7.004135 5.731684 5.879486 38 H 11.217454 11.002309 8.604399 7.405416 7.370691 39 H 13.435945 13.014324 10.604727 9.483075 9.309740 40 H 12.417727 11.380681 9.210510 8.390049 7.932082 41 H 9.948841 8.986732 6.786680 5.913585 5.501543 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888874 3.185799 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635576 2.647831 22 C 3.126719 4.172561 4.688121 4.609440 3.885941 23 C 4.788987 5.656712 6.388803 6.668648 6.161771 24 C 4.881494 5.633270 6.062121 6.221289 5.788947 25 C 6.133648 6.713281 6.954216 7.133641 6.847718 26 C 7.192540 7.748857 8.099860 8.398747 8.144047 27 C 8.398798 8.854468 9.072060 9.367143 9.201473 28 C 8.691155 9.058946 9.053575 9.246735 9.154677 29 C 7.844293 8.196959 8.049621 8.119190 8.028284 30 C 6.538614 6.990706 6.940332 6.985965 6.796461 31 C 10.052828 10.349835 10.260936 10.456585 10.431961 32 H 5.707295 6.396442 7.105503 6.703245 5.843659 33 H 5.499245 6.099100 5.993752 4.899124 3.900054 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376972 3.700228 2.720747 37 H 5.620606 6.437067 7.257037 7.639040 7.172958 38 H 7.232988 7.853208 8.386960 8.761685 8.454707 39 H 9.252368 9.702913 9.991436 10.350713 10.192307 40 H 8.343408 8.616016 8.291110 8.269848 8.245883 41 H 5.998870 6.436895 6.242911 6.143960 5.941640 42 H 4.295639 5.226572 5.241830 4.225631 2.928674 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704826 4.230439 32 H 6.346466 7.349428 9.047314 9.483746 10.918718 33 H 5.014461 6.460418 8.787083 8.611534 9.788019 34 H 2.965861 3.099623 4.347835 4.738505 6.080127 35 H 4.882072 5.318205 6.780137 6.366887 7.077235 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853569 2.728393 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449035 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206920 7.346632 43 H 3.051539 4.062905 6.029329 6.066406 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254925 13.654644 12.787390 11.411862 33 H 11.073931 12.193845 12.177023 11.026337 9.779114 34 H 6.997238 8.275411 8.737823 8.029927 6.705460 35 H 8.162110 9.020693 8.931281 7.955800 6.972180 36 H 6.257557 7.314512 7.289796 6.190091 4.902504 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624319 9.729926 9.737914 8.631979 7.368873 43 H 8.451764 9.652885 9.877448 8.943524 7.634835 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464034 4.163096 0.000000 34 H 10.130254 5.620927 6.059278 0.000000 35 H 10.053595 8.144775 6.989112 4.186854 0.000000 36 H 8.603519 6.919806 4.897448 3.974545 5.127156 37 H 6.632546 9.730291 9.760056 5.053163 7.592927 38 H 4.580538 11.775566 11.293629 6.878024 8.504230 39 H 2.671745 14.059967 13.175709 9.049516 9.917645 40 H 2.673083 13.269105 11.201512 8.647811 8.139738 41 H 4.596757 10.792083 8.889410 6.311552 6.322128 42 H 11.039105 5.196736 2.577365 4.781785 6.217929 43 H 11.230185 4.791360 3.556573 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621719 2.248050 0.000000 39 H 8.318564 4.700132 2.453234 0.000000 40 H 6.499434 6.335960 4.949131 4.294179 0.000000 41 H 4.083133 4.785244 4.287364 4.948672 2.478736 42 H 2.504246 7.485123 8.874397 10.706404 8.879194 43 H 3.185299 6.905717 8.515493 10.536022 9.359230 41 42 43 41 H 0.000000 42 H 6.531310 0.000000 43 H 6.982080 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185737 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571944710 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1150. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2008 776. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3286 1791. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 2 cycles NFock= 2 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 -0.000000789 0.000000159 -0.000000288 2 9 0.000000382 0.000001404 -0.000000223 3 9 0.000000959 -0.000000249 0.000000359 4 8 -0.000000470 -0.000000160 -0.000000099 5 1 -0.000000482 -0.000000087 -0.000000064 6 7 0.000000404 -0.000000445 0.000000311 7 7 -0.000000189 -0.000000456 0.000000089 8 7 0.000000187 -0.000000479 0.000000107 9 7 -0.000000116 -0.000000117 -0.000000089 10 7 -0.000000083 0.000000012 -0.000000069 11 6 0.000000012 -0.000000315 -0.000000004 12 6 0.000000474 -0.000000662 0.000000306 13 6 0.000000123 -0.000000685 0.000000171 14 6 -0.000000052 -0.000000363 0.000000024 15 6 0.000000309 0.000000227 0.000000063 16 6 0.000000114 0.000000602 -0.000000136 17 6 0.000000518 0.000001033 -0.000000123 18 6 0.000000956 0.000000817 0.000000085 19 6 0.000001123 0.000000433 0.000000208 20 6 0.000000751 0.000000133 0.000000204 21 6 0.000000029 -0.000000228 0.000000170 22 6 -0.000000265 -0.000000066 -0.000000042 23 6 -0.000000868 0.000000165 -0.000000292 24 6 -0.000000471 0.000000064 -0.000000133 25 6 -0.000000411 0.000000043 -0.000000115 26 6 -0.000000772 0.000000193 -0.000000261 27 6 -0.000000704 0.000000120 -0.000000277 28 6 -0.000000232 -0.000000000 -0.000000127 29 6 0.000000159 -0.000000078 0.000000024 30 6 0.000000042 -0.000000102 0.000000027 31 6 -0.000000208 0.000000080 0.000000069 32 1 -0.000000195 -0.000000169 -0.000000018 33 1 0.000000777 -0.000000842 0.000000418 34 1 -0.000000178 0.000000655 -0.000000217 35 1 0.000001143 0.000001157 0.000000052 36 1 0.000000307 -0.000000468 0.000000185 37 1 -0.000001173 0.000000299 -0.000000411 38 1 -0.000001098 0.000000291 -0.000000389 39 1 -0.000000960 0.000000286 -0.000000339 40 1 0.000000446 -0.000000202 0.000000195 41 1 0.000000301 -0.000000199 0.000000143 42 1 0.000000400 -0.000000827 0.000000320 43 1 -0.000000201 -0.000000970 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001404 RMS 0.000000459 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 0.000000048 Search for a local minimum. Step number 220 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -3.00D-11 DEPred=-1.28D-12 R= 2.34D+01 Trust test= 2.34D+01 RLast= 9.65D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-6.31788165D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 -0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49342 R11 2.53428 -0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 -0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 -0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 0.00000 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2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78647 0.00000 0.00000 0.00000 0.00000 2.78647 R37 2.64364 0.00000 0.00000 -0.00000 -0.00000 2.64364 R38 2.64221 0.00000 0.00000 0.00000 0.00000 2.64221 R39 2.61418 -0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R41 2.64195 0.00000 0.00000 -0.00000 -0.00000 2.64195 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R44 2.71040 0.00000 0.00000 -0.00000 -0.00000 2.71040 R45 2.61604 -0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 R47 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A1 1.55224 -0.00000 0.00000 0.00000 0.00000 1.55224 A2 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A3 1.79634 0.00000 0.00000 0.00000 0.00000 1.79634 A4 1.79499 -0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.90655 0.00000 0.00000 -0.00000 -0.00000 1.90655 A6 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A7 2.28238 -0.00000 0.00000 0.00000 0.00000 2.28238 A8 1.95571 0.00000 0.00000 0.00000 0.00000 1.95571 A9 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A10 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A11 2.12562 0.00000 0.00000 0.00000 0.00000 2.12562 A12 1.92730 0.00000 0.00000 -0.00000 -0.00000 1.92730 A13 2.21085 -0.00000 0.00000 0.00000 0.00000 2.21085 A14 2.14501 -0.00000 0.00000 -0.00000 -0.00000 2.14501 A15 1.93301 0.00000 0.00000 -0.00000 -0.00000 1.93301 A16 1.88749 -0.00000 0.00000 0.00000 0.00000 1.88749 A17 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A18 1.95813 -0.00000 0.00000 -0.00000 -0.00000 1.95813 A19 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A20 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A21 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A22 2.01142 -0.00000 0.00000 -0.00000 -0.00000 2.01142 A23 2.00318 -0.00000 0.00000 -0.00000 -0.00000 2.00318 A24 2.12862 -0.00000 0.00000 -0.00000 -0.00000 2.12862 A25 2.10606 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00092 D96 3.14116 -0.00000 0.00000 0.00001 0.00001 3.14117 D97 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00097 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13839 -0.00000 0.00000 0.00001 0.00001 3.13840 D100 -0.00201 0.00000 0.00000 0.00001 0.00001 -0.00200 D101 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D102 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D103 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D104 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D105 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00045 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D112 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000398 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-4.862671D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681372 5.296139 7.291141 2 9 0 -1.137536 7.904971 3.756120 3 9 0 3.818337 9.714348 3.895152 4 8 0 3.133414 5.687225 4.876700 5 1 0 3.391179 5.429056 3.965727 6 7 0 5.358889 7.366266 0.981254 7 7 0 4.540842 5.973084 2.545060 8 7 0 5.011687 7.104875 3.122686 9 7 0 2.004541 7.550159 8.468183 10 7 0 -0.402205 9.353907 15.460051 11 6 0 4.769174 6.181529 1.262328 12 6 0 5.489036 7.920816 2.171432 13 6 0 4.924410 7.275559 4.563125 14 6 0 3.515676 7.001736 5.052190 15 6 0 2.372603 8.051828 4.905966 16 6 0 1.032751 7.532417 4.538626 17 6 0 0.076633 8.366325 4.096361 18 6 0 0.271806 9.798966 4.214800 19 6 0 1.548618 10.216395 4.189278 20 6 0 2.585961 9.405627 4.365740 21 6 0 3.013384 7.630619 6.283463 22 6 0 2.262688 6.939597 7.351492 23 6 0 1.047642 5.496005 8.873045 24 6 0 1.313243 6.747723 9.348475 25 6 0 0.937736 7.291097 10.666804 26 6 0 0.270388 6.511226 11.617342 27 6 0 -0.076463 7.036800 12.849076 28 6 0 0.242503 8.363436 13.153818 29 6 0 0.909841 9.151752 12.213036 30 6 0 1.251920 8.616311 10.983117 31 6 0 -0.114359 8.912069 14.430068 32 1 0 4.500629 5.453261 0.510692 33 1 0 5.907878 8.892278 2.387973 34 1 0 0.829472 6.475455 4.642585 35 1 0 -0.577691 10.416194 4.500397 36 1 0 3.614087 8.436822 6.690998 37 1 0 0.524786 4.685888 9.358424 38 1 0 0.017741 5.479904 11.399538 39 1 0 -0.593208 6.425046 13.579401 40 1 0 1.156798 10.180253 12.449856 41 1 0 1.768716 9.220179 10.248050 42 1 0 5.254237 8.281148 4.805015 43 1 0 5.585845 6.551710 5.046416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220021 0.000000 3 F 5.968244 5.277674 0.000000 4 O 2.844450 4.941164 4.201223 0.000000 5 H 3.741589 5.165593 4.307107 0.981309 0.000000 6 N 7.591063 7.084745 4.046923 4.790242 4.065924 7 N 5.582125 6.119055 4.042501 2.738452 1.906826 8 N 5.633697 6.233324 2.971554 2.934997 2.478938 9 N 2.563294 5.674687 5.374587 4.200432 5.166619 10 N 9.356167 11.816180 12.316241 11.745317 12.724532 11 C 6.831180 6.639162 4.507400 3.997966 3.126251 12 C 6.899178 6.813439 2.996532 4.225679 3.718785 13 C 4.677336 6.147731 2.759941 2.414291 2.473309 14 C 3.359559 4.914062 2.964558 1.380167 1.915522 15 C 3.709539 3.696591 2.424019 2.484157 2.966560 16 C 3.605272 2.336933 3.596438 2.816347 3.211623 17 C 4.712521 1.342690 3.982211 4.138891 4.430670 18 C 5.632602 2.404963 3.561912 5.053051 5.374815 19 C 5.817912 3.570115 2.343115 4.847423 5.134552 20 C 5.124856 4.060546 1.354811 3.793060 4.076948 21 C 2.870448 4.867531 3.270154 2.402118 3.218931 22 C 1.744284 5.041842 4.697401 2.907094 3.875389 23 C 1.715803 6.063088 7.088765 4.511960 5.438605 24 C 2.544649 6.214497 6.694408 4.943121 5.918672 25 C 3.990984 7.241625 7.747598 6.396773 7.375027 26 C 4.709918 8.107008 9.081859 7.369678 8.334126 27 C 6.083628 9.195729 10.124796 8.699623 9.670743 28 C 6.771236 9.509543 10.016709 9.166796 10.146219 29 C 6.299688 8.790088 8.829670 8.412435 9.382624 30 C 4.983840 7.644932 7.617837 7.029075 7.998675 31 C 8.201456 10.770065 11.273607 10.593134 11.572495 32 H 7.344888 6.952165 5.484246 4.581053 3.628874 33 H 7.405176 7.244615 2.704360 4.915667 4.562564 34 H 3.021816 2.588138 4.470167 2.446275 2.848759 35 H 6.253526 2.678360 4.492658 6.023043 6.396042 36 H 3.736234 5.610195 3.080673 3.329115 4.064904 37 H 2.446171 6.671702 8.122821 5.281426 6.152210 38 H 4.436255 8.101694 9.417582 7.231722 8.163591 39 H 6.781619 9.949035 11.138488 9.495740 10.454189 40 H 7.123348 9.274800 8.971278 9.024799 9.977313 41 H 4.914166 7.233341 6.693615 6.572334 7.514825 42 H 5.277922 6.488177 2.223448 3.351338 3.508535 43 H 4.675485 6.978540 3.801549 2.605870 2.691617 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206069 6.633504 6.149434 0.000000 10 N 15.709121 14.235894 13.659390 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439639 12 C 1.319465 2.198256 1.341084 7.206120 14.606432 13 C 3.609266 2.432314 1.453140 4.883699 12.305907 14 C 4.483618 2.897377 2.443700 3.775355 11.366885 15 C 4.979083 3.820512 3.322886 3.616148 10.990162 16 C 5.603389 4.325798 4.244951 4.047975 11.164875 17 C 6.213392 5.297481 5.185948 4.847245 11.416569 18 C 6.500174 5.970768 5.560334 5.113782 11.274219 19 C 5.738712 5.446334 4.776194 5.062184 11.470829 20 C 4.827304 4.349573 3.566902 4.539917 11.489801 21 C 5.803852 4.365342 3.776259 2.407745 9.942119 22 C 7.095663 5.406101 5.046495 1.298624 8.870133 23 C 9.185047 7.243856 7.167199 2.301982 7.770078 24 C 9.314517 7.569935 7.250275 1.377212 6.861947 25 C 10.647165 8.982330 8.575865 2.457462 5.387564 26 C 11.821603 10.041548 9.746359 3.742175 4.826969 27 C 13.057442 11.341241 10.977092 4.877124 3.506035 28 C 13.241717 11.693385 11.178224 5.071624 2.591407 29 C 12.212081 10.805456 10.180831 4.217511 3.507910 30 C 10.884258 9.434218 8.843453 2.833375 4.829401 31 C 14.601937 13.098166 12.545884 6.472142 1.157126 32 H 2.148866 2.100115 3.132335 8.599366 16.209138 33 H 2.146849 3.227252 2.130205 7.348896 14.522722 34 H 5.891901 4.292581 4.494127 4.143788 11.261442 35 H 7.545157 7.054357 6.641089 5.534022 11.012414 36 H 6.065608 4.910976 4.057120 2.556402 9.688546 37 H 10.036431 8.012959 8.054080 3.344586 7.738189 38 H 11.858619 9.955072 9.802362 4.101972 5.627790 39 H 13.965194 12.178646 11.883598 5.842836 3.485908 40 H 12.534150 11.280825 10.550555 4.846626 3.489213 41 H 10.109394 8.807064 8.109389 2.452042 5.647630 42 H 3.933079 3.308094 2.067046 4.951128 12.110984 43 H 4.152175 2.771935 2.082399 5.052834 12.335025 11 12 13 14 15 11 C 0.000000 12 C 2.090405 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610765 1.516144 0.000000 15 C 4.745278 4.148132 2.689210 1.559067 0.000000 16 C 5.149746 5.060923 3.900203 2.590422 1.483216 17 C 5.901273 5.761766 4.990850 3.821352 2.454761 18 C 6.482998 5.909509 5.304303 4.364448 2.818430 19 C 5.934574 4.986811 4.492689 3.866261 2.424448 20 C 4.979196 3.930330 3.169305 2.667260 1.473139 21 C 5.513117 4.808520 2.595699 1.470995 1.576551 22 C 6.628353 6.181030 3.869447 2.619281 2.688817 23 C 8.499574 8.397458 6.063955 4.791383 4.901578 24 C 8.811913 8.385901 6.018198 4.834594 4.749612 25 C 10.215440 9.658272 7.290316 6.184933 5.985382 26 C 11.294870 10.883311 8.485641 7.339872 7.199675 27 C 12.588264 12.073456 9.681049 8.584645 8.373840 28 C 12.909647 12.179278 9.843969 8.843318 8.524170 29 C 11.984769 11.104866 8.840702 7.917744 7.532780 30 C 10.620404 9.802176 7.516721 6.550370 6.205347 31 C 14.307135 13.514984 11.199282 10.235777 9.880967 32 H 1.080485 3.134300 4.463471 4.898276 5.531680 33 H 3.148315 1.079842 2.883102 4.049053 4.420952 34 H 5.199401 5.468748 4.173127 2.767750 2.221615 35 H 7.550261 6.961047 6.335664 5.358979 3.802493 36 H 5.990912 4.920180 2.755598 2.180561 2.208131 37 H 9.262750 9.314579 7.004140 5.731686 5.879486 38 H 11.217460 11.002320 8.604435 7.405427 7.370660 39 H 13.435949 13.014330 10.604749 9.483081 9.309722 40 H 12.417722 11.380656 9.210465 8.390038 7.932127 41 H 9.948836 8.986706 6.786628 5.913571 5.501599 42 H 4.146603 2.668469 1.085590 2.172690 2.892506 43 H 3.888870 3.185805 1.093172 2.118527 3.548944 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352193 1.328370 0.000000 21 C 2.641402 3.734861 4.061692 3.635573 2.647830 22 C 3.126723 4.172562 4.688117 4.609436 3.885939 23 C 4.788985 5.656704 6.388790 6.668638 6.161767 24 C 4.881503 5.633274 6.062119 6.221286 5.788948 25 C 6.133663 6.713295 6.954222 7.133644 6.847721 26 C 7.192513 7.748812 8.099806 8.398707 8.144026 27 C 8.398783 8.854439 9.072021 9.367113 9.201458 28 C 8.691180 9.058976 9.053598 9.246749 9.154686 29 C 7.844356 8.197045 8.049705 8.119249 8.028318 30 C 6.538679 6.990794 6.940418 6.986025 6.796496 31 C 10.052857 10.349870 10.260965 10.456603 10.431972 32 H 5.707304 6.396461 7.105527 6.703269 5.843676 33 H 5.499217 6.099069 5.993720 4.899095 3.900028 34 H 1.081341 2.107254 3.397016 3.836312 3.427507 35 H 3.303204 2.189371 1.088201 2.158217 3.323864 36 H 3.480509 4.387561 4.376966 3.700223 2.720745 37 H 5.620605 6.437061 7.257026 7.639032 7.172954 38 H 7.232922 7.853107 8.386853 8.761608 8.454665 39 H 9.252330 9.702850 9.991362 10.350660 10.192278 40 H 8.343499 8.616146 8.291244 8.269944 8.245937 41 H 5.998976 6.437041 6.243063 6.144072 5.941705 42 H 4.295637 5.226569 5.241826 4.225627 2.928670 43 H 4.685115 5.877657 6.282935 5.519403 4.196125 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474535 0.000000 26 C 6.101420 4.727604 3.027535 2.508233 1.398955 27 C 7.280594 5.975324 4.409817 3.777440 2.419830 28 C 7.444231 6.306778 5.214923 4.270556 2.796158 29 C 6.472911 5.509849 4.953688 3.761357 2.419432 30 C 5.114791 4.125739 3.772326 2.483432 1.398198 31 C 8.819981 7.723162 6.625727 5.704826 4.230439 32 H 6.346469 7.349430 9.047314 9.483748 10.918720 33 H 5.014451 6.460410 8.787077 8.611526 9.788009 34 H 2.965865 3.099632 4.347840 4.738520 6.080149 35 H 4.882066 5.318198 6.780119 6.366881 7.077240 36 H 1.084846 2.122313 4.471730 3.899887 4.927735 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306637 4.853572 2.728392 2.737252 2.159563 39 H 8.227492 6.870790 5.070039 4.651818 3.402507 40 H 6.926178 6.141511 5.894716 4.628747 3.402129 41 H 4.449028 3.719558 4.034856 2.670155 2.141784 42 H 2.762321 4.151345 6.480843 6.206920 7.346628 43 H 3.051539 4.062906 6.029336 6.066404 7.330783 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931970 13.254927 13.654647 12.787395 11.411866 33 H 11.073931 12.193843 12.177009 11.026312 9.779090 34 H 6.997220 8.275405 8.737854 8.029992 6.705526 35 H 8.162041 9.020642 8.931307 7.955902 6.972282 36 H 6.257564 7.314516 7.289788 6.190071 4.902483 37 H 2.915355 4.251228 5.292359 5.314229 4.314693 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624336 9.729937 9.737903 8.631947 7.368841 43 H 8.451792 9.652903 9.877430 8.943472 7.634783 31 32 33 34 35 31 C 0.000000 32 H 15.066868 0.000000 33 H 13.464018 4.163097 0.000000 34 H 10.130288 5.620926 6.059250 0.000000 35 H 10.053629 8.144801 6.989081 4.186854 0.000000 36 H 8.603510 6.919810 4.897442 3.974548 5.127148 37 H 6.632548 9.730290 9.760050 5.053169 7.592911 38 H 4.580538 11.775566 11.293640 6.877968 8.504096 39 H 2.671744 14.059968 13.175713 9.049488 9.917551 40 H 2.673083 13.269110 11.201478 8.647899 8.139903 41 H 4.596757 10.792088 8.889375 6.311651 6.322310 42 H 11.039091 5.196737 2.577366 4.781783 6.217925 43 H 11.230163 4.791354 3.556583 4.774094 7.295310 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621738 2.248044 0.000000 39 H 8.318573 4.700131 2.453234 0.000000 40 H 6.499405 6.335964 4.949131 4.294179 0.000000 41 H 4.083095 4.785247 4.287364 4.948671 2.478736 42 H 2.504248 7.485127 8.874434 10.706427 8.879144 43 H 3.185299 6.905724 8.515557 10.536061 9.359151 41 42 43 41 H 0.000000 42 H 6.531253 0.000000 43 H 6.981991 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185730 0.0636830 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3569009709 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000057 -0.000047 0.000031 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 468. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2110 1826. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 468. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1219 339. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000800 0.000000222 -0.000000405 2 9 0.000000194 0.000001346 -0.000000272 3 9 0.000000737 -0.000000142 0.000000360 4 8 -0.000000521 0.000000062 0.000000356 5 1 -0.000000404 -0.000000210 -0.000000386 6 7 0.000000288 -0.000000610 0.000000037 7 7 -0.000000185 -0.000000299 0.000000140 8 7 -0.000000049 -0.000000912 -0.000000036 9 7 -0.000000212 -0.000000054 0.000000100 10 7 -0.000000052 -0.000000010 -0.000000260 11 6 0.000000153 -0.000000000 0.000000079 12 6 0.000000665 -0.000000692 0.000000479 13 6 0.000000088 -0.000000661 0.000000413 14 6 0.000000115 -0.000000657 -0.000000043 15 6 0.000000053 0.000000277 0.000000307 16 6 0.000000255 0.000000469 -0.000000075 17 6 0.000000736 0.000001277 -0.000000043 18 6 0.000000783 0.000000743 -0.000000015 19 6 0.000000935 0.000000507 0.000000208 20 6 0.000001186 0.000000125 0.000000169 21 6 0.000000057 -0.000000209 -0.000000174 22 6 -0.000000258 -0.000000255 -0.000000045 23 6 -0.000000818 0.000000168 -0.000000129 24 6 -0.000000472 0.000000095 -0.000000271 25 6 -0.000000410 0.000000059 -0.000000127 26 6 -0.000000737 0.000000153 -0.000000167 27 6 -0.000000608 0.000000111 -0.000000344 28 6 -0.000000213 0.000000134 -0.000000147 29 6 0.000000050 -0.000000189 0.000000000 30 6 0.000000001 -0.000000014 0.000000010 31 6 -0.000000237 0.000000039 0.000000267 32 1 -0.000000196 -0.000000127 0.000000006 33 1 0.000000831 -0.000000812 0.000000345 34 1 -0.000000209 0.000000727 -0.000000183 35 1 0.000001178 0.000001182 0.000000047 36 1 0.000000316 -0.000000459 0.000000195 37 1 -0.000001154 0.000000301 -0.000000458 38 1 -0.000001058 0.000000275 -0.000000385 39 1 -0.000000947 0.000000251 -0.000000320 40 1 0.000000425 -0.000000175 0.000000167 41 1 0.000000264 -0.000000199 0.000000151 42 1 0.000000415 -0.000000903 0.000000287 43 1 -0.000000186 -0.000000931 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001346 RMS 0.000000473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000432 RMS 0.000000090 Search for a local minimum. Step number 221 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 5.55D-11 DEPred=-4.86D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 2.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-7.14520526D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63402 0.36598 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49342 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 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0.00000 0.00000 -0.00000 0.00000 -0.00000 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 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 0.000025 0.000004 NO Predicted change in Energy=-1.829239D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681377 5.296135 7.291143 2 9 0 -1.137533 7.904991 3.756131 3 9 0 3.818349 9.714344 3.895157 4 8 0 3.133405 5.687222 4.876698 5 1 0 3.391162 5.429056 3.965721 6 7 0 5.358893 7.366265 0.981252 7 7 0 4.540819 5.973089 2.545049 8 7 0 5.011684 7.104867 3.122682 9 7 0 2.004544 7.550157 8.468183 10 7 0 -0.402224 9.353913 15.460042 11 6 0 4.769156 6.181537 1.262319 12 6 0 5.489050 7.920804 2.171434 13 6 0 4.924410 7.275546 4.563123 14 6 0 3.515676 7.001730 5.052189 15 6 0 2.372608 8.051830 4.905972 16 6 0 1.032753 7.532427 4.538634 17 6 0 0.076638 8.366339 4.096369 18 6 0 0.271818 9.798979 4.214806 19 6 0 1.548632 10.216402 4.189284 20 6 0 2.585972 9.405629 4.365746 21 6 0 3.013390 7.630614 6.283465 22 6 0 2.262692 6.939594 7.351494 23 6 0 1.047646 5.496002 8.873047 24 6 0 1.313247 6.747720 9.348476 25 6 0 0.937736 7.291096 10.666803 26 6 0 0.270424 6.511213 11.617356 27 6 0 -0.076432 7.036788 12.849088 28 6 0 0.242494 8.363437 13.153814 29 6 0 0.909797 9.151765 12.213018 30 6 0 1.251881 8.616323 10.983100 31 6 0 -0.114374 8.912072 14.430062 32 1 0 4.500598 5.453278 0.510678 33 1 0 5.907911 8.892258 2.387981 34 1 0 0.829467 6.475466 4.642595 35 1 0 -0.577675 10.416212 4.500402 36 1 0 3.614099 8.436812 6.691000 37 1 0 0.524788 4.685886 9.358424 38 1 0 0.017811 5.479879 11.399566 39 1 0 -0.593150 6.425024 13.579424 40 1 0 1.156724 10.180276 12.449824 41 1 0 1.768652 9.220200 10.248023 42 1 0 5.254245 8.281131 4.805015 43 1 0 5.585841 6.551690 5.046410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220028 0.000000 3 F 5.968244 5.277675 0.000000 4 O 2.844447 4.941163 4.201224 0.000000 5 H 3.741586 5.165585 4.307106 0.981309 0.000000 6 N 7.591066 7.084753 4.046924 4.790249 4.065932 7 N 5.582122 6.119040 4.042492 2.738452 1.906828 8 N 5.633695 6.233324 2.971554 2.934999 2.478941 9 N 2.563294 5.674680 5.374585 4.200431 5.166618 10 N 9.356167 11.816158 12.316237 11.745316 12.724531 11 C 6.831181 6.639154 4.507394 3.997970 3.126256 12 C 6.899180 6.813452 2.996540 4.225685 3.718792 13 C 4.677331 6.147731 2.759943 2.414291 2.473310 14 C 3.359557 4.914062 2.964559 1.380167 1.915521 15 C 3.709541 3.696591 2.424019 2.484158 2.966558 16 C 3.605276 2.336933 3.596439 2.816347 3.211618 17 C 4.712528 1.342690 3.982211 4.138890 4.430663 18 C 5.632610 2.404963 3.561912 5.053051 5.374809 19 C 5.817918 3.570116 2.343115 4.847424 5.134548 20 C 5.124859 4.060546 1.354810 3.793060 4.076945 21 C 2.870447 4.867531 3.270153 2.402118 3.218930 22 C 1.744284 5.041841 4.697400 2.907093 3.875387 23 C 1.715803 6.063091 7.088765 4.511957 5.438602 24 C 2.544649 6.214493 6.694406 4.943119 5.918670 25 C 3.990984 7.241616 7.747596 6.396772 7.375025 26 C 4.709918 8.107024 9.081860 7.369674 8.334122 27 C 6.083627 9.195737 10.124796 8.699620 9.670740 28 C 6.771235 9.509526 10.016706 9.166795 10.146218 29 C 6.299688 8.790048 8.829664 8.412436 9.382624 30 C 4.983840 7.644893 7.617831 7.029076 7.998675 31 C 8.201456 10.770045 11.273605 10.593134 11.572494 32 H 7.344889 6.952149 5.484236 4.581056 3.628878 33 H 7.405180 7.244640 2.704381 4.915674 4.562571 34 H 3.021817 2.588137 4.470169 2.446275 2.848756 35 H 6.253538 2.678360 4.492657 6.023044 6.396036 36 H 3.736233 5.610196 3.080672 3.329115 4.064904 37 H 2.446171 6.671705 8.122821 5.281422 6.152207 38 H 4.436254 8.101734 9.417586 7.231716 8.163585 39 H 6.781618 9.949058 11.138491 9.495736 10.454185 40 H 7.123348 9.274743 8.971269 9.024802 9.977315 41 H 4.914167 7.233281 6.693605 6.572337 7.514827 42 H 5.277918 6.488179 2.223452 3.351338 3.508536 43 H 4.675477 6.978539 3.801551 2.605868 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633502 6.149435 0.000000 10 N 15.709124 14.235894 13.659394 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439640 12 C 1.319465 2.198255 1.341084 7.206124 14.606437 13 C 3.609266 2.432315 1.453140 4.883700 12.305913 14 C 4.483622 2.897373 2.443701 3.775355 11.366886 15 C 4.979089 3.820505 3.322888 3.616144 10.990155 16 C 5.603398 4.325788 4.244952 4.047969 11.164861 17 C 6.213398 5.297466 5.185948 4.847240 11.416552 18 C 6.500177 5.970753 5.560332 5.113781 11.274207 19 C 5.738714 5.446319 4.776192 5.062183 11.470820 20 C 4.827307 4.349562 3.566902 4.539915 11.489795 21 C 5.803854 4.365339 3.776259 2.407746 9.942120 22 C 7.095667 5.406099 5.046495 1.298624 8.870133 23 C 9.185050 7.243854 7.167198 2.301982 7.770077 24 C 9.314520 7.569934 7.250276 1.377212 6.861947 25 C 10.647168 8.982329 8.575867 2.457462 5.387564 26 C 11.821605 10.041544 9.746356 3.742174 4.826969 27 C 13.057444 11.341238 10.977091 4.877124 3.506036 28 C 13.241720 11.693385 11.178227 5.071625 2.591407 29 C 12.212085 10.805458 10.180838 4.217512 3.507909 30 C 10.884262 9.434220 8.843460 2.833376 4.829400 31 C 14.601940 13.098167 12.545887 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209136 33 H 2.146849 3.227252 2.130205 7.348903 14.522731 34 H 5.891914 4.292576 4.494131 4.143778 11.261425 35 H 7.545160 7.054341 6.641088 5.534024 11.012401 36 H 6.065608 4.910972 4.057119 2.556405 9.688551 37 H 10.036434 8.012957 8.054078 3.344586 7.738189 38 H 11.858620 9.955065 9.802354 4.101971 5.627791 39 H 13.965196 12.178642 11.883594 5.842835 3.485909 40 H 12.534155 11.280829 10.550566 4.846627 3.489212 41 H 10.109399 8.807068 8.109400 2.452044 5.647629 42 H 3.933077 3.308094 2.067046 4.951129 12.110990 43 H 4.152173 2.771941 2.082400 5.052837 12.335036 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540738 0.000000 14 C 4.075174 3.610769 1.516144 0.000000 15 C 4.745276 4.148142 2.689212 1.559068 0.000000 16 C 5.149743 5.060935 3.900203 2.590422 1.483216 17 C 5.901265 5.761778 4.990850 3.821352 2.454760 18 C 6.482986 5.909519 5.304305 4.364450 2.818431 19 C 5.934562 4.986821 4.492690 3.866262 2.424448 20 C 4.979188 3.930340 3.169306 2.667261 1.473139 21 C 5.513116 4.808524 2.595698 1.470995 1.576550 22 C 6.628353 6.181034 3.869447 2.619280 2.688815 23 C 8.499575 8.397461 6.063952 4.791382 4.901578 24 C 8.811913 8.385904 6.018198 4.834594 4.749610 25 C 10.215440 9.658276 7.290317 6.184933 5.985378 26 C 11.294869 10.883311 8.485635 7.339870 7.199678 27 C 12.588264 12.073457 9.681046 8.584643 8.373840 28 C 12.909647 12.179283 9.843974 8.843318 8.524164 29 C 11.984770 11.104874 8.840713 7.917747 7.532768 30 C 10.620404 9.802184 7.516732 6.550373 6.205334 31 C 14.307136 13.514989 11.199288 10.235779 9.880961 32 H 1.080485 3.134299 4.463472 4.898275 5.531674 33 H 3.148315 1.079842 2.883101 4.049060 4.420969 34 H 5.199404 5.468761 4.173128 2.767750 2.221615 35 H 7.550249 6.961057 6.335666 5.358981 3.802494 36 H 5.990910 4.920181 2.755597 2.180561 2.208130 37 H 9.262751 9.314581 7.004137 5.731684 5.879486 38 H 11.217458 11.002318 8.604423 7.405422 7.370669 39 H 13.435948 13.014329 10.604742 9.483079 9.309726 40 H 12.417724 11.380667 9.210482 8.390043 7.932110 41 H 9.948838 8.986717 6.786647 5.913577 5.501578 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185801 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734861 4.061695 3.635575 2.647831 22 C 3.126721 4.172562 4.688120 4.609439 3.885940 23 C 4.788985 5.656708 6.388797 6.668643 6.161768 24 C 4.881498 5.633272 6.062121 6.221288 5.788947 25 C 6.133655 6.713289 6.954221 7.133643 6.847719 26 C 7.192519 7.748826 8.099824 8.398720 8.144032 27 C 8.398785 8.854447 9.072034 9.367123 9.201462 28 C 8.691168 9.058963 9.053590 9.246744 9.154681 29 C 7.844332 8.197014 8.049676 8.119228 8.028305 30 C 6.538654 6.990762 6.940389 6.986004 6.796483 31 C 10.052844 10.349856 10.260955 10.456596 10.431966 32 H 5.707297 6.396446 7.105509 6.703252 5.843664 33 H 5.499238 6.099092 5.993744 4.899118 3.900049 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376971 3.700227 2.720746 37 H 5.620605 6.437065 7.257032 7.639037 7.172955 38 H 7.232942 7.853139 8.386889 8.761634 8.454678 39 H 9.252340 9.702869 9.991387 10.350677 10.192286 40 H 8.343465 8.616099 8.291198 8.269911 8.245917 41 H 5.998937 6.436990 6.243012 6.144034 5.941682 42 H 4.295639 5.226571 5.241830 4.225631 2.928674 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280593 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214923 4.270556 2.796158 29 C 6.472913 5.509850 4.953687 3.761356 2.419432 30 C 5.114793 4.125739 3.772326 2.483433 1.398198 31 C 8.819982 7.723163 6.625726 5.704826 4.230439 32 H 6.346467 7.349429 9.047315 9.483747 10.918719 33 H 5.014458 6.460416 8.787082 8.611531 9.788016 34 H 2.965862 3.099626 4.347836 4.738511 6.080137 35 H 4.882071 5.318203 6.780130 6.366886 7.077240 36 H 1.084846 2.122314 4.471730 3.899889 4.927737 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306635 4.853571 2.728391 2.737251 2.159563 39 H 8.227491 6.870789 5.070038 4.651818 3.402507 40 H 6.926180 6.141512 5.894715 4.628747 3.402129 41 H 4.449031 3.719559 4.034855 2.670156 2.141784 42 H 2.762321 4.151344 6.480840 6.206919 7.346630 43 H 3.051539 4.062905 6.029332 6.066405 7.330786 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254926 13.654645 12.787392 11.411864 33 H 11.073934 12.193846 12.177017 11.026325 9.779102 34 H 6.997222 8.275401 8.737838 8.029965 6.705499 35 H 8.162067 9.020660 8.931299 7.955868 6.972249 36 H 6.257562 7.314515 7.289792 6.190080 4.902491 37 H 2.915355 4.251228 5.292358 5.314228 4.314693 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624330 9.729934 9.737908 8.631960 7.368853 43 H 8.451783 9.652899 9.877438 8.943492 7.634803 31 32 33 34 35 31 C 0.000000 32 H 15.066866 0.000000 33 H 13.464027 4.163096 0.000000 34 H 10.130272 5.620925 6.059270 0.000000 35 H 10.053618 8.144781 6.989104 4.186854 0.000000 36 H 8.603515 6.919807 4.897446 3.974546 5.127155 37 H 6.632548 9.730291 9.760054 5.053165 7.592921 38 H 4.580538 11.775566 11.293638 6.877982 8.504143 39 H 2.671745 14.059967 13.175714 9.049492 9.917584 40 H 2.673083 13.269107 11.201494 8.647864 8.139848 41 H 4.596757 10.792085 8.889391 6.311613 6.322250 42 H 11.039097 5.196736 2.577365 4.781784 6.217929 43 H 11.230173 4.791359 3.556576 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621732 2.248046 0.000000 39 H 8.318571 4.700131 2.453234 0.000000 40 H 6.499417 6.335963 4.949131 4.294179 0.000000 41 H 4.083110 4.785247 4.287364 4.948671 2.478736 42 H 2.504247 7.485124 8.874421 10.706419 8.879163 43 H 3.185299 6.905719 8.515535 10.536049 9.359181 41 42 43 41 H 0.000000 42 H 6.531274 0.000000 43 H 6.982024 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185733 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3569970271 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1766. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1769 1311. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1766. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 2922 1786. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000849 0.000000024 -0.000000218 2 9 0.000000296 0.000001409 -0.000000263 3 9 0.000000838 -0.000000293 0.000000390 4 8 -0.000000453 -0.000000002 -0.000000064 5 1 -0.000000449 -0.000000194 -0.000000239 6 7 0.000000365 -0.000000568 0.000000056 7 7 -0.000000082 -0.000000240 -0.000000081 8 7 -0.000000014 -0.000000857 0.000000286 9 7 -0.000000202 -0.000000061 0.000000202 10 7 -0.000000102 0.000000029 -0.000000007 11 6 -0.000000051 -0.000000357 0.000000296 12 6 0.000000544 -0.000000533 0.000000342 13 6 -0.000000004 -0.000000684 0.000000233 14 6 -0.000000015 -0.000000131 0.000000067 15 6 0.000000283 0.000000059 0.000000096 16 6 0.000000413 0.000000568 0.000000009 17 6 0.000000387 0.000000821 -0.000000120 18 6 0.000000963 0.000001080 0.000000041 19 6 0.000001163 0.000000454 0.000000206 20 6 0.000000989 0.000000071 0.000000144 21 6 0.000000138 -0.000000186 -0.000000194 22 6 -0.000000257 -0.000000109 -0.000000070 23 6 -0.000000848 0.000000247 -0.000000261 24 6 -0.000000491 0.000000001 -0.000000189 25 6 -0.000000399 0.000000029 -0.000000157 26 6 -0.000000715 0.000000188 -0.000000353 27 6 -0.000000709 0.000000067 -0.000000266 28 6 -0.000000223 0.000000059 -0.000000113 29 6 0.000000164 -0.000000068 -0.000000024 30 6 0.000000022 -0.000000153 0.000000010 31 6 -0.000000205 0.000000072 0.000000055 32 1 -0.000000178 -0.000000148 -0.000000022 33 1 0.000000819 -0.000000712 0.000000439 34 1 -0.000000225 0.000000696 -0.000000225 35 1 0.000001085 0.000001168 0.000000077 36 1 0.000000285 -0.000000474 0.000000236 37 1 -0.000001143 0.000000347 -0.000000439 38 1 -0.000001110 0.000000309 -0.000000381 39 1 -0.000000984 0.000000275 -0.000000320 40 1 0.000000456 -0.000000198 0.000000206 41 1 0.000000302 -0.000000208 0.000000157 42 1 0.000000388 -0.000000855 0.000000304 43 1 -0.000000192 -0.000000944 0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001409 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000064 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=-1.83D-11 R=-1.24D-01 Trust test=-1.24D-01 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-7.63275676D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35174 0.64826 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 3.29622 0.00000 0.00000 -0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 0.00000 -0.00000 3.24240 R3 2.53732 0.00000 -0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 -0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 0.00000 -0.00000 2.49343 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 0.00000 -0.00000 2.74604 R13 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0.00000 -0.00087 D109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D110 3.14109 0.00000 -0.00000 0.00000 -0.00000 3.14109 D111 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D112 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 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=-2.127726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681381 5.296136 7.291144 2 9 0 -1.137536 7.904976 3.756130 3 9 0 3.818340 9.714346 3.895152 4 8 0 3.133411 5.687223 4.876701 5 1 0 3.391170 5.429056 3.965724 6 7 0 5.358892 7.366266 0.981252 7 7 0 4.540826 5.973090 2.545052 8 7 0 5.011684 7.104872 3.122683 9 7 0 2.004544 7.550159 8.468183 10 7 0 -0.402219 9.353911 15.460044 11 6 0 4.769161 6.181536 1.262322 12 6 0 5.489047 7.920809 2.171432 13 6 0 4.924410 7.275553 4.563123 14 6 0 3.515677 7.001734 5.052190 15 6 0 2.372605 8.051829 4.905970 16 6 0 1.032752 7.532420 4.538634 17 6 0 0.076634 8.366329 4.096368 18 6 0 0.271809 9.798969 4.214803 19 6 0 1.548622 10.216397 4.189279 20 6 0 2.585965 9.405627 4.365742 21 6 0 3.013389 7.630618 6.283464 22 6 0 2.262694 6.939596 7.351494 23 6 0 1.047650 5.496002 8.873048 24 6 0 1.313248 6.747722 9.348476 25 6 0 0.937737 7.291097 10.666803 26 6 0 0.270398 6.511222 11.617345 27 6 0 -0.076456 7.036797 12.849078 28 6 0 0.242497 8.363437 13.153815 29 6 0 0.909825 9.151757 12.213030 30 6 0 1.251908 8.616315 10.983112 31 6 0 -0.114370 8.912071 14.430064 32 1 0 4.500607 5.453274 0.510683 33 1 0 5.907902 8.892266 2.387977 34 1 0 0.829470 6.475459 4.642596 35 1 0 -0.577686 10.416200 4.500398 36 1 0 3.614095 8.436818 6.690998 37 1 0 0.524796 4.685884 9.358427 38 1 0 0.017763 5.479896 11.399545 39 1 0 -0.593195 6.425040 13.579405 40 1 0 1.156772 10.180261 12.449845 41 1 0 1.768697 9.220185 10.248043 42 1 0 5.254241 8.281141 4.805013 43 1 0 5.585844 6.551702 5.046411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220025 0.000000 3 F 5.968244 5.277675 0.000000 4 O 2.844447 4.941163 4.201224 0.000000 5 H 3.741586 5.165586 4.307106 0.981309 0.000000 6 N 7.591065 7.084753 4.046924 4.790248 4.065930 7 N 5.582121 6.119043 4.042494 2.738452 1.906827 8 N 5.633695 6.233324 2.971555 2.934999 2.478940 9 N 2.563294 5.674681 5.374586 4.200431 5.166618 10 N 9.356167 11.816163 12.316240 11.745316 12.724531 11 C 6.831180 6.639156 4.507395 3.997969 3.126255 12 C 6.899179 6.813451 2.996539 4.225684 3.718791 13 C 4.677332 6.147731 2.759943 2.414291 2.473310 14 C 3.359557 4.914062 2.964559 1.380167 1.915522 15 C 3.709540 3.696591 2.424019 2.484158 2.966559 16 C 3.605274 2.336933 3.596439 2.816347 3.211620 17 C 4.712525 1.342690 3.982211 4.138890 4.430664 18 C 5.632608 2.404963 3.561912 5.053051 5.374811 19 C 5.817917 3.570116 2.343115 4.847424 5.134548 20 C 5.124858 4.060546 1.354810 3.793060 4.076946 21 C 2.870447 4.867531 3.270154 2.402118 3.218930 22 C 1.744284 5.041841 4.697401 2.907093 3.875387 23 C 1.715803 6.063088 7.088765 4.511957 5.438602 24 C 2.544649 6.214492 6.694407 4.943119 5.918670 25 C 3.990984 7.241616 7.747598 6.396772 7.375025 26 C 4.709918 8.107005 9.081859 7.369675 8.334123 27 C 6.083627 9.195723 10.124796 8.699620 9.670741 28 C 6.771235 9.509530 10.016708 9.166795 10.146218 29 C 6.299688 8.790068 8.829669 8.412435 9.382623 30 C 4.983840 7.644914 7.617835 7.029075 7.998674 31 C 8.201456 10.770050 11.273607 10.593134 11.572494 32 H 7.344888 6.952153 5.484237 4.581055 3.628877 33 H 7.405179 7.244638 2.704378 4.915673 4.562570 34 H 3.021815 2.588137 4.470168 2.446276 2.848757 35 H 6.253535 2.678360 4.492657 6.023045 6.396037 36 H 3.736233 5.610196 3.080674 3.329115 4.064904 37 H 2.446171 6.671703 8.122821 5.281422 6.152206 38 H 4.436254 8.101698 9.417583 7.231718 8.163587 39 H 6.781618 9.949033 11.138489 9.495738 10.454186 40 H 7.123348 9.274775 8.971276 9.024800 9.977314 41 H 4.914167 7.233318 6.693613 6.572335 7.514826 42 H 5.277919 6.488178 2.223451 3.351338 3.508536 43 H 4.675479 6.978540 3.801551 2.605869 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633502 6.149435 0.000000 10 N 15.709124 14.235894 13.659393 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439640 12 C 1.319465 2.198255 1.341084 7.206123 14.606437 13 C 3.609266 2.432315 1.453140 4.883700 12.305911 14 C 4.483621 2.897374 2.443700 3.775355 11.366886 15 C 4.979089 3.820507 3.322888 3.616145 10.990157 16 C 5.603398 4.325790 4.244952 4.047969 11.164864 17 C 6.213399 5.297469 5.185948 4.847241 11.416557 18 C 6.500177 5.970755 5.560333 5.113782 11.274212 19 C 5.738714 5.446322 4.776193 5.062184 11.470824 20 C 4.827307 4.349564 3.566902 4.539916 11.489798 21 C 5.803854 4.365339 3.776259 2.407746 9.942120 22 C 7.095666 5.406099 5.046495 1.298624 8.870133 23 C 9.185050 7.243854 7.167198 2.301982 7.770078 24 C 9.314520 7.569933 7.250276 1.377212 6.861947 25 C 10.647167 8.982329 8.575867 2.457462 5.387564 26 C 11.821605 10.041546 9.746359 3.742175 4.826969 27 C 13.057444 11.341239 10.977093 4.877124 3.506036 28 C 13.241720 11.693384 11.178227 5.071624 2.591407 29 C 12.212085 10.805456 10.180835 4.217511 3.507909 30 C 10.884261 9.434218 8.843457 2.833375 4.829400 31 C 14.601940 13.098166 12.545887 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599365 16.209136 33 H 2.146849 3.227252 2.130206 7.348902 14.522730 34 H 5.891913 4.292578 4.494131 4.143778 11.261427 35 H 7.545160 7.054344 6.641089 5.534024 11.012406 36 H 6.065608 4.910973 4.057119 2.556405 9.688550 37 H 10.036433 8.012956 8.054078 3.344586 7.738189 38 H 11.858621 9.955068 9.802359 4.101971 5.627791 39 H 13.965197 12.178644 11.883597 5.842836 3.485909 40 H 12.534154 11.280826 10.550561 4.846626 3.489213 41 H 10.109398 8.807065 8.109394 2.452042 5.647630 42 H 3.933078 3.308094 2.067046 4.951129 12.110989 43 H 4.152174 2.771940 2.082400 5.052836 12.335033 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610769 1.516144 0.000000 15 C 4.745277 4.148141 2.689211 1.559068 0.000000 16 C 5.149744 5.060934 3.900203 2.590422 1.483216 17 C 5.901267 5.761777 4.990850 3.821352 2.454761 18 C 6.482989 5.909519 5.304305 4.364450 2.818431 19 C 5.934564 4.986820 4.492690 3.866262 2.424448 20 C 4.979190 3.930339 3.169306 2.667261 1.473139 21 C 5.513116 4.808524 2.595698 1.470995 1.576550 22 C 6.628352 6.181033 3.869447 2.619280 2.688815 23 C 8.499574 8.397460 6.063953 4.791382 4.901577 24 C 8.811912 8.385904 6.018198 4.834594 4.749609 25 C 10.215440 9.658276 7.290317 6.184933 5.985378 26 C 11.294869 10.883313 8.485640 7.339871 7.199673 27 C 12.588264 12.073459 9.681049 8.584644 8.373837 28 C 12.909647 12.179283 9.843973 8.843318 8.524166 29 C 11.984769 11.104872 8.840708 7.917746 7.532774 30 C 10.620404 9.802182 7.516726 6.550371 6.205341 31 C 14.307136 13.514989 11.199287 10.235778 9.880962 32 H 1.080485 3.134299 4.463472 4.898275 5.531675 33 H 3.148315 1.079842 2.883102 4.049059 4.420967 34 H 5.199405 5.468760 4.173128 2.767750 2.221615 35 H 7.550251 6.961056 6.335666 5.358981 3.802494 36 H 5.990910 4.920181 2.755597 2.180561 2.208130 37 H 9.262749 9.314581 7.004137 5.731684 5.879485 38 H 11.217459 11.002321 8.604432 7.405425 7.370660 39 H 13.435948 13.014332 10.604748 9.483080 9.309720 40 H 12.417723 11.380663 9.210473 8.390041 7.932120 41 H 9.948837 8.986713 6.786637 5.913574 5.501591 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888872 3.185801 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734861 4.061695 3.635575 2.647831 22 C 3.126721 4.172562 4.688120 4.609439 3.885940 23 C 4.788984 5.656706 6.388795 6.668642 6.161768 24 C 4.881497 5.633271 6.062121 6.221287 5.788947 25 C 6.133655 6.713289 6.954221 7.133644 6.847720 26 C 7.192509 7.748811 8.099810 8.398710 8.144027 27 C 8.398777 8.854435 9.072022 9.367115 9.201458 28 C 8.691170 9.058966 9.053593 9.246746 9.154683 29 C 7.844343 8.197030 8.049694 8.119242 8.028313 30 C 6.538666 6.990780 6.940408 6.986019 6.796492 31 C 10.052846 10.349860 10.260959 10.456600 10.431969 32 H 5.707299 6.396449 7.105512 6.703255 5.843666 33 H 5.499236 6.099089 5.993742 4.899116 3.900046 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376971 3.700227 2.720746 37 H 5.620604 6.437063 7.257031 7.639036 7.172955 38 H 7.232922 7.853111 8.386862 8.761615 8.454668 39 H 9.252326 9.702849 9.991367 10.350663 10.192278 40 H 8.343483 8.616126 8.291228 8.269934 8.245931 41 H 5.998960 6.437022 6.243048 6.144061 5.941698 42 H 4.295638 5.226571 5.241829 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280594 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214923 4.270556 2.796158 29 C 6.472912 5.509849 4.953687 3.761356 2.419432 30 C 5.114793 4.125739 3.772326 2.483433 1.398198 31 C 8.819982 7.723163 6.625726 5.704826 4.230439 32 H 6.346467 7.349429 9.047314 9.483746 10.918719 33 H 5.014457 6.460415 8.787081 8.611531 9.788016 34 H 2.965862 3.099626 4.347834 4.738510 6.080137 35 H 4.882070 5.318203 6.780127 6.366885 7.077240 36 H 1.084846 2.122314 4.471731 3.899889 4.927737 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306636 4.853571 2.728391 2.737251 2.159563 39 H 8.227492 6.870789 5.070038 4.651818 3.402507 40 H 6.926180 6.141511 5.894715 4.628747 3.402129 41 H 4.449030 3.719559 4.034856 2.670156 2.141784 42 H 2.762321 4.151344 6.480841 6.206920 7.346630 43 H 3.051539 4.062905 6.029333 6.066405 7.330786 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254925 13.654645 12.787393 11.411864 33 H 11.073936 12.193848 12.177017 11.026322 9.779099 34 H 6.997212 8.275394 8.737840 8.029975 6.705510 35 H 8.162048 9.020646 8.931302 7.955891 6.972272 36 H 6.257565 7.314518 7.289791 6.190076 4.902488 37 H 2.915354 4.251228 5.292358 5.314228 4.314693 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624336 9.729938 9.737907 8.631954 7.368847 43 H 8.451792 9.652905 9.877436 8.943482 7.634792 31 32 33 34 35 31 C 0.000000 32 H 15.066866 0.000000 33 H 13.464027 4.163096 0.000000 34 H 10.130274 5.620926 6.059268 0.000000 35 H 10.053623 8.144785 6.989102 4.186854 0.000000 36 H 8.603514 6.919808 4.897446 3.974546 5.127154 37 H 6.632548 9.730289 9.760053 5.053164 7.592919 38 H 4.580538 11.775565 11.293643 6.877963 8.504110 39 H 2.671745 14.059966 13.175717 9.049480 9.917559 40 H 2.673083 13.269108 11.201489 8.647880 8.139885 41 H 4.596757 10.792087 8.889386 6.311633 6.322293 42 H 11.039097 5.196736 2.577365 4.781784 6.217929 43 H 11.230170 4.791358 3.556576 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621737 2.248044 0.000000 39 H 8.318575 4.700130 2.453234 0.000000 40 H 6.499411 6.335964 4.949131 4.294179 0.000000 41 H 4.083102 4.785248 4.287364 4.948671 2.478736 42 H 2.504247 7.485124 8.874431 10.706426 8.879154 43 H 3.185299 6.905719 8.515551 10.536060 9.359165 41 42 43 41 H 0.000000 42 H 6.531263 0.000000 43 H 6.982005 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185733 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3569746271 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000017 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1769 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2865 1862. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000777 0.000000152 -0.000000267 2 9 0.000000424 0.000001434 -0.000000210 3 9 0.000001002 -0.000000263 0.000000333 4 8 -0.000000466 -0.000000138 -0.000000097 5 1 -0.000000490 -0.000000110 -0.000000116 6 7 0.000000417 -0.000000467 0.000000399 7 7 -0.000000240 -0.000000421 0.000000080 8 7 0.000000178 -0.000000485 0.000000108 9 7 -0.000000119 -0.000000130 -0.000000096 10 7 -0.000000108 0.000000032 -0.000000033 11 6 -0.000000005 -0.000000300 -0.000000031 12 6 0.000000528 -0.000000645 0.000000249 13 6 0.000000138 -0.000000691 0.000000166 14 6 -0.000000041 -0.000000433 0.000000052 15 6 0.000000297 0.000000230 0.000000140 16 6 0.000000128 0.000000611 -0.000000148 17 6 0.000000470 0.000000989 -0.000000119 18 6 0.000000967 0.000000869 0.000000083 19 6 0.000001117 0.000000377 0.000000223 20 6 0.000000720 0.000000182 0.000000177 21 6 0.000000024 -0.000000181 0.000000100 22 6 -0.000000262 -0.000000056 -0.000000034 23 6 -0.000000881 0.000000157 -0.000000291 24 6 -0.000000463 0.000000062 -0.000000139 25 6 -0.000000405 0.000000031 -0.000000128 26 6 -0.000000735 0.000000173 -0.000000223 27 6 -0.000000649 0.000000102 -0.000000264 28 6 -0.000000238 0.000000028 -0.000000115 29 6 0.000000094 -0.000000088 -0.000000011 30 6 0.000000007 -0.000000065 0.000000024 31 6 -0.000000185 0.000000050 0.000000024 32 1 -0.000000212 -0.000000167 -0.000000017 33 1 0.000000785 -0.000000865 0.000000421 34 1 -0.000000199 0.000000655 -0.000000208 35 1 0.000001148 0.000001146 0.000000046 36 1 0.000000303 -0.000000472 0.000000209 37 1 -0.000001174 0.000000304 -0.000000405 38 1 -0.000001046 0.000000276 -0.000000366 39 1 -0.000000912 0.000000267 -0.000000320 40 1 0.000000397 -0.000000182 0.000000171 41 1 0.000000252 -0.000000188 0.000000122 42 1 0.000000412 -0.000000808 0.000000315 43 1 -0.000000201 -0.000000970 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001434 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000036 Search for a local minimum. Step number 223 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -2.96D-11 DEPred=-2.13D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-3.16814562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59976 0.40024 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 0.00000 -0.00000 0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 0.00000 2.56077 R10 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 0.00000 0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 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0.00000 -0.00000 D110 3.14109 -0.00000 0.00000 -0.00000 0.00000 3.14109 D111 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D112 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.135758D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681381 5.296135 7.291144 2 9 0 -1.137535 7.904982 3.756131 3 9 0 3.818344 9.714345 3.895154 4 8 0 3.133409 5.687223 4.876699 5 1 0 3.391166 5.429056 3.965722 6 7 0 5.358892 7.366266 0.981252 7 7 0 4.540822 5.973090 2.545050 8 7 0 5.011684 7.104870 3.122682 9 7 0 2.004544 7.550158 8.468184 10 7 0 -0.402223 9.353912 15.460043 11 6 0 4.769158 6.181537 1.262320 12 6 0 5.489048 7.920807 2.171433 13 6 0 4.924410 7.275550 4.563122 14 6 0 3.515677 7.001732 5.052189 15 6 0 2.372606 8.051829 4.905972 16 6 0 1.032752 7.532423 4.538635 17 6 0 0.076636 8.366333 4.096369 18 6 0 0.271813 9.798973 4.214804 19 6 0 1.548626 10.216398 4.189281 20 6 0 2.585968 9.405628 4.365744 21 6 0 3.013389 7.630616 6.283464 22 6 0 2.262694 6.939595 7.351494 23 6 0 1.047650 5.496002 8.873048 24 6 0 1.313248 6.747721 9.348476 25 6 0 0.937737 7.291096 10.666803 26 6 0 0.270409 6.511218 11.617350 27 6 0 -0.076447 7.036793 12.849082 28 6 0 0.242495 8.363437 13.153814 29 6 0 0.909813 9.151760 12.213025 30 6 0 1.251897 8.616318 10.983107 31 6 0 -0.114373 8.912072 14.430063 32 1 0 4.500602 5.453277 0.510681 33 1 0 5.907906 8.892262 2.387978 34 1 0 0.829469 6.475462 4.642597 35 1 0 -0.577681 10.416205 4.500400 36 1 0 3.614097 8.436815 6.690999 37 1 0 0.524795 4.685884 9.358427 38 1 0 0.017782 5.479889 11.399553 39 1 0 -0.593178 6.425034 13.579413 40 1 0 1.156752 10.180267 12.449837 41 1 0 1.768679 9.220191 10.248035 42 1 0 5.254242 8.281137 4.805014 43 1 0 5.585843 6.551697 5.046410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220027 0.000000 3 F 5.968244 5.277675 0.000000 4 O 2.844447 4.941163 4.201224 0.000000 5 H 3.741586 5.165585 4.307106 0.981309 0.000000 6 N 7.591066 7.084754 4.046923 4.790248 4.065931 7 N 5.582121 6.119041 4.042492 2.738452 1.906827 8 N 5.633695 6.233324 2.971554 2.934999 2.478940 9 N 2.563294 5.674680 5.374586 4.200431 5.166619 10 N 9.356167 11.816160 12.316239 11.745317 12.724531 11 C 6.831180 6.639155 4.507393 3.997969 3.126255 12 C 6.899180 6.813452 2.996539 4.225684 3.718791 13 C 4.677331 6.147731 2.759943 2.414291 2.473310 14 C 3.359557 4.914062 2.964558 1.380167 1.915522 15 C 3.709541 3.696591 2.424019 2.484158 2.966559 16 C 3.605276 2.336933 3.596439 2.816347 3.211619 17 C 4.712527 1.342690 3.982211 4.138890 4.430663 18 C 5.632611 2.404963 3.561912 5.053051 5.374810 19 C 5.817918 3.570116 2.343115 4.847423 5.134547 20 C 5.124859 4.060547 1.354810 3.793060 4.076945 21 C 2.870447 4.867531 3.270154 2.402118 3.218930 22 C 1.744284 5.041841 4.697401 2.907093 3.875387 23 C 1.715803 6.063090 7.088765 4.511957 5.438602 24 C 2.544649 6.214492 6.694408 4.943120 5.918671 25 C 3.990984 7.241616 7.747598 6.396772 7.375025 26 C 4.709918 8.107012 9.081860 7.369675 8.334123 27 C 6.083627 9.195728 10.124796 8.699620 9.670741 28 C 6.771235 9.509527 10.016708 9.166795 10.146219 29 C 6.299688 8.790059 8.829668 8.412435 9.382624 30 C 4.983840 7.644904 7.617834 7.029076 7.998675 31 C 8.201456 10.770047 11.273607 10.593134 11.572494 32 H 7.344889 6.952150 5.484235 4.581055 3.628877 33 H 7.405180 7.244640 2.704379 4.915674 4.562571 34 H 3.021816 2.588137 4.470169 2.446276 2.848757 35 H 6.253538 2.678360 4.492657 6.023045 6.396037 36 H 3.736233 5.610197 3.080674 3.329115 4.064904 37 H 2.446171 6.671705 8.122822 5.281423 6.152207 38 H 4.436254 8.101712 9.417585 7.231718 8.163587 39 H 6.781618 9.949042 11.138490 9.495738 10.454186 40 H 7.123348 9.274761 8.971274 9.024801 9.977315 41 H 4.914167 7.233303 6.693610 6.572336 7.514827 42 H 5.277918 6.488179 2.223451 3.351338 3.508536 43 H 4.675478 6.978539 3.801551 2.605869 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633502 6.149435 0.000000 10 N 15.709124 14.235894 13.659394 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439640 12 C 1.319465 2.198255 1.341084 7.206124 14.606438 13 C 3.609266 2.432315 1.453140 4.883700 12.305913 14 C 4.483622 2.897373 2.443701 3.775355 11.366886 15 C 4.979089 3.820506 3.322888 3.616144 10.990156 16 C 5.603398 4.325789 4.244952 4.047968 11.164862 17 C 6.213399 5.297467 5.185948 4.847240 11.416554 18 C 6.500177 5.970753 5.560332 5.113782 11.274209 19 C 5.738713 5.446319 4.776192 5.062184 11.470823 20 C 4.827307 4.349562 3.566901 4.539916 11.489797 21 C 5.803854 4.365339 3.776259 2.407746 9.942120 22 C 7.095667 5.406098 5.046495 1.298624 8.870134 23 C 9.185050 7.243854 7.167198 2.301982 7.770078 24 C 9.314520 7.569933 7.250276 1.377212 6.861947 25 C 10.647168 8.982329 8.575867 2.457462 5.387564 26 C 11.821606 10.041545 9.746358 3.742175 4.826969 27 C 13.057444 11.341239 10.977092 4.877124 3.506036 28 C 13.241720 11.693385 11.178227 5.071625 2.591408 29 C 12.212085 10.805457 10.180836 4.217511 3.507910 30 C 10.884262 9.434219 8.843458 2.833375 4.829401 31 C 14.601941 13.098167 12.545888 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209136 33 H 2.146849 3.227252 2.130206 7.348903 14.522731 34 H 5.891914 4.292577 4.494131 4.143777 11.261424 35 H 7.545160 7.054342 6.641088 5.534024 11.012404 36 H 6.065608 4.910973 4.057119 2.556405 9.688551 37 H 10.036434 8.012956 8.054078 3.344586 7.738189 38 H 11.858621 9.955067 9.802358 4.101971 5.627791 39 H 13.965197 12.178643 11.883596 5.842836 3.485909 40 H 12.534155 11.280827 10.550563 4.846627 3.489213 41 H 10.109399 8.807066 8.109397 2.452043 5.647630 42 H 3.933077 3.308094 2.067046 4.951129 12.110990 43 H 4.152173 2.771941 2.082400 5.052837 12.335035 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610769 1.516144 0.000000 15 C 4.745276 4.148142 2.689211 1.559068 0.000000 16 C 5.149744 5.060935 3.900203 2.590422 1.483216 17 C 5.901265 5.761778 4.990850 3.821352 2.454761 18 C 6.482987 5.909519 5.304305 4.364450 2.818431 19 C 5.934562 4.986820 4.492690 3.866262 2.424448 20 C 4.979188 3.930339 3.169306 2.667261 1.473139 21 C 5.513116 4.808524 2.595698 1.470995 1.576550 22 C 6.628352 6.181034 3.869447 2.619281 2.688815 23 C 8.499574 8.397461 6.063953 4.791382 4.901577 24 C 8.811913 8.385905 6.018198 4.834594 4.749609 25 C 10.215440 9.658276 7.290318 6.184933 5.985378 26 C 11.294869 10.883313 8.485638 7.339871 7.199675 27 C 12.588264 12.073459 9.681048 8.584644 8.373838 28 C 12.909647 12.179284 9.843974 8.843319 8.524165 29 C 11.984770 11.104873 8.840710 7.917746 7.532771 30 C 10.620404 9.802183 7.516729 6.550372 6.205338 31 C 14.307136 13.514990 11.199288 10.235779 9.880961 32 H 1.080485 3.134299 4.463472 4.898275 5.531675 33 H 3.148315 1.079842 2.883102 4.049060 4.420969 34 H 5.199405 5.468762 4.173129 2.767750 2.221615 35 H 7.550249 6.961056 6.335666 5.358981 3.802494 36 H 5.990910 4.920182 2.755597 2.180561 2.208130 37 H 9.262750 9.314581 7.004137 5.731684 5.879485 38 H 11.217459 11.002320 8.604428 7.405424 7.370663 39 H 13.435948 13.014331 10.604746 9.483080 9.309722 40 H 12.417723 11.380665 9.210477 8.390042 7.932115 41 H 9.948837 8.986715 6.786641 5.913575 5.501585 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185801 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635575 2.647831 22 C 3.126720 4.172562 4.688121 4.609439 3.885940 23 C 4.788985 5.656707 6.388797 6.668643 6.161769 24 C 4.881497 5.633272 6.062122 6.221288 5.788947 25 C 6.133654 6.713288 6.954221 7.133644 6.847720 26 C 7.192512 7.748816 8.099816 8.398715 8.144029 27 C 8.398780 8.854439 9.072027 9.367118 9.201460 28 C 8.691168 9.058964 9.053592 9.246746 9.154683 29 C 7.844337 8.197023 8.049687 8.119237 8.028310 30 C 6.538660 6.990772 6.940401 6.986013 6.796489 31 C 10.052844 10.349857 10.260957 10.456599 10.431968 32 H 5.707298 6.396447 7.105509 6.703252 5.843664 33 H 5.499238 6.099091 5.993743 4.899117 3.900048 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376971 3.700227 2.720747 37 H 5.620605 6.437065 7.257033 7.639037 7.172956 38 H 7.232929 7.853122 8.386873 8.761623 8.454672 39 H 9.252331 9.702856 9.991375 10.350669 10.192282 40 H 8.343475 8.616115 8.291216 8.269925 8.245926 41 H 5.998950 6.437009 6.243034 6.144051 5.941692 42 H 4.295638 5.226571 5.241829 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280594 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214923 4.270556 2.796158 29 C 6.472913 5.509849 4.953687 3.761356 2.419432 30 C 5.114793 4.125739 3.772326 2.483432 1.398198 31 C 8.819983 7.723163 6.625726 5.704826 4.230439 32 H 6.346467 7.349429 9.047314 9.483746 10.918719 33 H 5.014458 6.460416 8.787082 8.611532 9.788016 34 H 2.965862 3.099625 4.347834 4.738509 6.080135 35 H 4.882071 5.318204 6.780130 6.366886 7.077240 36 H 1.084846 2.122314 4.471730 3.899889 4.927737 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306636 4.853571 2.728391 2.737251 2.159563 39 H 8.227492 6.870789 5.070038 4.651818 3.402507 40 H 6.926180 6.141511 5.894715 4.628747 3.402129 41 H 4.449031 3.719559 4.034855 2.670156 2.141784 42 H 2.762321 4.151345 6.480841 6.206920 7.346630 43 H 3.051539 4.062905 6.029332 6.066405 7.330786 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254925 13.654645 12.787392 11.411864 33 H 11.073936 12.193848 12.177018 11.026324 9.779101 34 H 6.997214 8.275395 8.737838 8.029969 6.705504 35 H 8.162056 9.020652 8.931301 7.955881 6.972263 36 H 6.257564 7.314517 7.289792 6.190078 4.902489 37 H 2.915354 4.251228 5.292358 5.314228 4.314693 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624334 9.729937 9.737908 8.631957 7.368850 43 H 8.451789 9.652903 9.877438 8.943487 7.634797 31 32 33 34 35 31 C 0.000000 32 H 15.066866 0.000000 33 H 13.464028 4.163097 0.000000 34 H 10.130271 5.620926 6.059270 0.000000 35 H 10.053621 8.144782 6.989104 4.186854 0.000000 36 H 8.603515 6.919807 4.897446 3.974546 5.127155 37 H 6.632548 9.730290 9.760054 5.053164 7.592921 38 H 4.580538 11.775565 11.293642 6.877969 8.504124 39 H 2.671745 14.059967 13.175717 9.049483 9.917569 40 H 2.673083 13.269108 11.201492 8.647872 8.139870 41 H 4.596757 10.792086 8.889389 6.311623 6.322276 42 H 11.039098 5.196736 2.577365 4.781784 6.217929 43 H 11.230172 4.791359 3.556576 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621735 2.248045 0.000000 39 H 8.318574 4.700131 2.453234 0.000000 40 H 6.499414 6.335963 4.949131 4.294179 0.000000 41 H 4.083105 4.785247 4.287364 4.948671 2.478736 42 H 2.504247 7.485124 8.874427 10.706424 8.879158 43 H 3.185299 6.905719 8.515545 10.536056 9.359172 41 42 43 41 H 0.000000 42 H 6.531267 0.000000 43 H 6.982013 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185733 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3569732838 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000006 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3324 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1940 31. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000791 0.000000143 -0.000000270 2 9 0.000000380 0.000001414 -0.000000230 3 9 0.000000961 -0.000000258 0.000000333 4 8 -0.000000476 -0.000000134 -0.000000092 5 1 -0.000000485 -0.000000106 -0.000000103 6 7 0.000000408 -0.000000478 0.000000286 7 7 -0.000000199 -0.000000396 0.000000052 8 7 0.000000147 -0.000000549 0.000000166 9 7 -0.000000131 -0.000000097 -0.000000059 10 7 -0.000000113 0.000000044 0.000000010 11 6 0.000000000 -0.000000301 0.000000036 12 6 0.000000498 -0.000000664 0.000000266 13 6 0.000000107 -0.000000695 0.000000199 14 6 -0.000000040 -0.000000340 0.000000050 15 6 0.000000303 0.000000154 0.000000075 16 6 0.000000147 0.000000611 -0.000000114 17 6 0.000000490 0.000001002 -0.000000090 18 6 0.000000963 0.000000859 0.000000070 19 6 0.000001073 0.000000475 0.000000192 20 6 0.000000808 0.000000125 0.000000230 21 6 0.000000045 -0.000000218 0.000000089 22 6 -0.000000241 -0.000000079 -0.000000053 23 6 -0.000000861 0.000000161 -0.000000306 24 6 -0.000000473 0.000000050 -0.000000157 25 6 -0.000000407 0.000000049 -0.000000125 26 6 -0.000000776 0.000000178 -0.000000211 27 6 -0.000000660 0.000000273 -0.000000217 28 6 -0.000000255 0.000000052 -0.000000039 29 6 0.000000059 -0.000000162 0.000000135 30 6 0.000000023 -0.000000059 0.000000063 31 6 -0.000000112 -0.000000060 -0.000000252 32 1 -0.000000196 -0.000000158 -0.000000016 33 1 0.000000793 -0.000000831 0.000000427 34 1 -0.000000190 0.000000663 -0.000000215 35 1 0.000001149 0.000001148 0.000000049 36 1 0.000000301 -0.000000463 0.000000202 37 1 -0.000001171 0.000000302 -0.000000411 38 1 -0.000001086 0.000000278 -0.000000392 39 1 -0.000000936 0.000000283 -0.000000368 40 1 0.000000437 -0.000000229 0.000000165 41 1 0.000000297 -0.000000199 0.000000128 42 1 0.000000406 -0.000000822 0.000000319 43 1 -0.000000196 -0.000000965 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001414 RMS 0.000000458 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 0.000000029 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= 2.09D-11 DEPred=-6.14D-12 R=-3.41D+00 Trust test=-3.41D+00 RLast= 2.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.75930664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 -0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 -0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 -0.00000 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2.09413 A7 2.28238 -0.00000 0.00000 0.00000 0.00000 2.28238 A8 1.95571 0.00000 0.00000 0.00000 0.00000 1.95571 A9 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A10 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A11 2.12562 -0.00000 0.00000 0.00000 0.00000 2.12562 A12 1.92730 0.00000 0.00000 0.00000 0.00000 1.92730 A13 2.21085 -0.00000 0.00000 0.00000 0.00000 2.21085 A14 2.14501 -0.00000 0.00000 -0.00000 -0.00000 2.14501 A15 1.93301 0.00000 0.00000 -0.00000 -0.00000 1.93301 A16 1.88749 -0.00000 0.00000 0.00000 0.00000 1.88749 A17 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A18 1.95813 -0.00000 0.00000 -0.00000 -0.00000 1.95813 A19 1.87549 -0.00000 0.00000 0.00000 0.00000 1.87549 A20 1.90818 0.00000 0.00000 0.00000 0.00000 1.90818 A21 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A22 2.01142 -0.00000 0.00000 -0.00000 -0.00000 2.01142 A23 2.00318 -0.00000 0.00000 0.00000 0.00000 2.00318 A24 2.12862 0.00000 0.00000 -0.00000 -0.00000 2.12862 A25 2.10606 -0.00000 0.00000 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0.00000 0.00000 -0.00091 D96 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14117 D97 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D100 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00200 D101 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D102 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D103 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D104 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D105 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D112 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.331253D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681387 5.296136 7.291146 2 9 0 -1.137540 7.904948 3.756127 3 9 0 3.818325 9.714349 3.895144 4 8 0 3.133422 5.687225 4.876704 5 1 0 3.391184 5.429057 3.965729 6 7 0 5.358891 7.366271 0.981252 7 7 0 4.540839 5.973092 2.545058 8 7 0 5.011686 7.104881 3.122684 9 7 0 2.004543 7.550161 8.468183 10 7 0 -0.402206 9.353909 15.460050 11 6 0 4.769172 6.181536 1.262326 12 6 0 5.489040 7.920821 2.171431 13 6 0 4.924410 7.275567 4.563123 14 6 0 3.515679 7.001738 5.052190 15 6 0 2.372600 8.051825 4.905967 16 6 0 1.032750 7.532407 4.538631 17 6 0 0.076627 8.366309 4.096364 18 6 0 0.271794 9.798951 4.214797 19 6 0 1.548603 10.216386 4.189272 20 6 0 2.585951 9.405624 4.365736 21 6 0 3.013385 7.630622 6.283463 22 6 0 2.262694 6.939598 7.351494 23 6 0 1.047655 5.496003 8.873050 24 6 0 1.313248 6.747723 9.348477 25 6 0 0.937737 7.291099 10.666804 26 6 0 0.270353 6.511240 11.617327 27 6 0 -0.076498 7.036814 12.849060 28 6 0 0.242503 8.363437 13.153818 29 6 0 0.909876 9.151742 12.213051 30 6 0 1.251955 8.616301 10.983132 31 6 0 -0.114360 8.912071 14.430068 32 1 0 4.500626 5.453269 0.510690 33 1 0 5.907884 8.892282 2.387972 34 1 0 0.829476 6.475445 4.642594 35 1 0 -0.577706 10.416177 4.500392 36 1 0 3.614086 8.436827 6.690996 37 1 0 0.524806 4.685882 9.358431 38 1 0 0.017676 5.479928 11.399509 39 1 0 -0.593273 6.425069 13.579373 40 1 0 1.156860 10.180234 12.449883 41 1 0 1.768779 9.220160 10.248077 42 1 0 5.254233 8.281157 4.805011 43 1 0 5.585849 6.551721 5.046414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220020 0.000000 3 F 5.968244 5.277674 0.000000 4 O 2.844449 4.941164 4.201223 0.000000 5 H 3.741588 5.165588 4.307105 0.981309 0.000000 6 N 7.591065 7.084752 4.046923 4.790246 4.065928 7 N 5.582123 6.119047 4.042494 2.738451 1.906826 8 N 5.633696 6.233324 2.971553 2.934998 2.478939 9 N 2.563294 5.674684 5.374588 4.200431 5.166619 10 N 9.356167 11.816176 12.316243 11.745316 12.724531 11 C 6.831180 6.639159 4.507395 3.997968 3.126253 12 C 6.899180 6.813448 2.996535 4.225682 3.718789 13 C 4.677334 6.147731 2.759942 2.414291 2.473310 14 C 3.359558 4.914062 2.964558 1.380167 1.915522 15 C 3.709538 3.696591 2.424019 2.484158 2.966559 16 C 3.605271 2.336933 3.596438 2.816347 3.211621 17 C 4.712520 1.342690 3.982211 4.138891 4.430666 18 C 5.632603 2.404963 3.561912 5.053051 5.374812 19 C 5.817913 3.570115 2.343115 4.847423 5.134549 20 C 5.124856 4.060546 1.354811 3.793060 4.076946 21 C 2.870447 4.867531 3.270155 2.402118 3.218930 22 C 1.744284 5.041841 4.697402 2.907094 3.875388 23 C 1.715803 6.063084 7.088765 4.511959 5.438604 24 C 2.544649 6.214492 6.694409 4.943121 5.918671 25 C 3.990984 7.241619 7.747599 6.396773 7.375026 26 C 4.709918 8.106975 9.081856 7.369678 8.334126 27 C 6.083627 9.195700 10.124794 8.699623 9.670743 28 C 6.771236 9.509539 10.016711 9.166795 10.146219 29 C 6.299688 8.790107 8.829676 8.412433 9.382622 30 C 4.983840 7.644954 7.617843 7.029073 7.998673 31 C 8.201456 10.770061 11.273609 10.593134 11.572494 32 H 7.344888 6.952158 5.484238 4.581054 3.628876 33 H 7.405179 7.244631 2.704371 4.915671 4.562568 34 H 3.021813 2.588137 4.470168 2.446276 2.848758 35 H 6.253529 2.678360 4.492657 6.023044 6.396039 36 H 3.736234 5.610196 3.080675 3.329115 4.064904 37 H 2.446171 6.671701 8.122822 5.281424 6.152208 38 H 4.436255 8.101638 9.417576 7.231724 8.163592 39 H 6.781619 9.948991 11.138484 9.495742 10.454190 40 H 7.123348 9.274836 8.971287 9.024797 9.977311 41 H 4.914167 7.233387 6.693625 6.572331 7.514823 42 H 5.277921 6.488178 2.223450 3.351338 3.508536 43 H 4.675483 6.978540 3.801550 2.605869 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206071 6.633503 6.149435 0.000000 10 N 15.709122 14.235893 13.659390 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439639 12 C 1.319465 2.198255 1.341084 7.206122 14.606434 13 C 3.609266 2.432315 1.453140 4.883699 12.305907 14 C 4.483620 2.897375 2.443700 3.775355 11.366885 15 C 4.979087 3.820508 3.322887 3.616146 10.990161 16 C 5.603395 4.325793 4.244952 4.047972 11.164872 17 C 6.213398 5.297473 5.185948 4.847243 11.416566 18 C 6.500177 5.970760 5.560333 5.113782 11.274220 19 C 5.738714 5.446325 4.776193 5.062185 11.470830 20 C 4.827306 4.349566 3.566901 4.539917 11.489802 21 C 5.803854 4.365340 3.776259 2.407746 9.942119 22 C 7.095666 5.406099 5.046495 1.298624 8.870133 23 C 9.185049 7.243855 7.167199 2.301982 7.770078 24 C 9.314519 7.569934 7.250276 1.377212 6.861947 25 C 10.647167 8.982329 8.575866 2.457462 5.387564 26 C 11.821606 10.041549 9.746364 3.742175 4.826968 27 C 13.057445 11.341242 10.977096 4.877124 3.506035 28 C 13.241719 11.693384 11.178225 5.071624 2.591407 29 C 12.212082 10.805453 10.180828 4.217510 3.507910 30 C 10.884259 9.434215 8.843450 2.833374 4.829400 31 C 14.601939 13.098165 12.545884 6.472141 1.157126 32 H 2.148866 2.100115 3.132334 8.599365 16.209136 33 H 2.146849 3.227252 2.130205 7.348900 14.522726 34 H 5.891909 4.292579 4.494130 4.143782 11.261436 35 H 7.545161 7.054348 6.641089 5.534024 11.012416 36 H 6.065609 4.910974 4.057119 2.556403 9.688547 37 H 10.036433 8.012957 8.054079 3.344586 7.738190 38 H 11.858624 9.955075 9.802370 4.101973 5.627790 39 H 13.965198 12.178649 11.883604 5.842836 3.485908 40 H 12.534150 11.280820 10.550550 4.846625 3.489213 41 H 10.109394 8.807058 8.109382 2.452040 5.647630 42 H 3.933078 3.308094 2.067046 4.951128 12.110985 43 H 4.152174 2.771938 2.082399 5.052835 12.335026 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610768 1.516144 0.000000 15 C 4.745277 4.148138 2.689211 1.559068 0.000000 16 C 5.149745 5.060931 3.900203 2.590422 1.483216 17 C 5.901270 5.761774 4.990850 3.821352 2.454761 18 C 6.482992 5.909516 5.304304 4.364449 2.818431 19 C 5.934568 4.986817 4.492689 3.866261 2.424448 20 C 4.979192 3.930336 3.169305 2.667260 1.473139 21 C 5.513116 4.808523 2.595698 1.470995 1.576550 22 C 6.628352 6.181033 3.869447 2.619281 2.688816 23 C 8.499574 8.397460 6.063955 4.791383 4.901576 24 C 8.811913 8.385904 6.018199 4.834594 4.749610 25 C 10.215440 9.658275 7.290317 6.184933 5.985380 26 C 11.294871 10.883316 8.485648 7.339874 7.199666 27 C 12.588265 12.073461 9.681056 8.584646 8.373832 28 C 12.909647 12.179281 9.843970 8.843318 8.524169 29 C 11.984768 11.104866 8.840697 7.917743 7.532786 30 C 10.620403 9.802176 7.516715 6.550368 6.205353 31 C 14.307135 13.514986 11.199283 10.235777 9.880966 32 H 1.080485 3.134299 4.463471 4.898275 5.531677 33 H 3.148315 1.079842 2.883102 4.049057 4.420962 34 H 5.199404 5.468756 4.173128 2.767750 2.221615 35 H 7.550255 6.961054 6.335664 5.358980 3.802493 36 H 5.990911 4.920182 2.755598 2.180561 2.208131 37 H 9.262749 9.314580 7.004138 5.731685 5.879485 38 H 11.217462 11.002328 8.604448 7.405430 7.370645 39 H 13.435950 13.014336 10.604759 9.483083 9.309710 40 H 12.417721 11.380655 9.210456 8.390036 7.932137 41 H 9.948835 8.986704 6.786616 5.913569 5.501613 42 H 4.146602 2.668468 1.085590 2.172690 2.892507 43 H 3.888871 3.185802 1.093172 2.118527 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734861 4.061693 3.635574 2.647831 22 C 3.126721 4.172561 4.688118 4.609438 3.885940 23 C 4.788982 5.656702 6.388790 6.668638 6.161767 24 C 4.881498 5.633271 6.062119 6.221286 5.788947 25 C 6.133658 6.713290 6.954221 7.133644 6.847721 26 C 7.192494 7.748786 8.099783 8.398692 8.144017 27 C 8.398766 8.854417 9.072001 9.367100 9.201450 28 C 8.691176 9.058973 9.053598 9.246750 9.154686 29 C 7.844366 8.197062 8.049726 8.119265 8.028327 30 C 6.538690 6.990813 6.940442 6.986043 6.796507 31 C 10.052853 10.349868 10.260966 10.456604 10.431972 32 H 5.707301 6.396454 7.105518 6.703260 5.843669 33 H 5.499230 6.099083 5.993735 4.899109 3.900040 34 H 1.081341 2.107253 3.397016 3.836312 3.427507 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387562 4.376969 3.700225 2.720746 37 H 5.620603 6.437061 7.257028 7.639033 7.172954 38 H 7.232890 7.853063 8.386812 8.761581 8.454649 39 H 9.252305 9.702816 9.991331 10.350638 10.192265 40 H 8.343518 8.616177 8.291281 8.269973 8.245953 41 H 5.999002 6.437081 6.243111 6.144108 5.941726 42 H 4.295638 5.226570 5.241827 4.225629 2.928671 43 H 4.685115 5.877657 6.282935 5.519404 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474535 0.000000 26 C 6.101421 4.727604 3.027534 2.508234 1.398955 27 C 7.280594 5.975324 4.409816 3.777440 2.419830 28 C 7.444231 6.306778 5.214923 4.270556 2.796158 29 C 6.472911 5.509849 4.953688 3.761357 2.419432 30 C 5.114791 4.125738 3.772327 2.483433 1.398198 31 C 8.819981 7.723162 6.625726 5.704825 4.230439 32 H 6.346468 7.349429 9.047314 9.483747 10.918719 33 H 5.014456 6.460414 8.787080 8.611530 9.788014 34 H 2.965863 3.099628 4.347834 4.738513 6.080141 35 H 4.882068 5.318200 6.780121 6.366881 7.077239 36 H 1.084846 2.122313 4.471731 3.899888 4.927736 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306639 4.853573 2.728390 2.737252 2.159563 39 H 8.227493 6.870790 5.070038 4.651818 3.402507 40 H 6.926177 6.141510 5.894716 4.628747 3.402129 41 H 4.449027 3.719557 4.034856 2.670156 2.141784 42 H 2.762321 4.151345 6.480843 6.206920 7.346630 43 H 3.051539 4.062906 6.029336 6.066406 7.330785 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717997 2.453081 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654646 12.787394 11.411865 33 H 11.073939 12.193850 12.177014 11.026314 9.779091 34 H 6.997199 8.275386 8.737848 8.029997 6.705533 35 H 8.162015 9.020618 8.931308 7.955929 6.972311 36 H 6.257569 7.314520 7.289789 6.190069 4.902479 37 H 2.915354 4.251228 5.292359 5.314230 4.314695 38 H 1.083926 2.129310 3.382717 3.865241 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624344 9.729944 9.737904 8.631942 7.368835 43 H 8.451806 9.652915 9.877431 8.943463 7.634772 31 32 33 34 35 31 C 0.000000 32 H 15.066867 0.000000 33 H 13.464022 4.163097 0.000000 34 H 10.130282 5.620926 6.059262 0.000000 35 H 10.053630 8.144792 6.989095 4.186854 0.000000 36 H 8.603511 6.919809 4.897445 3.974547 5.127152 37 H 6.632549 9.730289 9.760053 5.053165 7.592914 38 H 4.580538 11.775565 11.293650 6.877934 8.504049 39 H 2.671744 14.059966 13.175722 9.049462 9.917513 40 H 2.673083 13.269110 11.201478 8.647913 8.139950 41 H 4.596757 10.792088 8.889373 6.311671 6.322367 42 H 11.039092 5.196736 2.577366 4.781784 6.217927 43 H 11.230164 4.791357 3.556578 4.774094 7.295311 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621746 2.248042 0.000000 39 H 8.318580 4.700130 2.453234 0.000000 40 H 6.499400 6.335966 4.949131 4.294179 0.000000 41 H 4.083086 4.785249 4.287364 4.948671 2.478736 42 H 2.504248 7.485126 8.874448 10.706438 8.879134 43 H 3.185298 6.905722 8.515581 10.536079 9.359134 41 42 43 41 H 0.000000 42 H 6.531239 0.000000 43 H 6.981969 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185731 0.0636830 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3569434931 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000036 -0.000029 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1270 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1174 221. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000796 0.000000185 -0.000000330 2 9 0.000000297 0.000001389 -0.000000242 3 9 0.000000810 -0.000000209 0.000000378 4 8 -0.000000521 -0.000000055 0.000000148 5 1 -0.000000434 -0.000000165 -0.000000253 6 7 0.000000347 -0.000000518 0.000000220 7 7 -0.000000214 -0.000000376 0.000000108 8 7 0.000000093 -0.000000690 0.000000038 9 7 -0.000000173 -0.000000089 0.000000031 10 7 -0.000000067 -0.000000002 -0.000000187 11 6 0.000000085 -0.000000151 0.000000037 12 6 0.000000581 -0.000000684 0.000000341 13 6 0.000000103 -0.000000679 0.000000290 14 6 0.000000050 -0.000000491 -0.000000017 15 6 0.000000178 0.000000277 0.000000187 16 6 0.000000197 0.000000530 -0.000000102 17 6 0.000000590 0.000001119 -0.000000085 18 6 0.000000870 0.000000807 0.000000015 19 6 0.000001118 0.000000415 0.000000241 20 6 0.000000957 0.000000181 0.000000132 21 6 0.000000052 -0.000000207 0.000000016 22 6 -0.000000271 -0.000000161 -0.000000064 23 6 -0.000000848 0.000000184 -0.000000208 24 6 -0.000000474 0.000000064 -0.000000196 25 6 -0.000000404 0.000000042 -0.000000132 26 6 -0.000000740 0.000000161 -0.000000222 27 6 -0.000000641 0.000000043 -0.000000333 28 6 -0.000000226 0.000000078 -0.000000128 29 6 0.000000109 -0.000000106 -0.000000056 30 6 0.000000018 -0.000000056 -0.000000002 31 6 -0.000000247 0.000000093 0.000000271 32 1 -0.000000204 -0.000000147 -0.000000010 33 1 0.000000811 -0.000000844 0.000000383 34 1 -0.000000199 0.000000683 -0.000000197 35 1 0.000001140 0.000001182 0.000000057 36 1 0.000000312 -0.000000467 0.000000194 37 1 -0.000001159 0.000000306 -0.000000436 38 1 -0.000001044 0.000000279 -0.000000371 39 1 -0.000000929 0.000000250 -0.000000308 40 1 0.000000409 -0.000000163 0.000000171 41 1 0.000000250 -0.000000191 0.000000139 42 1 0.000000413 -0.000000863 0.000000302 43 1 -0.000000197 -0.000000954 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001389 RMS 0.000000461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000056 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= 1.91D-11 DEPred=-1.33D-11 R=-1.43D+00 Trust test=-1.43D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-4.34760570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 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0.00000 0.00000 2.09413 A7 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28237 A8 1.95571 -0.00000 0.00000 -0.00000 -0.00000 1.95571 A9 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A11 2.12562 -0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 0.00000 0.00000 0.00000 0.00000 1.92730 A13 2.21085 -0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 -0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 -0.00000 0.00000 0.00000 0.00000 1.96963 A22 2.01142 -0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 -0.00000 0.00000 -0.00000 -0.00000 2.00318 A24 2.12862 0.00000 0.00000 0.00000 0.00000 2.12862 A25 2.10606 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0.00000 -0.00000 -0.00000 3.14116 D97 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13840 -0.00000 0.00000 -0.00001 -0.00001 3.13840 D100 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D101 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D103 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D104 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D105 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D108 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D111 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D112 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.402007D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681385 5.296133 7.291146 2 9 0 -1.137534 7.904989 3.756136 3 9 0 3.818349 9.714343 3.895157 4 8 0 3.133405 5.687221 4.876699 5 1 0 3.391156 5.429056 3.965720 6 7 0 5.358897 7.366267 0.981251 7 7 0 4.540806 5.973096 2.545043 8 7 0 5.011682 7.104867 3.122680 9 7 0 2.004545 7.550157 8.468184 10 7 0 -0.402233 9.353916 15.460038 11 6 0 4.769147 6.181545 1.262314 12 6 0 5.489059 7.920802 2.171435 13 6 0 4.924410 7.275543 4.563121 14 6 0 3.515677 7.001729 5.052189 15 6 0 2.372608 8.051830 4.905974 16 6 0 1.032752 7.532426 4.538639 17 6 0 0.076638 8.366338 4.096372 18 6 0 0.271818 9.798978 4.214806 19 6 0 1.548632 10.216400 4.189282 20 6 0 2.585972 9.405628 4.365746 21 6 0 3.013392 7.630614 6.283465 22 6 0 2.262696 6.939593 7.351495 23 6 0 1.047654 5.495999 8.873050 24 6 0 1.313250 6.747720 9.348477 25 6 0 0.937737 7.291096 10.666804 26 6 0 0.270424 6.511213 11.617356 27 6 0 -0.076434 7.036788 12.849087 28 6 0 0.242490 8.363438 13.153812 29 6 0 0.909794 9.151766 12.213016 30 6 0 1.251880 8.616323 10.983100 31 6 0 -0.114381 8.912074 14.430060 32 1 0 4.500582 5.453291 0.510671 33 1 0 5.907930 8.892250 2.387985 34 1 0 0.829466 6.475466 4.642603 35 1 0 -0.577675 10.416212 4.500400 36 1 0 3.614103 8.436811 6.691000 37 1 0 0.524799 4.685882 9.358428 38 1 0 0.017813 5.479878 11.399566 39 1 0 -0.593153 6.425025 13.579423 40 1 0 1.156719 10.180278 12.449823 41 1 0 1.768651 9.220200 10.248023 42 1 0 5.254246 8.281128 4.805015 43 1 0 5.585841 6.551686 5.046407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220032 0.000000 3 F 5.968244 5.277676 0.000000 4 O 2.844445 4.941162 4.201224 0.000000 5 H 3.741584 5.165579 4.307105 0.981309 0.000000 6 N 7.591069 7.084760 4.046924 4.790253 4.065937 7 N 5.582120 6.119028 4.042485 2.738452 1.906828 8 N 5.633694 6.233323 2.971554 2.935001 2.478943 9 N 2.563294 5.674677 5.374584 4.200430 5.166618 10 N 9.356167 11.816149 12.316237 11.745316 12.724531 11 C 6.831182 6.639148 4.507387 3.997973 3.126260 12 C 6.899182 6.813462 2.996545 4.225689 3.718797 13 C 4.677328 6.147731 2.759944 2.414291 2.473312 14 C 3.359555 4.914062 2.964559 1.380167 1.915521 15 C 3.709542 3.696591 2.424019 2.484159 2.966557 16 C 3.605278 2.336933 3.596439 2.816347 3.211615 17 C 4.712532 1.342690 3.982211 4.138889 4.430657 18 C 5.632616 2.404962 3.561912 5.053051 5.374805 19 C 5.817922 3.570116 2.343114 4.847424 5.134544 20 C 5.124860 4.060547 1.354810 3.793060 4.076943 21 C 2.870447 4.867532 3.270153 2.402118 3.218929 22 C 1.744284 5.041841 4.697400 2.907092 3.875386 23 C 1.715803 6.063092 7.088765 4.511955 5.438600 24 C 2.544649 6.214491 6.694406 4.943118 5.918669 25 C 3.990984 7.241612 7.747596 6.396771 7.375024 26 C 4.709917 8.107019 9.081860 7.369673 8.334121 27 C 6.083627 9.195731 10.124796 8.699619 9.670739 28 C 6.771235 9.509519 10.016706 9.166795 10.146218 29 C 6.299688 8.790042 8.829664 8.412435 9.382624 30 C 4.983840 7.644888 7.617830 7.029076 7.998675 31 C 8.201456 10.770038 11.273605 10.593134 11.572494 32 H 7.344890 6.952138 5.484227 4.581059 3.628880 33 H 7.405183 7.244659 2.704396 4.915679 4.562577 34 H 3.021816 2.588136 4.470169 2.446276 2.848754 35 H 6.253545 2.678360 4.492657 6.023045 6.396032 36 H 3.736232 5.610198 3.080673 3.329114 4.064904 37 H 2.446171 6.671708 8.122821 5.281420 6.152205 38 H 4.436254 8.101729 9.417586 7.231715 8.163584 39 H 6.781618 9.949051 11.138490 9.495735 10.454184 40 H 7.123348 9.274736 8.971269 9.024802 9.977315 41 H 4.914167 7.233277 6.693605 6.572337 7.514827 42 H 5.277915 6.488180 2.223454 3.351337 3.508537 43 H 4.675473 6.978538 3.801553 2.605867 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633501 6.149436 0.000000 10 N 15.709126 14.235894 13.659396 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206127 14.606441 13 C 3.609266 2.432316 1.453140 4.883701 12.305915 14 C 4.483624 2.897371 2.443701 3.775355 11.366887 15 C 4.979094 3.820500 3.322889 3.616142 10.990151 16 C 5.603405 4.325780 4.244953 4.047965 11.164854 17 C 6.213403 5.297455 5.185947 4.847238 11.416546 18 C 6.500179 5.970740 5.560331 5.113782 11.274204 19 C 5.738715 5.446307 4.776191 5.062184 11.470819 20 C 4.827309 4.349553 3.566901 4.539915 11.489794 21 C 5.803856 4.365336 3.776259 2.407746 9.942120 22 C 7.095669 5.406097 5.046495 1.298624 8.870134 23 C 9.185053 7.243853 7.167198 2.301982 7.770077 24 C 9.314523 7.569932 7.250276 1.377211 6.861947 25 C 10.647170 8.982328 8.575868 2.457462 5.387564 26 C 11.821608 10.041543 9.746357 3.742174 4.826969 27 C 13.057446 11.341237 10.977092 4.877124 3.506037 28 C 13.241722 11.693384 11.178229 5.071625 2.591408 29 C 12.212087 10.805457 10.180840 4.217512 3.507909 30 C 10.884264 9.434219 8.843461 2.833376 4.829400 31 C 14.601943 13.098167 12.545889 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348908 14.522736 34 H 5.891924 4.292572 4.494134 4.143771 11.261415 35 H 7.545161 7.054329 6.641087 5.534026 11.012399 36 H 6.065608 4.910970 4.057118 2.556406 9.688553 37 H 10.036437 8.012955 8.054078 3.344586 7.738189 38 H 11.858622 9.955064 9.802355 4.101970 5.627792 39 H 13.965198 12.178641 11.883595 5.842835 3.485910 40 H 12.534157 11.280828 10.550568 4.846627 3.489212 41 H 10.109401 8.807067 8.109402 2.452044 5.647629 42 H 3.933076 3.308093 2.067045 4.951130 12.110993 43 H 4.152172 2.771946 2.082400 5.052839 12.335041 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610773 1.516144 0.000000 15 C 4.745274 4.148150 2.689213 1.559069 0.000000 16 C 5.149741 5.060945 3.900204 2.590422 1.483215 17 C 5.901258 5.761787 4.990850 3.821352 2.454761 18 C 6.482977 5.909528 5.304306 4.364451 2.818432 19 C 5.934553 4.986828 4.492691 3.866262 2.424448 20 C 4.979182 3.930347 3.169307 2.667262 1.473140 21 C 5.513115 4.808527 2.595698 1.470995 1.576550 22 C 6.628353 6.181037 3.869446 2.619280 2.688815 23 C 8.499575 8.397463 6.063951 4.791381 4.901577 24 C 8.811913 8.385907 6.018198 4.834593 4.749608 25 C 10.215440 9.658279 7.290318 6.184933 5.985376 26 C 11.294870 10.883314 8.485636 7.339870 7.199675 27 C 12.588264 12.073460 9.681047 8.584643 8.373837 28 C 12.909648 12.179287 9.843976 8.843319 8.524161 29 C 11.984770 11.104877 8.840716 7.917748 7.532765 30 C 10.620404 9.802187 7.516734 6.550373 6.205331 31 C 14.307136 13.514993 11.199291 10.235779 9.880958 32 H 1.080485 3.134299 4.463472 4.898274 5.531670 33 H 3.148314 1.079842 2.883101 4.049066 4.420982 34 H 5.199406 5.468773 4.173129 2.767750 2.221615 35 H 7.550239 6.961064 6.335667 5.358983 3.802494 36 H 5.990908 4.920182 2.755597 2.180561 2.208130 37 H 9.262752 9.314583 7.004134 5.731683 5.879486 38 H 11.217459 11.002320 8.604423 7.405422 7.370667 39 H 13.435948 13.014332 10.604743 9.483079 9.309723 40 H 12.417723 11.380670 9.210485 8.390044 7.932107 41 H 9.948838 8.986721 6.786650 5.913578 5.501576 42 H 4.146601 2.668467 1.085590 2.172690 2.892510 43 H 3.888875 3.185797 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450716 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061697 3.635577 2.647831 22 C 3.126719 4.172563 4.688123 4.609441 3.885941 23 C 4.788985 5.656710 6.388802 6.668646 6.161770 24 C 4.881495 5.633271 6.062124 6.221289 5.788947 25 C 6.133651 6.713286 6.954222 7.133644 6.847719 26 C 7.192514 7.748823 8.099825 8.398721 8.144032 27 C 8.398780 8.854443 9.072033 9.367123 9.201461 28 C 8.691162 9.058959 9.053589 9.246744 9.154680 29 C 7.844326 8.197009 8.049675 8.119228 8.028304 30 C 6.538649 6.990759 6.940389 6.986005 6.796483 31 C 10.052838 10.349851 10.260953 10.456596 10.431966 32 H 5.707291 6.396435 7.105494 6.703238 5.843654 33 H 5.499254 6.099110 5.993762 4.899135 3.900064 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387565 4.376975 3.700230 2.720747 37 H 5.620605 6.437068 7.257038 7.639040 7.172957 38 H 7.232937 7.853137 8.386890 8.761635 8.454678 39 H 9.252334 9.702864 9.991386 10.350677 10.192285 40 H 8.343459 8.616095 8.291197 8.269911 8.245917 41 H 5.998933 6.436987 6.243013 6.144035 5.941682 42 H 4.295640 5.226573 5.241832 4.225634 2.928676 43 H 4.685114 5.877657 6.282937 5.519406 4.196128 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540080 1.474534 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280594 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472913 5.509850 4.953687 3.761356 2.419432 30 C 5.114794 4.125739 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625726 5.704826 4.230439 32 H 6.346465 7.349428 9.047315 9.483746 10.918718 33 H 5.014464 6.460421 8.787086 8.611536 9.788021 34 H 2.965860 3.099622 4.347832 4.738504 6.080129 35 H 4.882074 5.318208 6.780137 6.366890 7.077243 36 H 1.084846 2.122314 4.471730 3.899890 4.927739 37 H 4.931525 3.482424 1.079472 2.207471 2.944402 38 H 6.306635 4.853570 2.728391 2.737251 2.159563 39 H 8.227491 6.870789 5.070038 4.651817 3.402507 40 H 6.926181 6.141512 5.894715 4.628747 3.402129 41 H 4.449032 3.719560 4.034856 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206919 7.346631 43 H 3.051539 4.062905 6.029329 6.066405 7.330788 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254925 13.654644 12.787391 11.411862 33 H 11.073938 12.193851 12.177023 11.026331 9.779107 34 H 6.997213 8.275392 8.737829 8.029956 6.705491 35 H 8.162069 9.020661 8.931299 7.955869 6.972250 36 H 6.257564 7.314517 7.289794 6.190082 4.902493 37 H 2.915355 4.251228 5.292358 5.314228 4.314693 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624331 9.729935 9.737910 8.631962 7.368855 43 H 8.451785 9.652901 9.877442 8.943496 7.634806 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464033 4.163096 0.000000 34 H 10.130262 5.620924 6.059286 0.000000 35 H 10.053617 8.144766 6.989123 4.186854 0.000000 36 H 8.603517 6.919805 4.897449 3.974545 5.127160 37 H 6.632548 9.730292 9.760058 5.053162 7.592929 38 H 4.580538 11.775566 11.293643 6.877974 8.504146 39 H 2.671745 14.059967 13.175719 9.049483 9.917585 40 H 2.673083 13.269105 11.201500 8.647856 8.139847 41 H 4.596757 10.792084 8.889398 6.311606 6.322252 42 H 11.039100 5.196735 2.577364 4.781785 6.217932 43 H 11.230178 4.791362 3.556570 4.774093 7.295315 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621733 2.248045 0.000000 39 H 8.318573 4.700131 2.453234 0.000000 40 H 6.499419 6.335963 4.949131 4.294179 0.000000 41 H 4.083112 4.785247 4.287364 4.948671 2.478736 42 H 2.504246 7.485122 8.874421 10.706420 8.879166 43 H 3.185299 6.905715 8.515535 10.536051 9.359186 41 42 43 41 H 0.000000 42 H 6.531276 0.000000 43 H 6.982028 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185735 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3569906372 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2665. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3062 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2665. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1189 250. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000805 0.000000032 -0.000000159 2 9 0.000000473 0.000001463 -0.000000223 3 9 0.000001201 -0.000000331 0.000000285 4 8 -0.000000386 -0.000000195 -0.000000441 5 1 -0.000000561 -0.000000081 0.000000042 6 7 0.000000454 -0.000000499 0.000000344 7 7 -0.000000207 -0.000000412 -0.000000066 8 7 0.000000229 -0.000000384 0.000000482 9 7 -0.000000087 -0.000000105 -0.000000044 10 7 -0.000000162 0.000000078 0.000000201 11 6 -0.000000117 -0.000000472 0.000000032 12 6 0.000000415 -0.000000628 0.000000123 13 6 0.000000054 -0.000000708 0.000000070 14 6 -0.000000150 -0.000000049 0.000000126 15 6 0.000000517 -0.000000034 -0.000000029 16 6 0.000000194 0.000000685 -0.000000068 17 6 0.000000269 0.000000749 -0.000000135 18 6 0.000001137 0.000001113 0.000000120 19 6 0.000001075 0.000000431 0.000000177 20 6 0.000000535 0.000000074 0.000000278 21 6 0.000000051 -0.000000197 0.000000055 22 6 -0.000000225 0.000000019 -0.000000039 23 6 -0.000000884 0.000000182 -0.000000403 24 6 -0.000000497 0.000000010 -0.000000080 25 6 -0.000000401 0.000000028 -0.000000136 26 6 -0.000000714 0.000000181 -0.000000317 27 6 -0.000000677 0.000000286 -0.000000110 28 6 -0.000000278 -0.000000008 -0.000000009 29 6 0.000000060 -0.000000067 0.000000146 30 6 -0.000000004 -0.000000138 0.000000045 31 6 -0.000000059 -0.000000064 -0.000000475 32 1 -0.000000194 -0.000000170 -0.000000008 33 1 0.000000800 -0.000000763 0.000000513 34 1 -0.000000189 0.000000642 -0.000000238 35 1 0.000001129 0.000001105 0.000000056 36 1 0.000000285 -0.000000457 0.000000224 37 1 -0.000001180 0.000000323 -0.000000387 38 1 -0.000001080 0.000000279 -0.000000381 39 1 -0.000000917 0.000000287 -0.000000357 40 1 0.000000413 -0.000000241 0.000000168 41 1 0.000000287 -0.000000193 0.000000106 42 1 0.000000379 -0.000000785 0.000000334 43 1 -0.000000186 -0.000000987 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001463 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000066 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= -3.41D-11 DEPred=-2.40D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.00147891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R20 2.06580 0.00000 0.00000 0.00000 0.00000 2.06580 R21 2.94621 -0.00000 0.00000 -0.00000 -0.00000 2.94621 R22 2.77978 0.00000 0.00000 0.00000 0.00000 2.77978 R23 2.80287 -0.00000 0.00000 0.00000 0.00000 2.80287 R24 2.78383 -0.00000 0.00000 -0.00000 -0.00000 2.78383 R25 2.97925 0.00000 0.00000 0.00000 0.00000 2.97925 R26 2.53897 0.00000 0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74146 0.00000 0.00000 0.00000 0.00000 2.74146 R29 2.53896 -0.00000 0.00000 -0.00000 -0.00000 2.53896 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51026 -0.00000 0.00000 -0.00000 -0.00000 2.51025 R32 2.79126 0.00000 0.00000 0.00000 0.00000 2.79126 R33 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R34 2.57958 -0.00000 0.00000 -0.00000 -0.00000 2.57958 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78647 0.00000 0.00000 0.00000 0.00000 2.78647 R37 2.64364 -0.00000 0.00000 -0.00000 -0.00000 2.64364 R38 2.64221 -0.00000 0.00000 0.00000 0.00000 2.64221 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R41 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R44 2.71040 -0.00000 0.00000 -0.00000 -0.00000 2.71040 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R47 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A1 1.55224 0.00000 0.00000 0.00000 0.00000 1.55224 A2 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A3 1.79634 0.00000 0.00000 0.00000 0.00000 1.79634 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.90655 -0.00000 0.00000 -0.00000 -0.00000 1.90655 A6 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A7 2.28237 0.00000 0.00000 0.00000 0.00000 2.28238 A8 1.95571 0.00000 0.00000 0.00000 0.00000 1.95571 A9 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A10 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A11 2.12562 0.00000 0.00000 0.00000 0.00000 2.12562 A12 1.92730 -0.00000 0.00000 0.00000 0.00000 1.92730 A13 2.21085 0.00000 0.00000 0.00000 0.00000 2.21085 A14 2.14501 -0.00000 0.00000 -0.00000 -0.00000 2.14501 A15 1.93301 -0.00000 0.00000 -0.00000 -0.00000 1.93301 A16 1.88749 0.00000 0.00000 0.00000 0.00000 1.88749 A17 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A18 1.95813 0.00000 0.00000 -0.00000 -0.00000 1.95813 A19 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A20 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A21 1.96963 0.00000 0.00000 -0.00000 -0.00000 1.96963 A22 2.01142 0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 0.00000 0.00000 0.00000 0.00000 2.00318 A24 2.12862 -0.00000 0.00000 -0.00000 -0.00000 2.12862 A25 2.10606 -0.00000 0.00000 -0.00000 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2.10026 A63 2.07369 -0.00000 0.00000 -0.00000 -0.00000 2.07369 A64 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A65 2.10028 0.00000 0.00000 -0.00000 -0.00000 2.10028 A66 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A67 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A68 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A69 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A70 2.09215 -0.00000 0.00000 -0.00000 -0.00000 2.09215 A71 2.09106 0.00000 0.00000 -0.00000 -0.00000 2.09106 A72 2.09997 0.00000 0.00000 0.00000 0.00000 2.09997 A73 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A74 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A75 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A76 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14094 A77 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.01125 0.00000 0.00000 0.00000 0.00000 0.01125 D2 3.12924 0.00000 0.00000 0.00000 0.00000 3.12924 D3 -0.01016 -0.00000 0.00000 -0.00000 -0.00000 -0.01016 D4 3.13616 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.19970 D60 -2.55695 0.00000 0.00000 0.00000 0.00000 -2.55695 D61 2.31914 0.00000 0.00000 -0.00000 -0.00000 2.31914 D62 -0.03811 0.00000 0.00000 -0.00000 -0.00000 -0.03811 D63 3.13673 -0.00000 0.00000 -0.00000 -0.00000 3.13673 D64 -0.20039 0.00000 0.00000 0.00000 0.00000 -0.20039 D65 -0.01837 0.00000 0.00000 0.00000 0.00000 -0.01837 D66 2.92769 0.00000 0.00000 0.00000 0.00000 2.92770 D67 -2.83343 0.00000 0.00000 0.00000 0.00000 -2.83342 D68 0.50560 0.00000 0.00000 0.00000 0.00000 0.50560 D69 0.49955 0.00000 0.00000 0.00000 0.00000 0.49955 D70 -2.44461 -0.00000 0.00000 0.00000 0.00000 -2.44461 D71 -0.27234 -0.00000 0.00000 -0.00000 -0.00000 -0.27234 D72 2.65769 -0.00000 0.00000 -0.00000 -0.00000 2.65769 D73 2.73577 -0.00000 0.00000 -0.00000 -0.00000 2.73577 D74 -0.24569 0.00000 0.00000 0.00000 0.00000 -0.24569 D75 -0.11880 0.00000 0.00000 -0.00000 -0.00000 -0.11881 D76 2.99784 0.00000 0.00000 -0.00000 -0.00000 2.99784 D77 1.21496 -0.00000 0.00000 -0.00000 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0.00000 -0.00092 D96 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D97 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D98 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D101 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D103 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D104 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D105 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D112 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.303337D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681385 5.296133 7.291146 2 9 0 -1.137535 7.904983 3.756135 3 9 0 3.818345 9.714343 3.895152 4 8 0 3.133409 5.687222 4.876699 5 1 0 3.391164 5.429057 3.965720 6 7 0 5.358893 7.366267 0.981251 7 7 0 4.540816 5.973093 2.545048 8 7 0 5.011683 7.104871 3.122681 9 7 0 2.004545 7.550157 8.468184 10 7 0 -0.402228 9.353915 15.460040 11 6 0 4.769154 6.181541 1.262318 12 6 0 5.489051 7.920807 2.171433 13 6 0 4.924410 7.275549 4.563121 14 6 0 3.515677 7.001731 5.052189 15 6 0 2.372607 8.051829 4.905973 16 6 0 1.032752 7.532423 4.538637 17 6 0 0.076636 8.366333 4.096372 18 6 0 0.271814 9.798973 4.214806 19 6 0 1.548627 10.216397 4.189281 20 6 0 2.585969 9.405627 4.365744 21 6 0 3.013391 7.630615 6.283465 22 6 0 2.262696 6.939593 7.351495 23 6 0 1.047654 5.496000 8.873050 24 6 0 1.313250 6.747720 9.348477 25 6 0 0.937737 7.291096 10.666804 26 6 0 0.270409 6.511218 11.617350 27 6 0 -0.076448 7.036794 12.849081 28 6 0 0.242492 8.363438 13.153813 29 6 0 0.909811 9.151761 12.213023 30 6 0 1.251896 8.616318 10.983106 31 6 0 -0.114377 8.912074 14.430060 32 1 0 4.500595 5.453283 0.510677 33 1 0 5.907913 8.892260 2.387979 34 1 0 0.829469 6.475462 4.642600 35 1 0 -0.577680 10.416206 4.500403 36 1 0 3.614100 8.436814 6.691000 37 1 0 0.524799 4.685882 9.358429 38 1 0 0.017784 5.479889 11.399554 39 1 0 -0.593179 6.425035 13.579412 40 1 0 1.156749 10.180269 12.449835 41 1 0 1.768678 9.220191 10.248034 42 1 0 5.254243 8.281136 4.805014 43 1 0 5.585844 6.551695 5.046408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220030 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844448 4.941163 4.201223 0.000000 5 H 3.741587 5.165583 4.307103 0.981309 0.000000 6 N 7.591067 7.084757 4.046921 4.790249 4.065932 7 N 5.582121 6.119036 4.042486 2.738451 1.906826 8 N 5.633695 6.233324 2.971550 2.934999 2.478941 9 N 2.563294 5.674678 5.374587 4.200432 5.166619 10 N 9.356167 11.816153 12.316240 11.745317 12.724532 11 C 6.831181 6.639153 4.507388 3.997970 3.126256 12 C 6.899182 6.813456 2.996538 4.225685 3.718793 13 C 4.677331 6.147731 2.759942 2.414291 2.473311 14 C 3.359557 4.914062 2.964558 1.380167 1.915521 15 C 3.709542 3.696591 2.424019 2.484158 2.966557 16 C 3.605277 2.336933 3.596439 2.816347 3.211617 17 C 4.712529 1.342690 3.982211 4.138890 4.430661 18 C 5.632613 2.404963 3.561912 5.053051 5.374807 19 C 5.817920 3.570115 2.343115 4.847423 5.134544 20 C 5.124860 4.060547 1.354810 3.793059 4.076943 21 C 2.870447 4.867531 3.270154 2.402118 3.218930 22 C 1.744284 5.041841 4.697402 2.907094 3.875388 23 C 1.715803 6.063090 7.088766 4.511958 5.438603 24 C 2.544649 6.214490 6.694409 4.943121 5.918671 25 C 3.990984 7.241612 7.747599 6.396773 7.375026 26 C 4.709918 8.107008 9.081861 7.369676 8.334124 27 C 6.083627 9.195723 10.124797 8.699621 9.670742 28 C 6.771235 9.509521 10.016709 9.166796 10.146219 29 C 6.299688 8.790053 8.829669 8.412436 9.382625 30 C 4.983840 7.644900 7.617835 7.029076 7.998675 31 C 8.201456 10.770040 11.273608 10.593135 11.572495 32 H 7.344889 6.952146 5.484229 4.581055 3.628877 33 H 7.405182 7.244647 2.704383 4.915675 4.562573 34 H 3.021817 2.588137 4.470168 2.446276 2.848756 35 H 6.253541 2.678360 4.492657 6.023045 6.396034 36 H 3.736233 5.610197 3.080675 3.329115 4.064904 37 H 2.446171 6.671705 8.122823 5.281423 6.152208 38 H 4.436254 8.101709 9.417586 7.231719 8.163588 39 H 6.781618 9.949037 11.138491 9.495739 10.454187 40 H 7.123348 9.274754 8.971275 9.024802 9.977315 41 H 4.914167 7.233298 6.693611 6.572337 7.514827 42 H 5.277917 6.488179 2.223451 3.351338 3.508537 43 H 4.675477 6.978539 3.801550 2.605868 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206073 6.633501 6.149435 0.000000 10 N 15.709125 14.235894 13.659394 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439639 12 C 1.319465 2.198255 1.341084 7.206125 14.606439 13 C 3.609266 2.432315 1.453140 4.883701 12.305914 14 C 4.483623 2.897372 2.443700 3.775356 11.366886 15 C 4.979090 3.820502 3.322887 3.616143 10.990153 16 C 5.603401 4.325785 4.244952 4.047967 11.164857 17 C 6.213401 5.297462 5.185947 4.847238 11.416549 18 C 6.500178 5.970748 5.560331 5.113781 11.274205 19 C 5.738713 5.446313 4.776189 5.062184 11.470820 20 C 4.827306 4.349557 3.566899 4.539916 11.489796 21 C 5.803855 4.365337 3.776259 2.407746 9.942120 22 C 7.095668 5.406098 5.046495 1.298624 8.870133 23 C 9.185052 7.243853 7.167198 2.301982 7.770077 24 C 9.314521 7.569933 7.250276 1.377212 6.861947 25 C 10.647169 8.982329 8.575867 2.457462 5.387564 26 C 11.821607 10.041545 9.746359 3.742175 4.826969 27 C 13.057446 11.341239 10.977093 4.877124 3.506036 28 C 13.241721 11.693384 11.178228 5.071624 2.591407 29 C 12.212086 10.805456 10.180837 4.217511 3.507910 30 C 10.884262 9.434218 8.843458 2.833375 4.829401 31 C 14.601941 13.098166 12.545888 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130205 7.348905 14.522733 34 H 5.891918 4.292575 4.494132 4.143774 11.261420 35 H 7.545161 7.054336 6.641086 5.534023 11.012398 36 H 6.065609 4.910971 4.057118 2.556405 9.688551 37 H 10.036436 8.012956 8.054079 3.344586 7.738189 38 H 11.858622 9.955067 9.802358 4.101971 5.627791 39 H 13.965198 12.178644 11.883597 5.842836 3.485909 40 H 12.534155 11.280826 10.550563 4.846626 3.489213 41 H 10.109399 8.807065 8.109397 2.452043 5.647630 42 H 3.933077 3.308094 2.067046 4.951129 12.110991 43 H 4.152173 2.771943 2.082400 5.052838 12.335038 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540739 0.000000 14 C 4.075174 3.610771 1.516144 0.000000 15 C 4.745275 4.148144 2.689211 1.559068 0.000000 16 C 5.149743 5.060939 3.900203 2.590422 1.483216 17 C 5.901263 5.761782 4.990850 3.821352 2.454761 18 C 6.482983 5.909522 5.304304 4.364450 2.818431 19 C 5.934557 4.986822 4.492689 3.866261 2.424448 20 C 4.979184 3.930341 3.169305 2.667261 1.473139 21 C 5.513115 4.808525 2.595698 1.470995 1.576550 22 C 6.628352 6.181035 3.869447 2.619281 2.688815 23 C 8.499575 8.397463 6.063953 4.791382 4.901577 24 C 8.811913 8.385906 6.018199 4.834594 4.749609 25 C 10.215440 9.658278 7.290318 6.184933 5.985377 26 C 11.294870 10.883314 8.485639 7.339871 7.199674 27 C 12.588265 12.073460 9.681049 8.584644 8.373836 28 C 12.909647 12.179285 9.843975 8.843319 8.524163 29 C 11.984769 11.104874 8.840711 7.917747 7.532769 30 C 10.620404 9.802184 7.516730 6.550372 6.205336 31 C 14.307136 13.514991 11.199289 10.235779 9.880959 32 H 1.080485 3.134299 4.463472 4.898274 5.531672 33 H 3.148315 1.079842 2.883101 4.049062 4.420973 34 H 5.199405 5.468766 4.173129 2.767750 2.221615 35 H 7.550245 6.961059 6.335665 5.358981 3.802494 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262751 9.314583 7.004137 5.731685 5.879486 38 H 11.217460 11.002322 8.604429 7.405424 7.370663 39 H 13.435949 13.014333 10.604747 9.483080 9.309721 40 H 12.417722 11.380666 9.210479 8.390042 7.932113 41 H 9.948837 8.986716 6.786642 5.913575 5.501583 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185800 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635575 2.647831 22 C 3.126720 4.172562 4.688121 4.609440 3.885941 23 C 4.788984 5.656708 6.388798 6.668644 6.161770 24 C 4.881495 5.633270 6.062121 6.221288 5.788948 25 C 6.133652 6.713286 6.954219 7.133643 6.847720 26 C 7.192510 7.748814 8.099814 8.398714 8.144029 27 C 8.398777 8.854436 9.072024 9.367117 9.201459 28 C 8.691165 9.058960 9.053588 9.246744 9.154682 29 C 7.844334 8.197018 8.049683 8.119235 8.028309 30 C 6.538657 6.990768 6.940398 6.986012 6.796488 31 C 10.052840 10.349852 10.260953 10.456596 10.431967 32 H 5.707295 6.396443 7.105504 6.703246 5.843659 33 H 5.499244 6.099098 5.993750 4.899122 3.900052 34 H 1.081341 2.107253 3.397015 3.836311 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376972 3.700228 2.720747 37 H 5.620605 6.437065 7.257035 7.639038 7.172957 38 H 7.232928 7.853120 8.386872 8.761623 8.454673 39 H 9.252328 9.702853 9.991372 10.350668 10.192281 40 H 8.343471 8.616110 8.291211 8.269922 8.245924 41 H 5.998947 6.437005 6.243030 6.144049 5.941691 42 H 4.295639 5.226571 5.241829 4.225630 2.928673 43 H 4.685115 5.877657 6.282936 5.519404 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540080 1.474534 0.000000 26 C 6.101421 4.727603 3.027534 2.508233 1.398955 27 C 7.280594 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214923 4.270556 2.796158 29 C 6.472913 5.509849 4.953687 3.761356 2.419432 30 C 5.114793 4.125739 3.772326 2.483433 1.398198 31 C 8.819982 7.723163 6.625726 5.704826 4.230439 32 H 6.346466 7.349428 9.047315 9.483746 10.918718 33 H 5.014460 6.460418 8.787084 8.611534 9.788018 34 H 2.965861 3.099624 4.347833 4.738507 6.080132 35 H 4.882071 5.318204 6.780131 6.366885 7.077238 36 H 1.084846 2.122313 4.471730 3.899889 4.927738 37 H 4.931526 3.482425 1.079472 2.207471 2.944402 38 H 6.306636 4.853571 2.728391 2.737252 2.159563 39 H 8.227492 6.870789 5.070038 4.651818 3.402507 40 H 6.926180 6.141511 5.894715 4.628747 3.402129 41 H 4.449030 3.719559 4.034855 2.670156 2.141784 42 H 2.762320 4.151344 6.480841 6.206920 7.346631 43 H 3.051539 4.062906 6.029332 6.066406 7.330788 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654644 12.787391 11.411863 33 H 11.073938 12.193850 12.177020 11.026326 9.779103 34 H 6.997211 8.275392 8.737834 8.029965 6.705500 35 H 8.162054 9.020648 8.931296 7.955876 6.972259 36 H 6.257564 7.314517 7.289792 6.190079 4.902490 37 H 2.915354 4.251228 5.292358 5.314228 4.314693 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624334 9.729937 9.737909 8.631957 7.368851 43 H 8.451791 9.652905 9.877440 8.943489 7.634799 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464029 4.163097 0.000000 34 H 10.130267 5.620926 6.059276 0.000000 35 H 10.053615 8.144776 6.989110 4.186854 0.000000 36 H 8.603515 6.919806 4.897448 3.974545 5.127155 37 H 6.632548 9.730291 9.760056 5.053163 7.592923 38 H 4.580538 11.775566 11.293644 6.877967 8.504122 39 H 2.671744 14.059967 13.175719 9.049480 9.917565 40 H 2.673083 13.269106 11.201494 8.647868 8.139863 41 H 4.596757 10.792084 8.889391 6.311620 6.322272 42 H 11.039098 5.196736 2.577365 4.781785 6.217928 43 H 11.230175 4.791360 3.556573 4.774094 7.295312 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621736 2.248045 0.000000 39 H 8.318574 4.700131 2.453234 0.000000 40 H 6.499414 6.335963 4.949131 4.294179 0.000000 41 H 4.083106 4.785247 4.287364 4.948671 2.478736 42 H 2.504246 7.485124 8.874427 10.706425 8.879158 43 H 3.185299 6.905719 8.515547 10.536058 9.359175 41 42 43 41 H 0.000000 42 H 6.531268 0.000000 43 H 6.982015 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185735 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3570550493 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000007 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 623. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2774 156. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 623. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2347 1827. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000783 0.000000177 -0.000000306 2 9 0.000000316 0.000001388 -0.000000233 3 9 0.000000869 -0.000000224 0.000000363 4 8 -0.000000508 -0.000000118 -0.000000030 5 1 -0.000000469 -0.000000110 -0.000000107 6 7 0.000000453 -0.000000430 0.000000110 7 7 -0.000000198 -0.000000255 0.000000061 8 7 0.000000153 -0.000000676 -0.000000011 9 7 -0.000000157 -0.000000119 -0.000000064 10 7 -0.000000066 -0.000000021 -0.000000189 11 6 -0.000000050 -0.000000381 0.000000187 12 6 0.000000504 -0.000000672 0.000000517 13 6 0.000000100 -0.000000695 0.000000187 14 6 -0.000000006 -0.000000297 0.000000044 15 6 0.000000225 0.000000125 0.000000020 16 6 0.000000094 0.000000635 -0.000000137 17 6 0.000000662 0.000001076 -0.000000055 18 6 0.000000795 0.000000680 0.000000057 19 6 0.000001105 0.000000673 0.000000185 20 6 0.000000969 -0.000000007 0.000000256 21 6 0.000000061 -0.000000286 0.000000171 22 6 -0.000000251 -0.000000076 -0.000000064 23 6 -0.000000855 0.000000183 -0.000000281 24 6 -0.000000452 0.000000075 -0.000000153 25 6 -0.000000402 0.000000061 -0.000000114 26 6 -0.000000722 0.000000163 -0.000000256 27 6 -0.000000658 0.000000054 -0.000000278 28 6 -0.000000227 0.000000012 -0.000000147 29 6 0.000000120 -0.000000042 -0.000000046 30 6 -0.000000001 -0.000000098 -0.000000008 31 6 -0.000000253 0.000000141 0.000000274 32 1 -0.000000210 -0.000000155 -0.000000058 33 1 0.000000823 -0.000000839 0.000000395 34 1 -0.000000173 0.000000698 -0.000000208 35 1 0.000001171 0.000001168 0.000000036 36 1 0.000000305 -0.000000471 0.000000176 37 1 -0.000001170 0.000000293 -0.000000421 38 1 -0.000001030 0.000000267 -0.000000359 39 1 -0.000000903 0.000000254 -0.000000304 40 1 0.000000383 -0.000000171 0.000000167 41 1 0.000000237 -0.000000181 0.000000124 42 1 0.000000409 -0.000000851 0.000000322 43 1 -0.000000211 -0.000000947 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001388 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000059 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= -5.46D-12 DEPred=-3.30D-12 R= 1.65D+00 Trust test= 1.65D+00 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-8.41713401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 -0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R17 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R20 2.06580 -0.00000 0.00000 0.00000 0.00000 2.06580 R21 2.94621 0.00000 0.00000 0.00000 0.00000 2.94622 R22 2.77978 -0.00000 0.00000 -0.00000 -0.00000 2.77978 R23 2.80287 -0.00000 0.00000 -0.00000 -0.00000 2.80287 R24 2.78383 0.00000 0.00000 0.00000 0.00000 2.78383 R25 2.97925 -0.00000 0.00000 -0.00000 -0.00000 2.97925 R26 2.53897 -0.00000 0.00000 0.00000 0.00000 2.53897 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74146 -0.00000 0.00000 -0.00000 -0.00000 2.74146 R29 2.53896 0.00000 0.00000 0.00000 0.00000 2.53896 R30 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51025 0.00000 0.00000 0.00000 0.00000 2.51026 R32 2.79126 -0.00000 0.00000 0.00000 0.00000 2.79126 R33 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R34 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78647 -0.00000 0.00000 -0.00000 -0.00000 2.78647 R37 2.64364 0.00000 0.00000 0.00000 0.00000 2.64364 R38 2.64221 -0.00000 0.00000 -0.00000 -0.00000 2.64221 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R41 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R44 2.71040 0.00000 0.00000 0.00000 0.00000 2.71040 R45 2.61604 0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R47 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A1 1.55224 -0.00000 0.00000 -0.00000 -0.00000 1.55224 A2 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A3 1.79634 -0.00000 0.00000 -0.00000 -0.00000 1.79634 A4 1.79499 0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.90655 0.00000 0.00000 0.00000 0.00000 1.90655 A6 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A7 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28237 A8 1.95571 -0.00000 0.00000 -0.00000 -0.00000 1.95571 A9 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A11 2.12562 0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 0.00000 0.00000 -0.00000 -0.00000 1.92730 A13 2.21085 -0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 -0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A22 2.01142 0.00000 0.00000 -0.00000 -0.00000 2.01142 A23 2.00318 -0.00000 0.00000 -0.00000 -0.00000 2.00318 A24 2.12862 0.00000 0.00000 0.00000 0.00000 2.12862 A25 2.10606 0.00000 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-0.00001 -0.00001 3.14116 D97 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D98 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D99 3.13840 -0.00000 0.00000 -0.00001 -0.00001 3.13839 D100 -0.00201 -0.00000 0.00000 -0.00001 -0.00001 -0.00201 D101 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D102 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D103 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D104 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D105 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00046 D106 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D108 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000430 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-6.015742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681379 5.296128 7.291145 2 9 0 -1.137524 7.905049 3.756146 3 9 0 3.818385 9.714333 3.895175 4 8 0 3.133382 5.687215 4.876691 5 1 0 3.391121 5.429056 3.965706 6 7 0 5.358900 7.366260 0.981250 7 7 0 4.540766 5.973097 2.545026 8 7 0 5.011676 7.104848 3.122676 9 7 0 2.004549 7.550149 8.468185 10 7 0 -0.402267 9.353925 15.460023 11 6 0 4.769114 6.181554 1.262299 12 6 0 5.489080 7.920778 2.171440 13 6 0 4.924411 7.275512 4.563119 14 6 0 3.515674 7.001716 5.052188 15 6 0 2.372620 8.051836 4.905983 16 6 0 1.032757 7.532453 4.538647 17 6 0 0.076655 8.366380 4.096382 18 6 0 0.271855 9.799016 4.214819 19 6 0 1.548675 10.216421 4.189299 20 6 0 2.586004 9.405633 4.365761 21 6 0 3.013402 7.630601 6.283469 22 6 0 2.262698 6.939585 7.351496 23 6 0 1.047649 5.495995 8.873049 24 6 0 1.313251 6.747714 9.348478 25 6 0 0.937736 7.291091 10.666803 26 6 0 0.270524 6.511174 11.617399 27 6 0 -0.076343 7.036753 12.849125 28 6 0 0.242473 8.363439 13.153804 29 6 0 0.909679 9.151801 12.212967 30 6 0 1.251775 8.616354 10.983054 31 6 0 -0.114408 8.912079 14.430048 32 1 0 4.500526 5.453317 0.510649 33 1 0 5.907981 8.892211 2.387999 34 1 0 0.829455 6.475496 4.642610 35 1 0 -0.577630 10.416262 4.500413 36 1 0 3.614126 8.436787 6.691007 37 1 0 0.524782 4.685883 9.358424 38 1 0 0.018006 5.479809 11.399647 39 1 0 -0.592983 6.424962 13.579495 40 1 0 1.156521 10.180340 12.449738 41 1 0 1.768472 9.220256 10.247946 42 1 0 5.254264 8.281089 4.805020 43 1 0 5.585831 6.551640 5.046396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220048 0.000000 3 F 5.968245 5.277677 0.000000 4 O 2.844442 4.941159 4.201224 0.000000 5 H 3.741582 5.165567 4.307102 0.981310 0.000000 6 N 7.591073 7.084764 4.046924 4.790260 4.065944 7 N 5.582116 6.119005 4.042472 2.738451 1.906829 8 N 5.633692 6.233319 2.971550 2.935003 2.478947 9 N 2.563294 5.674670 5.374580 4.200431 5.166617 10 N 9.356167 11.816115 12.316229 11.745318 12.724531 11 C 6.831183 6.639132 4.507377 3.997976 3.126264 12 C 6.899185 6.813473 2.996552 4.225695 3.718804 13 C 4.677323 6.147730 2.759944 2.414290 2.473313 14 C 3.359553 4.914061 2.964558 1.380167 1.915520 15 C 3.709547 3.696591 2.424019 2.484160 2.966553 16 C 3.605289 2.336933 3.596440 2.816346 3.211607 17 C 4.712547 1.342690 3.982212 4.138888 4.430647 18 C 5.632632 2.404962 3.561912 5.053050 5.374795 19 C 5.817934 3.570116 2.343114 4.847423 5.134537 20 C 5.124866 4.060547 1.354810 3.793060 4.076938 21 C 2.870447 4.867532 3.270150 2.402118 3.218928 22 C 1.744283 5.041842 4.697398 2.907092 3.875385 23 C 1.715803 6.063103 7.088764 4.511954 5.438599 24 C 2.544649 6.214491 6.694403 4.943118 5.918668 25 C 3.990984 7.241604 7.747592 6.396771 7.375023 26 C 4.709917 8.107082 9.081865 7.369668 8.334117 27 C 6.083626 9.195777 10.124800 8.699615 9.670736 28 C 6.771235 9.509495 10.016700 9.166795 10.146218 29 C 6.299688 8.789952 8.829647 8.412440 9.382627 30 C 4.983840 7.644796 7.617813 7.029081 7.998678 31 C 8.201456 10.770007 11.273598 10.593135 11.572494 32 H 7.344892 6.952112 5.484214 4.581061 3.628883 33 H 7.405188 7.244684 2.704417 4.915687 4.562585 34 H 3.021824 2.588136 4.470171 2.446275 2.848749 35 H 6.253565 2.678359 4.492656 6.023045 6.396023 36 H 3.736230 5.610199 3.080669 3.329114 4.064903 37 H 2.446172 6.671717 8.122820 5.281419 6.152203 38 H 4.436253 8.101861 9.417599 7.231704 8.163575 39 H 6.781617 9.949139 11.138500 9.495729 10.454179 40 H 7.123348 9.274596 8.971244 9.024810 9.977321 41 H 4.914168 7.233122 6.693576 6.572347 7.514834 42 H 5.277909 6.488182 2.223456 3.351337 3.508539 43 H 4.675463 6.978536 3.801553 2.605865 2.691623 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355099 0.000000 9 N 8.206076 6.633498 6.149437 0.000000 10 N 15.709129 14.235895 13.659402 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838409 15.439639 12 C 1.319465 2.198255 1.341084 7.206131 14.606448 13 C 3.609266 2.432317 1.453141 4.883704 12.305926 14 C 4.483628 2.897366 2.443702 3.775356 11.366889 15 C 4.979098 3.820488 3.322889 3.616137 10.990140 16 C 5.603411 4.325765 4.244952 4.047957 11.164833 17 C 6.213406 5.297433 5.185943 4.847233 11.416520 18 C 6.500177 5.970716 5.560325 5.113780 11.274180 19 C 5.738712 5.446286 4.776185 5.062183 11.470802 20 C 4.827309 4.349536 3.566897 4.539911 11.489782 21 C 5.803858 4.365331 3.776259 2.407746 9.942121 22 C 7.095672 5.406093 5.046496 1.298624 8.870134 23 C 9.185058 7.243850 7.167197 2.301982 7.770077 24 C 9.314526 7.569929 7.250276 1.377211 6.861947 25 C 10.647173 8.982326 8.575869 2.457462 5.387564 26 C 11.821608 10.041535 9.746347 3.742173 4.826970 27 C 13.057447 11.341231 10.977085 4.877123 3.506037 28 C 13.241725 11.693384 11.178233 5.071625 2.591408 29 C 12.212092 10.805462 10.180854 4.217513 3.507909 30 C 10.884269 9.434224 8.843476 2.833378 4.829401 31 C 14.601946 13.098167 12.545895 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599360 16.209131 33 H 2.146849 3.227252 2.130206 7.348916 14.522748 34 H 5.891935 4.292562 4.494136 4.143760 11.261390 35 H 7.545158 7.054305 6.641081 5.534027 11.012372 36 H 6.065607 4.910965 4.057117 2.556409 9.688560 37 H 10.036442 8.012954 8.054077 3.344586 7.738187 38 H 11.858620 9.955049 9.802334 4.101967 5.627793 39 H 13.965198 12.178631 11.883582 5.842834 3.485911 40 H 12.534164 11.280838 10.550591 4.846630 3.489212 41 H 10.109409 8.807078 8.109427 2.452048 5.647629 42 H 3.933076 3.308093 2.067045 4.951131 12.111003 43 H 4.152170 2.771953 2.082401 5.052845 12.335061 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540737 0.000000 14 C 4.075173 3.610778 1.516144 0.000000 15 C 4.745268 4.148159 2.689214 1.559070 0.000000 16 C 5.149733 5.060957 3.900204 2.590422 1.483215 17 C 5.901243 5.761797 4.990849 3.821352 2.454760 18 C 6.482958 5.909535 5.304306 4.364451 2.818432 19 C 5.934535 4.986835 4.492692 3.866263 2.424449 20 C 4.979169 3.930355 3.169308 2.667262 1.473140 21 C 5.513112 4.808531 2.595698 1.470995 1.576549 22 C 6.628352 6.181041 3.869446 2.619280 2.688814 23 C 8.499577 8.397467 6.063948 4.791380 4.901580 24 C 8.811913 8.385911 6.018198 4.834593 4.749606 25 C 10.215440 9.658283 7.290321 6.184933 5.985371 26 C 11.294868 10.883310 8.485620 7.339865 7.199691 27 C 12.588262 12.073459 9.681036 8.584640 8.373848 28 C 12.909647 12.179292 9.843983 8.843320 8.524153 29 C 11.984770 11.104891 8.840741 7.917754 7.532737 30 C 10.620405 9.802200 7.516761 6.550379 6.205302 31 C 14.307136 13.515000 11.199301 10.235782 9.880948 32 H 1.080485 3.134299 4.463473 4.898271 5.531659 33 H 3.148314 1.079842 2.883100 4.049074 4.421001 34 H 5.199405 5.468787 4.173130 2.767749 2.221615 35 H 7.550218 6.961072 6.335668 5.358984 3.802495 36 H 5.990905 4.920183 2.755597 2.180561 2.208129 37 H 9.262754 9.314587 7.004132 5.731682 5.879487 38 H 11.217455 11.002309 8.604388 7.405412 7.370699 39 H 13.435946 13.014326 10.604721 9.483073 9.309744 40 H 12.417725 11.380690 9.210526 8.390053 7.932065 41 H 9.948840 8.986742 6.786696 5.913589 5.501525 42 H 4.146600 2.668466 1.085590 2.172690 2.892512 43 H 3.888879 3.185793 1.093172 2.118525 3.548947 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450716 0.000000 19 C 2.755341 2.366037 1.343558 0.000000 20 C 2.439523 2.729367 2.352194 1.328370 0.000000 21 C 2.641399 3.734863 4.061701 3.635580 2.647832 22 C 3.126718 4.172564 4.688128 4.609444 3.885941 23 C 4.788990 5.656720 6.388814 6.668656 6.161774 24 C 4.881492 5.633272 6.062128 6.221293 5.788947 25 C 6.133643 6.713280 6.954220 7.133643 6.847715 26 C 7.192547 7.748875 8.099882 8.398762 8.144053 27 C 8.398802 8.854481 9.072077 9.367154 9.201476 28 C 8.691146 9.058940 9.053574 9.246733 9.154672 29 C 7.844273 8.196936 8.049601 8.119174 8.028271 30 C 6.538593 6.990683 6.940313 6.985949 6.796448 31 C 10.052819 10.349828 10.260933 10.456582 10.431956 32 H 5.707277 6.396410 7.105466 6.703212 5.843637 33 H 5.499276 6.099134 5.993786 4.899159 3.900086 34 H 1.081341 2.107253 3.397015 3.836312 3.427509 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387566 4.376979 3.700234 2.720748 37 H 5.620609 6.437076 7.257049 7.639049 7.172960 38 H 7.233007 7.853242 8.386999 8.761711 8.454719 39 H 9.252378 9.702935 9.991463 10.350732 10.192314 40 H 8.343379 8.615980 8.291075 8.269821 8.245864 41 H 5.998838 6.436854 6.242872 6.143929 5.941619 42 H 4.295642 5.226575 5.241836 4.225638 2.928679 43 H 4.685113 5.877655 6.282938 5.519408 4.196129 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101418 4.727601 3.027534 2.508233 1.398955 27 C 7.280592 5.975323 4.409815 3.777439 2.419830 28 C 7.444233 6.306778 5.214921 4.270555 2.796157 29 C 6.472916 5.509851 4.953685 3.761356 2.419432 30 C 5.114796 4.125741 3.772324 2.483433 1.398198 31 C 8.819984 7.723164 6.625725 5.704826 4.230440 32 H 6.346461 7.349426 9.047316 9.483745 10.918716 33 H 5.014472 6.460428 8.787091 8.611543 9.788028 34 H 2.965858 3.099617 4.347832 4.738497 6.080117 35 H 4.882080 5.318215 6.780155 6.366899 7.077244 36 H 1.084846 2.122314 4.471730 3.899890 4.927741 37 H 4.931525 3.482424 1.079472 2.207471 2.944401 38 H 6.306630 4.853567 2.728392 2.737250 2.159562 39 H 8.227489 6.870787 5.070038 4.651817 3.402507 40 H 6.926186 6.141514 5.894713 4.628747 3.402129 41 H 4.449038 3.719563 4.034854 2.670157 2.141784 42 H 2.762320 4.151343 6.480835 6.206918 7.346632 43 H 3.051540 4.062906 6.029324 6.066407 7.330794 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418753 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717999 2.453083 1.434283 2.453909 3.719633 32 H 11.931969 13.254924 13.654641 12.787385 11.411857 33 H 11.073936 12.193851 12.177033 11.026350 9.779127 34 H 6.997239 8.275408 8.737809 8.029903 6.705435 35 H 8.162142 9.020719 8.931283 7.955780 6.972161 36 H 6.257555 7.314512 7.289800 6.190099 4.902512 37 H 2.915356 4.251228 5.292356 5.314224 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400153 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864863 3.392170 2.145581 1.082616 42 H 8.624312 9.729922 9.737917 8.631989 7.368883 43 H 8.451757 9.652882 9.877457 8.943543 7.634854 31 32 33 34 35 31 C 0.000000 32 H 15.066862 0.000000 33 H 13.464044 4.163096 0.000000 34 H 10.130239 5.620918 6.059307 0.000000 35 H 10.053596 8.144735 6.989146 4.186854 0.000000 36 H 8.603524 6.919800 4.897454 3.974542 5.127167 37 H 6.632546 9.730294 9.760063 5.053161 7.592945 38 H 4.580539 11.775567 11.293630 6.878037 8.504280 39 H 2.671745 14.059967 13.175713 9.049519 9.917683 40 H 2.673083 13.269098 11.201528 8.647779 8.139699 41 H 4.596758 10.792077 8.889427 6.311518 6.322085 42 H 11.039110 5.196734 2.577364 4.781787 6.217937 43 H 11.230196 4.791368 3.556561 4.774092 7.295317 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621714 2.248051 0.000000 39 H 8.318562 4.700132 2.453234 0.000000 40 H 6.499445 6.335959 4.949132 4.294180 0.000000 41 H 4.083146 4.785244 4.287364 4.948672 2.478736 42 H 2.504245 7.485118 8.874384 10.706396 8.879209 43 H 3.185301 6.905711 8.515474 10.536013 9.359258 41 42 43 41 H 0.000000 42 H 6.531327 0.000000 43 H 6.982111 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185741 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572519341 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000065 0.000054 -0.000035 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2158. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2154 424. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2158. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2257 2136. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000812 -0.000000019 -0.000000080 2 9 0.000000539 0.000001496 -0.000000221 3 9 0.000001256 -0.000000388 0.000000281 4 8 -0.000000342 -0.000000274 -0.000000661 5 1 -0.000000609 -0.000000049 0.000000153 6 7 0.000000506 -0.000000427 0.000000392 7 7 -0.000000164 -0.000000417 -0.000000152 8 7 0.000000290 -0.000000280 0.000000605 9 7 -0.000000041 -0.000000103 -0.000000050 10 7 -0.000000206 0.000000115 0.000000368 11 6 -0.000000197 -0.000000644 0.000000125 12 6 0.000000303 -0.000000613 0.000000019 13 6 0.000000057 -0.000000742 -0.000000029 14 6 -0.000000247 0.000000146 0.000000194 15 6 0.000000682 -0.000000093 -0.000000111 16 6 0.000000180 0.000000753 -0.000000051 17 6 0.000000095 0.000000511 -0.000000147 18 6 0.000001242 0.000001283 0.000000134 19 6 0.000001231 0.000000382 0.000000189 20 6 0.000000357 0.000000076 0.000000252 21 6 0.000000047 -0.000000199 0.000000080 22 6 -0.000000191 0.000000077 -0.000000053 23 6 -0.000000890 0.000000202 -0.000000486 24 6 -0.000000532 -0.000000047 -0.000000028 25 6 -0.000000394 0.000000024 -0.000000139 26 6 -0.000000729 0.000000198 -0.000000348 27 6 -0.000000689 0.000000455 0.000000002 28 6 -0.000000319 -0.000000026 0.000000103 29 6 0.000000021 -0.000000079 0.000000280 30 6 -0.000000003 -0.000000164 0.000000089 31 6 0.000000059 -0.000000186 -0.000000917 32 1 -0.000000181 -0.000000177 -0.000000014 33 1 0.000000795 -0.000000738 0.000000563 34 1 -0.000000180 0.000000603 -0.000000255 35 1 0.000001084 0.000001100 0.000000074 36 1 0.000000268 -0.000000446 0.000000231 37 1 -0.000001190 0.000000337 -0.000000367 38 1 -0.000001083 0.000000270 -0.000000389 39 1 -0.000000890 0.000000303 -0.000000394 40 1 0.000000403 -0.000000287 0.000000149 41 1 0.000000294 -0.000000191 0.000000080 42 1 0.000000364 -0.000000748 0.000000354 43 1 -0.000000182 -0.000000995 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001496 RMS 0.000000490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000525 RMS 0.000000117 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= 5.91D-12 DEPred=-6.02D-11 R=-9.83D-02 Trust test=-9.83D-02 RLast= 2.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21065 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.07556484D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68481 0.31519 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R20 2.06580 0.00000 -0.00000 0.00000 0.00000 2.06580 R21 2.94622 -0.00000 -0.00000 -0.00000 -0.00000 2.94621 R22 2.77978 0.00000 0.00000 0.00000 0.00000 2.77978 R23 2.80287 0.00000 0.00000 0.00000 0.00000 2.80287 R24 2.78383 -0.00000 -0.00000 -0.00000 -0.00000 2.78383 R25 2.97925 0.00000 0.00000 0.00000 0.00000 2.97925 R26 2.53897 0.00000 -0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74146 0.00000 0.00000 0.00000 0.00000 2.74146 R29 2.53896 -0.00000 -0.00000 -0.00000 -0.00000 2.53896 R30 2.05640 0.00000 -0.00000 0.00000 0.00000 2.05640 R31 2.51026 -0.00000 -0.00000 -0.00000 -0.00000 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D91 0.00142 0.00000 -0.00000 0.00000 -0.00000 0.00141 D92 -3.13791 -0.00000 -0.00000 0.00000 -0.00000 -3.13792 D93 3.14055 0.00000 0.00000 -0.00000 0.00000 3.14055 D94 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D95 -0.00092 0.00000 0.00000 -0.00000 0.00000 -0.00092 D96 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D97 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D98 -3.14138 -0.00000 -0.00000 0.00000 0.00000 -3.14138 D99 3.13839 0.00000 0.00000 -0.00000 0.00000 3.13839 D100 -0.00201 0.00000 0.00000 -0.00000 0.00000 -0.00201 D101 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D102 -3.14078 0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D103 3.14043 -0.00000 0.00000 -0.00000 0.00000 3.14044 D104 -0.00037 -0.00000 0.00000 -0.00000 0.00000 -0.00037 D105 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D106 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.920026D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681376 5.296131 7.291143 2 9 0 -1.137528 7.905033 3.756142 3 9 0 3.818374 9.714335 3.895165 4 8 0 3.133391 5.687218 4.876692 5 1 0 3.391138 5.429056 3.965710 6 7 0 5.358894 7.366259 0.981250 7 7 0 4.540791 5.973090 2.545037 8 7 0 5.011679 7.104855 3.122678 9 7 0 2.004548 7.550152 8.468185 10 7 0 -0.402252 9.353918 15.460030 11 6 0 4.769132 6.181542 1.262309 12 6 0 5.489063 7.920788 2.171436 13 6 0 4.924411 7.275525 4.563120 14 6 0 3.515675 7.001722 5.052188 15 6 0 2.372617 8.051834 4.905979 16 6 0 1.032755 7.532445 4.538642 17 6 0 0.076649 8.366368 4.096379 18 6 0 0.271844 9.799006 4.214817 19 6 0 1.548662 10.216415 4.189294 20 6 0 2.585995 9.405632 4.365754 21 6 0 3.013398 7.630606 6.283467 22 6 0 2.262696 6.939588 7.351495 23 6 0 1.047646 5.495998 8.873047 24 6 0 1.313249 6.747716 9.348477 25 6 0 0.937736 7.291092 10.666803 26 6 0 0.270491 6.511186 11.617385 27 6 0 -0.076372 7.036764 12.849113 28 6 0 0.242480 8.363438 13.153808 29 6 0 0.909719 9.151788 12.212984 30 6 0 1.251810 8.616343 10.983070 31 6 0 -0.114396 8.912076 14.430053 32 1 0 4.500559 5.453294 0.510664 33 1 0 5.907944 8.892232 2.387989 34 1 0 0.829459 6.475487 4.642604 35 1 0 -0.577643 10.416247 4.500414 36 1 0 3.614116 8.436796 6.691005 37 1 0 0.524780 4.685885 9.358422 38 1 0 0.017941 5.479832 11.399620 39 1 0 -0.593038 6.424982 13.579472 40 1 0 1.156589 10.180318 12.449767 41 1 0 1.768531 9.220237 10.247972 42 1 0 5.254257 8.281106 4.805018 43 1 0 5.585835 6.551660 5.046401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220041 0.000000 3 F 5.968245 5.277676 0.000000 4 O 2.844446 4.941162 4.201222 0.000000 5 H 3.741585 5.165577 4.307101 0.981309 0.000000 6 N 7.591069 7.084758 4.046920 4.790252 4.065935 7 N 5.582118 6.119026 4.042480 2.738450 1.906826 8 N 5.633693 6.233322 2.971548 2.935000 2.478943 9 N 2.563294 5.674674 5.374585 4.200432 5.166619 10 N 9.356166 11.816128 12.316236 11.745318 12.724532 11 C 6.831181 6.639146 4.507383 3.997971 3.126257 12 C 6.899182 6.813461 2.996541 4.225688 3.718796 13 C 4.677327 6.147730 2.759941 2.414291 2.473312 14 C 3.359555 4.914062 2.964557 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484159 2.966556 16 C 3.605284 2.336933 3.596439 2.816347 3.211614 17 C 4.712539 1.342690 3.982211 4.138889 4.430656 18 C 5.632623 2.404963 3.561912 5.053051 5.374802 19 C 5.817928 3.570116 2.343115 4.847423 5.134541 20 C 5.124864 4.060547 1.354810 3.793059 4.076940 21 C 2.870447 4.867531 3.270153 2.402118 3.218929 22 C 1.744284 5.041841 4.697400 2.907093 3.875387 23 C 1.715803 6.063097 7.088766 4.511957 5.438602 24 C 2.544649 6.214491 6.694407 4.943120 5.918670 25 C 3.990984 7.241607 7.747597 6.396773 7.375025 26 C 4.709917 8.107062 9.081867 7.369672 8.334120 27 C 6.083626 9.195763 10.124802 8.699618 9.670739 28 C 6.771235 9.509504 10.016706 9.166797 10.146219 29 C 6.299688 8.789982 8.829657 8.412440 9.382627 30 C 4.983840 7.644827 7.617823 7.029080 7.998678 31 C 8.201456 10.770018 11.273604 10.593136 11.572495 32 H 7.344889 6.952135 5.484223 4.581056 3.628878 33 H 7.405183 7.244658 2.704392 4.915679 4.562576 34 H 3.021822 2.588137 4.470169 2.446276 2.848754 35 H 6.253553 2.678359 4.492657 6.023045 6.396030 36 H 3.736232 5.610197 3.080673 3.329115 4.064904 37 H 2.446172 6.671710 8.122822 5.281422 6.152207 38 H 4.436253 8.101819 9.417598 7.231710 8.163581 39 H 6.781618 9.949112 11.138500 9.495733 10.454183 40 H 7.123348 9.274643 8.971257 9.024808 9.977320 41 H 4.914167 7.233173 6.693589 6.572345 7.514833 42 H 5.277913 6.488180 2.223451 3.351337 3.508537 43 H 4.675470 6.978538 3.801550 2.605867 2.691622 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633500 6.149436 0.000000 10 N 15.709127 14.235895 13.659399 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206127 14.606444 13 C 3.609266 2.432315 1.453140 4.883702 12.305921 14 C 4.483624 2.897370 2.443701 3.775356 11.366888 15 C 4.979092 3.820497 3.322887 3.616140 10.990146 16 C 5.603404 4.325779 4.244952 4.047962 11.164843 17 C 6.213402 5.297452 5.185945 4.847235 11.416530 18 C 6.500176 5.970736 5.560328 5.113779 11.274188 19 C 5.738711 5.446303 4.776187 5.062183 11.470809 20 C 4.827306 4.349549 3.566897 4.539914 11.489789 21 C 5.803856 4.365335 3.776259 2.407746 9.942121 22 C 7.095669 5.406096 5.046495 1.298624 8.870134 23 C 9.185053 7.243851 7.167197 2.301982 7.770077 24 C 9.314522 7.569931 7.250276 1.377212 6.861947 25 C 10.647170 8.982328 8.575868 2.457462 5.387564 26 C 11.821606 10.041538 9.746350 3.742174 4.826969 27 C 13.057445 11.341233 10.977087 4.877123 3.506036 28 C 13.241723 11.693384 11.178231 5.071625 2.591408 29 C 12.212090 10.805461 10.180848 4.217513 3.507910 30 C 10.884266 9.434223 8.843470 2.833377 4.829401 31 C 14.601943 13.098167 12.545892 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599362 16.209133 33 H 2.146849 3.227252 2.130205 7.348909 14.522740 34 H 5.891924 4.292571 4.494134 4.143767 11.261403 35 H 7.545158 7.054325 6.641083 5.534023 11.012379 36 H 6.065608 4.910969 4.057118 2.556407 9.688557 37 H 10.036437 8.012955 8.054078 3.344586 7.738187 38 H 11.858618 9.955055 9.802341 4.101969 5.627791 39 H 13.965196 12.178635 11.883586 5.842834 3.485909 40 H 12.534161 11.280836 10.550582 4.846629 3.489213 41 H 10.109405 8.807076 8.109418 2.452046 5.647630 42 H 3.933077 3.308093 2.067046 4.951130 12.110999 43 H 4.152172 2.771945 2.082400 5.052842 12.335052 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075173 3.610773 1.516144 0.000000 15 C 4.745272 4.148149 2.689212 1.559069 0.000000 16 C 5.149739 5.060944 3.900204 2.590422 1.483215 17 C 5.901256 5.761786 4.990850 3.821352 2.454761 18 C 6.482973 5.909525 5.304304 4.364450 2.818431 19 C 5.934549 4.986824 4.492689 3.866262 2.424448 20 C 4.979178 3.930344 3.169305 2.667261 1.473139 21 C 5.513114 4.808527 2.595698 1.470995 1.576550 22 C 6.628352 6.181037 3.869447 2.619280 2.688815 23 C 8.499575 8.397463 6.063950 4.791381 4.901579 24 C 8.811912 8.385908 6.018198 4.834594 4.749608 25 C 10.215440 9.658279 7.290320 6.184933 5.985375 26 C 11.294868 10.883310 8.485625 7.339867 7.199687 27 C 12.588263 12.073457 9.681039 8.584641 8.373846 28 C 12.909647 12.179288 9.843980 8.843320 8.524158 29 C 11.984771 11.104884 8.840732 7.917752 7.532749 30 C 10.620405 9.802194 7.516751 6.550377 6.205314 31 C 14.307136 13.514995 11.199296 10.235781 9.880953 32 H 1.080485 3.134299 4.463472 4.898273 5.531667 33 H 3.148315 1.079842 2.883101 4.049066 4.420982 34 H 5.199406 5.468773 4.173130 2.767750 2.221615 35 H 7.550235 6.961061 6.335665 5.358982 3.802494 36 H 5.990907 4.920183 2.755597 2.180561 2.208130 37 H 9.262751 9.314584 7.004135 5.731684 5.879487 38 H 11.217455 11.002311 8.604400 7.405416 7.370690 39 H 13.435946 13.014326 10.604728 9.483075 9.309739 40 H 12.417725 11.380681 9.210511 8.390050 7.932081 41 H 9.948840 8.986733 6.786680 5.913585 5.501543 42 H 4.146601 2.668468 1.085590 2.172690 2.892509 43 H 3.888875 3.185797 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061697 3.635577 2.647831 22 C 3.126719 4.172563 4.688124 4.609442 3.885941 23 C 4.788988 5.656714 6.388807 6.668651 6.161772 24 C 4.881494 5.633271 6.062125 6.221291 5.788948 25 C 6.133647 6.713282 6.954219 7.133644 6.847718 26 C 7.192538 7.748858 8.099862 8.398749 8.144048 27 C 8.398797 8.854469 9.072062 9.367145 9.201473 28 C 8.691154 9.058947 9.053578 9.246737 9.154677 29 C 7.844293 8.196961 8.049624 8.119193 8.028285 30 C 6.538613 6.990708 6.940336 6.985968 6.796462 31 C 10.052827 10.349836 10.260939 10.456587 10.431961 32 H 5.707289 6.396432 7.105490 6.703233 5.843651 33 H 5.499254 6.099109 5.993760 4.899132 3.900062 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387564 4.376974 3.700231 2.720748 37 H 5.620607 6.437070 7.257041 7.639044 7.172959 38 H 7.232986 7.853208 8.386962 8.761686 8.454707 39 H 9.252366 9.702912 9.991437 10.350715 10.192306 40 H 8.343408 8.616018 8.291114 8.269852 8.245884 41 H 5.998871 6.436898 6.242916 6.143964 5.941641 42 H 4.295640 5.226572 5.241831 4.225632 2.928674 43 H 4.685114 5.877656 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704826 4.230439 32 H 6.346464 7.349427 9.047314 9.483745 10.918717 33 H 5.014464 6.460421 8.787086 8.611537 9.788022 34 H 2.965860 3.099621 4.347834 4.738502 6.080125 35 H 4.882074 5.318209 6.780143 6.366892 7.077240 36 H 1.084846 2.122314 4.471730 3.899890 4.927740 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449035 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151343 6.480838 6.206919 7.346632 43 H 3.051539 4.062906 6.029328 6.066406 7.330791 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254924 13.654643 12.787388 11.411860 33 H 11.073933 12.193848 12.177026 11.026339 9.779116 34 H 6.997234 8.275407 8.737820 8.029925 6.705457 35 H 8.162114 9.020696 8.931285 7.955806 6.972186 36 H 6.257557 7.314513 7.289796 6.190092 4.902504 37 H 2.915355 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624319 9.729926 9.737914 8.631979 7.368873 43 H 8.451766 9.652887 9.877450 8.943525 7.634836 31 32 33 34 35 31 C 0.000000 32 H 15.066863 0.000000 33 H 13.464036 4.163097 0.000000 34 H 10.130251 5.620924 6.059286 0.000000 35 H 10.053599 8.144762 6.989120 4.186854 0.000000 36 H 8.603520 6.919804 4.897450 3.974544 5.127159 37 H 6.632546 9.730291 9.760058 5.053162 7.592933 38 H 4.580538 11.775566 11.293631 6.878020 8.504232 39 H 2.671745 14.059967 13.175712 9.049512 9.917647 40 H 2.673083 13.269103 11.201514 8.647808 8.139744 41 H 4.596757 10.792081 8.889413 6.311550 6.322136 42 H 11.039105 5.196735 2.577365 4.781786 6.217930 43 H 11.230187 4.791362 3.556570 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621720 2.248049 0.000000 39 H 8.318565 4.700131 2.453234 0.000000 40 H 6.499435 6.335960 4.949131 4.294179 0.000000 41 H 4.083133 4.785244 4.287364 4.948672 2.478736 42 H 2.504246 7.485122 8.874397 10.706404 8.879193 43 H 3.185300 6.905716 8.515495 10.536025 9.359231 41 42 43 41 H 0.000000 42 H 6.531309 0.000000 43 H 6.982081 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185739 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572418479 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000012 -0.000012 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2480 2398. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2848 1711. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000826 0.000000057 -0.000000270 2 9 0.000000382 0.000001405 -0.000000219 3 9 0.000001096 -0.000000220 0.000000278 4 8 -0.000000523 -0.000000181 -0.000000062 5 1 -0.000000463 -0.000000110 -0.000000119 6 7 0.000000381 -0.000000558 0.000000390 7 7 -0.000000317 -0.000000530 0.000000020 8 7 0.000000226 -0.000000475 0.000000277 9 7 -0.000000199 -0.000000120 0.000000068 10 7 -0.000000065 -0.000000037 -0.000000196 11 6 0.000000078 -0.000000154 -0.000000062 12 6 0.000000515 -0.000000691 0.000000050 13 6 0.000000051 -0.000000723 0.000000259 14 6 -0.000000009 -0.000000201 0.000000032 15 6 0.000000348 -0.000000012 0.000000047 16 6 0.000000088 0.000000600 -0.000000132 17 6 0.000000480 0.000001080 -0.000000119 18 6 0.000001044 0.000000878 0.000000088 19 6 0.000000968 0.000000461 0.000000208 20 6 0.000000661 0.000000200 0.000000259 21 6 0.000000095 -0.000000268 0.000000131 22 6 -0.000000281 -0.000000051 -0.000000036 23 6 -0.000000841 0.000000239 -0.000000285 24 6 -0.000000436 0.000000074 -0.000000194 25 6 -0.000000400 0.000000044 -0.000000122 26 6 -0.000000688 0.000000175 -0.000000331 27 6 -0.000000682 -0.000000018 -0.000000279 28 6 -0.000000231 -0.000000013 -0.000000155 29 6 0.000000163 0.000000025 -0.000000098 30 6 -0.000000006 -0.000000164 -0.000000041 31 6 -0.000000281 0.000000211 0.000000371 32 1 -0.000000212 -0.000000147 0.000000010 33 1 0.000000812 -0.000000838 0.000000454 34 1 -0.000000174 0.000000629 -0.000000213 35 1 0.000001168 0.000001132 0.000000042 36 1 0.000000330 -0.000000431 0.000000196 37 1 -0.000001159 0.000000310 -0.000000432 38 1 -0.000001028 0.000000279 -0.000000348 39 1 -0.000000907 0.000000253 -0.000000283 40 1 0.000000376 -0.000000158 0.000000180 41 1 0.000000232 -0.000000179 0.000000128 42 1 0.000000421 -0.000000792 0.000000324 43 1 -0.000000186 -0.000000983 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001405 RMS 0.000000461 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 0.000000064 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= -1.59D-11 DEPred=-1.92D-11 R= 8.29D-01 Trust test= 8.29D-01 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-8.52340039D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30958 0.69042 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 -0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 -0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 -0.00000 0.00000 1.85441 R6 2.60814 0.00000 -0.00000 0.00000 0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 -0.00000 0.00000 0.00000 2.56077 R10 2.49343 0.00000 0.00000 -0.00000 0.00000 2.49343 R11 2.53428 0.00000 -0.00000 0.00000 0.00000 2.53428 R12 2.74604 0.00000 0.00000 -0.00000 0.00000 2.74604 R13 2.45404 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-0.00000 D110 3.14110 -0.00000 0.00000 -0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.305705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681373 5.296130 7.291142 2 9 0 -1.137526 7.905050 3.756146 3 9 0 3.818383 9.714332 3.895167 4 8 0 3.133385 5.687217 4.876689 5 1 0 3.391130 5.429056 3.965707 6 7 0 5.358895 7.366256 0.981250 7 7 0 4.540784 5.973089 2.545034 8 7 0 5.011678 7.104850 3.122677 9 7 0 2.004548 7.550150 8.468185 10 7 0 -0.402259 9.353920 15.460027 11 6 0 4.769127 6.181541 1.262306 12 6 0 5.489067 7.920782 2.171436 13 6 0 4.924411 7.275518 4.563120 14 6 0 3.515674 7.001719 5.052188 15 6 0 2.372620 8.051836 4.905980 16 6 0 1.032756 7.532453 4.538644 17 6 0 0.076653 8.366380 4.096382 18 6 0 0.271854 9.799016 4.214822 19 6 0 1.548673 10.216421 4.189299 20 6 0 2.586002 9.405633 4.365757 21 6 0 3.013399 7.630603 6.283468 22 6 0 2.262695 6.939586 7.351495 23 6 0 1.047643 5.495998 8.873046 24 6 0 1.313248 6.747715 9.348477 25 6 0 0.937736 7.291091 10.666803 26 6 0 0.270517 6.511176 11.617395 27 6 0 -0.076348 7.036754 12.849123 28 6 0 0.242476 8.363438 13.153806 29 6 0 0.909689 9.151797 12.212972 30 6 0 1.251783 8.616351 10.983058 31 6 0 -0.114401 8.912076 14.430050 32 1 0 4.500550 5.453296 0.510660 33 1 0 5.907953 8.892223 2.387991 34 1 0 0.829456 6.475495 4.642604 35 1 0 -0.577631 10.416261 4.500421 36 1 0 3.614122 8.436790 6.691007 37 1 0 0.524774 4.685887 9.358420 38 1 0 0.017990 5.479814 11.399641 39 1 0 -0.592993 6.424966 13.579491 40 1 0 1.156538 10.180334 12.449745 41 1 0 1.768485 9.220251 10.247952 42 1 0 5.254260 8.281097 4.805019 43 1 0 5.585833 6.551649 5.046399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220043 0.000000 3 F 5.968246 5.277676 0.000000 4 O 2.844446 4.941162 4.201222 0.000000 5 H 3.741585 5.165577 4.307100 0.981309 0.000000 6 N 7.591069 7.084761 4.046920 4.790252 4.065935 7 N 5.582118 6.119025 4.042478 2.738450 1.906826 8 N 5.633693 6.233323 2.971547 2.935000 2.478943 9 N 2.563294 5.674671 5.374585 4.200432 5.166619 10 N 9.356166 11.816119 12.316237 11.745319 12.724533 11 C 6.831181 6.639146 4.507381 3.997971 3.126257 12 C 6.899183 6.813464 2.996541 4.225689 3.718796 13 C 4.677326 6.147731 2.759941 2.414291 2.473312 14 C 3.359555 4.914062 2.964557 1.380167 1.915521 15 C 3.709546 3.696591 2.424019 2.484159 2.966555 16 C 3.605286 2.336933 3.596439 2.816347 3.211613 17 C 4.712542 1.342690 3.982211 4.138889 4.430655 18 C 5.632625 2.404963 3.561912 5.053051 5.374802 19 C 5.817929 3.570115 2.343115 4.847423 5.134540 20 C 5.124865 4.060547 1.354810 3.793059 4.076939 21 C 2.870447 4.867531 3.270153 2.402118 3.218929 22 C 1.744284 5.041841 4.697401 2.907093 3.875387 23 C 1.715803 6.063098 7.088767 4.511957 5.438602 24 C 2.544649 6.214490 6.694408 4.943120 5.918670 25 C 3.990983 7.241604 7.747597 6.396773 7.375025 26 C 4.709917 8.107078 9.081870 7.369670 8.334119 27 C 6.083626 9.195775 10.124805 8.699617 9.670738 28 C 6.771235 9.509497 10.016706 9.166797 10.146220 29 C 6.299687 8.789959 8.829655 8.412441 9.382628 30 C 4.983840 7.644803 7.617821 7.029082 7.998679 31 C 8.201456 10.770010 11.273604 10.593136 11.572496 32 H 7.344890 6.952135 5.484220 4.581056 3.628878 33 H 7.405184 7.244662 2.704394 4.915680 4.562577 34 H 3.021824 2.588137 4.470169 2.446276 2.848754 35 H 6.253556 2.678359 4.492657 6.023045 6.396029 36 H 3.736231 5.610197 3.080674 3.329115 4.064904 37 H 2.446172 6.671711 8.122823 5.281423 6.152207 38 H 4.436253 8.101852 9.417603 7.231708 8.163579 39 H 6.781618 9.949134 11.138505 9.495732 10.454182 40 H 7.123348 9.274606 8.971253 9.024810 9.977322 41 H 4.914167 7.233132 6.693584 6.572347 7.514835 42 H 5.277912 6.488180 2.223452 3.351337 3.508538 43 H 4.675468 6.978538 3.801550 2.605867 2.691622 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633500 6.149436 0.000000 10 N 15.709128 14.235895 13.659400 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206128 14.606445 13 C 3.609266 2.432316 1.453140 4.883703 12.305923 14 C 4.483624 2.897369 2.443701 3.775356 11.366889 15 C 4.979093 3.820496 3.322887 3.616140 10.990144 16 C 5.603406 4.325778 4.244953 4.047960 11.164838 17 C 6.213404 5.297451 5.185946 4.847233 11.416523 18 C 6.500178 5.970735 5.560328 5.113778 11.274181 19 C 5.738712 5.446301 4.776187 5.062182 11.470804 20 C 4.827306 4.349547 3.566897 4.539914 11.489786 21 C 5.803856 4.365334 3.776259 2.407746 9.942121 22 C 7.095669 5.406095 5.046495 1.298624 8.870134 23 C 9.185054 7.243851 7.167197 2.301982 7.770076 24 C 9.314523 7.569931 7.250276 1.377212 6.861947 25 C 10.647170 8.982327 8.575868 2.457462 5.387564 26 C 11.821605 10.041536 9.746348 3.742173 4.826969 27 C 13.057445 11.341232 10.977085 4.877123 3.506036 28 C 13.241723 11.693385 11.178232 5.071625 2.591408 29 C 12.212091 10.805463 10.180852 4.217513 3.507910 30 C 10.884268 9.434225 8.843474 2.833378 4.829401 31 C 14.601944 13.098168 12.545893 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599362 16.209132 33 H 2.146849 3.227252 2.130205 7.348910 14.522742 34 H 5.891926 4.292571 4.494135 4.143766 11.261398 35 H 7.545160 7.054324 6.641084 5.534021 11.012369 36 H 6.065608 4.910969 4.057117 2.556407 9.688558 37 H 10.036438 8.012955 8.054078 3.344586 7.738186 38 H 11.858617 9.955051 9.802335 4.101968 5.627792 39 H 13.965195 12.178632 11.883582 5.842834 3.485909 40 H 12.534163 11.280839 10.550588 4.846629 3.489213 41 H 10.109407 8.807079 8.109424 2.452047 5.647630 42 H 3.933077 3.308093 2.067046 4.951131 12.111001 43 H 4.152171 2.771946 2.082400 5.052842 12.335056 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075173 3.610774 1.516144 0.000000 15 C 4.745272 4.148150 2.689212 1.559069 0.000000 16 C 5.149739 5.060946 3.900204 2.590422 1.483216 17 C 5.901256 5.761788 4.990850 3.821352 2.454761 18 C 6.482973 5.909527 5.304304 4.364450 2.818431 19 C 5.934548 4.986826 4.492689 3.866261 2.424448 20 C 4.979177 3.930345 3.169305 2.667261 1.473139 21 C 5.513114 4.808528 2.595698 1.470995 1.576549 22 C 6.628352 6.181038 3.869447 2.619280 2.688815 23 C 8.499575 8.397464 6.063950 4.791381 4.901580 24 C 8.811912 8.385908 6.018198 4.834594 4.749608 25 C 10.215440 9.658280 7.290320 6.184934 5.985374 26 C 11.294867 10.883308 8.485621 7.339866 7.199692 27 C 12.588262 12.073457 9.681036 8.584641 8.373850 28 C 12.909647 12.179290 9.843981 8.843320 8.524156 29 C 11.984771 11.104888 8.840738 7.917753 7.532742 30 C 10.620406 9.802197 7.516757 6.550379 6.205307 31 C 14.307136 13.514997 11.199298 10.235781 9.880951 32 H 1.080485 3.134299 4.463472 4.898272 5.531667 33 H 3.148315 1.079842 2.883101 4.049067 4.420984 34 H 5.199406 5.468775 4.173130 2.767750 2.221615 35 H 7.550235 6.961063 6.335665 5.358982 3.802494 36 H 5.990907 4.920183 2.755597 2.180561 2.208130 37 H 9.262752 9.314585 7.004135 5.731684 5.879487 38 H 11.217454 11.002307 8.604391 7.405413 7.370699 39 H 13.435945 13.014324 10.604722 9.483074 9.309745 40 H 12.417726 11.380686 9.210520 8.390052 7.932071 41 H 9.948841 8.986738 6.786691 5.913588 5.501531 42 H 4.146601 2.668468 1.085590 2.172690 2.892509 43 H 3.888875 3.185797 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061697 3.635577 2.647832 22 C 3.126719 4.172563 4.688124 4.609442 3.885942 23 C 4.788988 5.656715 6.388808 6.668652 6.161773 24 C 4.881494 5.633271 6.062124 6.221291 5.788948 25 C 6.133646 6.713280 6.954217 7.133643 6.847718 26 C 7.192547 7.748871 8.099875 8.398758 8.144054 27 C 8.398803 8.854478 9.072072 9.367152 9.201478 28 C 8.691150 9.058942 9.053572 9.246734 9.154675 29 C 7.844280 8.196941 8.049604 8.119178 8.028277 30 C 6.538599 6.990688 6.940315 6.985953 6.796453 31 C 10.052823 10.349830 10.260932 10.456583 10.431959 32 H 5.707288 6.396431 7.105489 6.703232 5.843649 33 H 5.499257 6.099113 5.993763 4.899135 3.900065 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387564 4.376974 3.700230 2.720748 37 H 5.620607 6.437071 7.257042 7.639044 7.172960 38 H 7.233005 7.853234 8.386988 8.761705 8.454718 39 H 9.252378 9.702930 9.991456 10.350728 10.192314 40 H 8.343388 8.615988 8.291081 8.269828 8.245871 41 H 5.998846 6.436863 6.242878 6.143936 5.941626 42 H 4.295640 5.226573 5.241831 4.225632 2.928674 43 H 4.685114 5.877656 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472916 5.509851 4.953685 3.761356 2.419432 30 C 5.114796 4.125740 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704826 4.230439 32 H 6.346463 7.349427 9.047314 9.483745 10.918717 33 H 5.014465 6.460422 8.787087 8.611538 9.788023 34 H 2.965859 3.099621 4.347834 4.738502 6.080123 35 H 4.882073 5.318208 6.780144 6.366891 7.077237 36 H 1.084846 2.122314 4.471730 3.899890 4.927740 37 H 4.931526 3.482425 1.079472 2.207470 2.944400 38 H 6.306631 4.853568 2.728393 2.737251 2.159562 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926185 6.141513 5.894713 4.628747 3.402129 41 H 4.449037 3.719562 4.034854 2.670156 2.141784 42 H 2.762320 4.151343 6.480837 6.206919 7.346632 43 H 3.051539 4.062906 6.029327 6.066406 7.330792 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418753 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254924 13.654642 12.787388 11.411859 33 H 11.073932 12.193847 12.177027 11.026344 9.779120 34 H 6.997243 8.275413 8.737816 8.029913 6.705445 35 H 8.162130 9.020708 8.931278 7.955780 6.972160 36 H 6.257555 7.314511 7.289797 6.190096 4.902509 37 H 2.915356 4.251228 5.292355 5.314224 4.314689 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624314 9.729922 9.737915 8.631985 7.368880 43 H 8.451758 9.652881 9.877453 8.943536 7.634847 31 32 33 34 35 31 C 0.000000 32 H 15.066863 0.000000 33 H 13.464038 4.163096 0.000000 34 H 10.130247 5.620924 6.059289 0.000000 35 H 10.053591 8.144761 6.989123 4.186854 0.000000 36 H 8.603521 6.919803 4.897450 3.974544 5.127159 37 H 6.632545 9.730292 9.760059 5.053162 7.592933 38 H 4.580539 11.775566 11.293628 6.878038 8.504264 39 H 2.671745 14.059967 13.175709 9.049523 9.917670 40 H 2.673083 13.269102 11.201521 8.647790 8.139703 41 H 4.596757 10.792080 8.889419 6.311529 6.322089 42 H 11.039107 5.196735 2.577365 4.781786 6.217930 43 H 11.230191 4.791362 3.556569 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621715 2.248051 0.000000 39 H 8.318562 4.700132 2.453234 0.000000 40 H 6.499441 6.335959 4.949131 4.294179 0.000000 41 H 4.083142 4.785243 4.287364 4.948672 2.478736 42 H 2.504245 7.485121 8.874387 10.706398 8.879204 43 H 3.185300 6.905716 8.515479 10.536014 9.359248 41 42 43 41 H 0.000000 42 H 6.531321 0.000000 43 H 6.982101 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185740 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572713466 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3069. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2037 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2791 122. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000797 0.000000133 -0.000000270 2 9 0.000000275 0.000001379 -0.000000253 3 9 0.000000822 -0.000000269 0.000000375 4 8 -0.000000493 -0.000000124 -0.000000117 5 1 -0.000000475 -0.000000125 -0.000000057 6 7 0.000000406 -0.000000499 -0.000000001 7 7 -0.000000092 -0.000000227 0.000000000 8 7 0.000000123 -0.000000708 0.000000163 9 7 -0.000000149 -0.000000081 -0.000000020 10 7 -0.000000087 0.000000002 -0.000000077 11 6 -0.000000061 -0.000000428 0.000000198 12 6 0.000000458 -0.000000631 0.000000544 13 6 0.000000042 -0.000000690 0.000000179 14 6 -0.000000043 -0.000000100 0.000000032 15 6 0.000000279 0.000000047 -0.000000064 16 6 0.000000216 0.000000630 -0.000000071 17 6 0.000000585 0.000000983 -0.000000060 18 6 0.000000874 0.000000813 0.000000051 19 6 0.000001124 0.000000642 0.000000178 20 6 0.000000999 -0.000000023 0.000000265 21 6 0.000000109 -0.000000296 0.000000157 22 6 -0.000000260 -0.000000070 -0.000000099 23 6 -0.000000851 0.000000166 -0.000000316 24 6 -0.000000472 0.000000061 -0.000000137 25 6 -0.000000400 0.000000065 -0.000000118 26 6 -0.000000758 0.000000158 -0.000000260 27 6 -0.000000666 0.000000254 -0.000000209 28 6 -0.000000244 0.000000033 -0.000000074 29 6 0.000000071 -0.000000127 0.000000120 30 6 0.000000018 -0.000000090 0.000000036 31 6 -0.000000166 0.000000027 -0.000000078 32 1 -0.000000183 -0.000000146 -0.000000045 33 1 0.000000813 -0.000000773 0.000000413 34 1 -0.000000179 0.000000696 -0.000000228 35 1 0.000001134 0.000001170 0.000000059 36 1 0.000000300 -0.000000474 0.000000182 37 1 -0.000001170 0.000000294 -0.000000418 38 1 -0.000001080 0.000000274 -0.000000386 39 1 -0.000000939 0.000000267 -0.000000351 40 1 0.000000431 -0.000000218 0.000000163 41 1 0.000000293 -0.000000191 0.000000124 42 1 0.000000401 -0.000000862 0.000000315 43 1 -0.000000210 -0.000000943 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001379 RMS 0.000000460 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 0.000000033 Search for a local minimum. Step number 230 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -2.68D-11 DEPred=-2.31D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.53897175D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73537 0.26463 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 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-0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.818798D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681372 5.296132 7.291141 2 9 0 -1.137526 7.905046 3.756144 3 9 0 3.818380 9.714334 3.895168 4 8 0 3.133387 5.687218 4.876691 5 1 0 3.391134 5.429056 3.965709 6 7 0 5.358894 7.366256 0.981250 7 7 0 4.540788 5.973087 2.545036 8 7 0 5.011679 7.104850 3.122678 9 7 0 2.004548 7.550151 8.468184 10 7 0 -0.402257 9.353918 15.460028 11 6 0 4.769129 6.181540 1.262308 12 6 0 5.489064 7.920784 2.171436 13 6 0 4.924411 7.275520 4.563120 14 6 0 3.515674 7.001720 5.052188 15 6 0 2.372619 8.051836 4.905979 16 6 0 1.032756 7.532451 4.538642 17 6 0 0.076652 8.366377 4.096381 18 6 0 0.271851 9.799014 4.214821 19 6 0 1.548670 10.216420 4.189298 20 6 0 2.586000 9.405633 4.365757 21 6 0 3.013399 7.630605 6.283468 22 6 0 2.262695 6.939588 7.351495 23 6 0 1.047642 5.495999 8.873045 24 6 0 1.313248 6.747715 9.348476 25 6 0 0.937736 7.291092 10.666803 26 6 0 0.270510 6.511179 11.617393 27 6 0 -0.076354 7.036756 12.849121 28 6 0 0.242478 8.363437 13.153807 29 6 0 0.909697 9.151794 12.212975 30 6 0 1.251790 8.616349 10.983061 31 6 0 -0.114399 8.912075 14.430051 32 1 0 4.500555 5.453293 0.510662 33 1 0 5.907947 8.892226 2.387990 34 1 0 0.829457 6.475493 4.642602 35 1 0 -0.577634 10.416257 4.500419 36 1 0 3.614120 8.436792 6.691006 37 1 0 0.524773 4.685887 9.358419 38 1 0 0.017978 5.479818 11.399635 39 1 0 -0.593004 6.424969 13.579486 40 1 0 1.156551 10.180330 12.449751 41 1 0 1.768497 9.220248 10.247957 42 1 0 5.254259 8.281100 4.805019 43 1 0 5.585833 6.551652 5.046401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220041 0.000000 3 F 5.968246 5.277676 0.000000 4 O 2.844445 4.941162 4.201222 0.000000 5 H 3.741584 5.165579 4.307102 0.981309 0.000000 6 N 7.591068 7.084759 4.046922 4.790252 4.065934 7 N 5.582118 6.119027 4.042481 2.738450 1.906826 8 N 5.633693 6.233323 2.971550 2.935000 2.478942 9 N 2.563294 5.674672 5.374584 4.200431 5.166618 10 N 9.356166 11.816123 12.316236 11.745318 12.724532 11 C 6.831180 6.639147 4.507385 3.997971 3.126257 12 C 6.899182 6.813461 2.996542 4.225688 3.718795 13 C 4.677326 6.147731 2.759942 2.414291 2.473312 14 C 3.359555 4.914062 2.964557 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484158 2.966556 16 C 3.605285 2.336933 3.596439 2.816347 3.211614 17 C 4.712540 1.342690 3.982211 4.138889 4.430657 18 C 5.632623 2.404963 3.561912 5.053051 5.374803 19 C 5.817928 3.570116 2.343115 4.847423 5.134542 20 C 5.124864 4.060547 1.354810 3.793059 4.076941 21 C 2.870447 4.867531 3.270153 2.402118 3.218929 22 C 1.744284 5.041841 4.697400 2.907093 3.875387 23 C 1.715803 6.063097 7.088766 4.511956 5.438601 24 C 2.544649 6.214490 6.694407 4.943119 5.918670 25 C 3.990984 7.241606 7.747597 6.396772 7.375025 26 C 4.709917 8.107075 9.081869 7.369670 8.334119 27 C 6.083626 9.195773 10.124804 8.699617 9.670738 28 C 6.771235 9.509500 10.016705 9.166796 10.146219 29 C 6.299688 8.789966 8.829655 8.412441 9.382628 30 C 4.983840 7.644810 7.617820 7.029081 7.998679 31 C 8.201456 10.770014 11.273604 10.593136 11.572495 32 H 7.344889 6.952136 5.484224 4.581056 3.628878 33 H 7.405183 7.244658 2.704393 4.915679 4.562576 34 H 3.021823 2.588137 4.470169 2.446276 2.848754 35 H 6.253553 2.678359 4.492657 6.023045 6.396031 36 H 3.736232 5.610197 3.080673 3.329115 4.064904 37 H 2.446172 6.671710 8.122822 5.281422 6.152206 38 H 4.436253 8.101844 9.417601 7.231708 8.163578 39 H 6.781618 9.949130 11.138503 9.495731 10.454181 40 H 7.123348 9.274617 8.971253 9.024809 9.977321 41 H 4.914167 7.233144 6.693585 6.572346 7.514834 42 H 5.277913 6.488180 2.223452 3.351337 3.508537 43 H 4.675469 6.978538 3.801550 2.605867 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633500 6.149436 0.000000 10 N 15.709127 14.235895 13.659400 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206127 14.606445 13 C 3.609266 2.432316 1.453140 4.883703 12.305923 14 C 4.483624 2.897370 2.443701 3.775356 11.366888 15 C 4.979092 3.820497 3.322887 3.616141 10.990146 16 C 5.603403 4.325779 4.244952 4.047962 11.164841 17 C 6.213402 5.297454 5.185946 4.847234 11.416526 18 C 6.500177 5.970738 5.560329 5.113778 11.274183 19 C 5.738712 5.446305 4.776188 5.062182 11.470806 20 C 4.827307 4.349551 3.566898 4.539913 11.489787 21 C 5.803856 4.365335 3.776259 2.407746 9.942121 22 C 7.095669 5.406096 5.046495 1.298624 8.870134 23 C 9.185053 7.243851 7.167197 2.301982 7.770077 24 C 9.314522 7.569931 7.250276 1.377211 6.861947 25 C 10.647170 8.982327 8.575868 2.457462 5.387564 26 C 11.821605 10.041537 9.746348 3.742173 4.826969 27 C 13.057444 11.341232 10.977085 4.877123 3.506036 28 C 13.241723 11.693385 11.178231 5.071625 2.591408 29 C 12.212091 10.805463 10.180851 4.217513 3.507910 30 C 10.884267 9.434225 8.843473 2.833378 4.829401 31 C 14.601944 13.098168 12.545893 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599362 16.209133 33 H 2.146849 3.227252 2.130206 7.348909 14.522742 34 H 5.891923 4.292571 4.494133 4.143768 11.261402 35 H 7.545159 7.054327 6.641084 5.534021 11.012372 36 H 6.065608 4.910969 4.057118 2.556407 9.688557 37 H 10.036437 8.012955 8.054078 3.344586 7.738186 38 H 11.858617 9.955051 9.802336 4.101968 5.627792 39 H 13.965195 12.178633 11.883583 5.842834 3.485909 40 H 12.534162 11.280839 10.550586 4.846629 3.489213 41 H 10.109407 8.807079 8.109423 2.452047 5.647630 42 H 3.933077 3.308093 2.067046 4.951131 12.111001 43 H 4.152172 2.771945 2.082400 5.052842 12.335054 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075173 3.610773 1.516144 0.000000 15 C 4.745272 4.148148 2.689212 1.559069 0.000000 16 C 5.149739 5.060944 3.900204 2.590422 1.483215 17 C 5.901257 5.761786 4.990850 3.821352 2.454761 18 C 6.482975 5.909525 5.304304 4.364450 2.818431 19 C 5.934551 4.986825 4.492690 3.866262 2.424448 20 C 4.979180 3.930344 3.169306 2.667261 1.473139 21 C 5.513114 4.808527 2.595698 1.470995 1.576550 22 C 6.628352 6.181037 3.869447 2.619280 2.688815 23 C 8.499574 8.397463 6.063950 4.791381 4.901579 24 C 8.811912 8.385907 6.018198 4.834593 4.749608 25 C 10.215440 9.658280 7.290320 6.184933 5.985375 26 C 11.294867 10.883308 8.485621 7.339866 7.199691 27 C 12.588262 12.073456 9.681037 8.584641 8.373850 28 C 12.909647 12.179289 9.843981 8.843320 8.524157 29 C 11.984771 11.104887 8.840736 7.917753 7.532745 30 C 10.620406 9.802196 7.516756 6.550378 6.205309 31 C 14.307136 13.514996 11.199297 10.235781 9.880953 32 H 1.080485 3.134299 4.463472 4.898273 5.531668 33 H 3.148315 1.079842 2.883101 4.049066 4.420981 34 H 5.199405 5.468772 4.173129 2.767750 2.221615 35 H 7.550237 6.961062 6.335666 5.358982 3.802494 36 H 5.990908 4.920183 2.755597 2.180561 2.208130 37 H 9.262751 9.314584 7.004135 5.731684 5.879487 38 H 11.217453 11.002307 8.604393 7.405414 7.370698 39 H 13.435945 13.014324 10.604724 9.483074 9.309744 40 H 12.417727 11.380685 9.210518 8.390051 7.932075 41 H 9.948841 8.986737 6.786688 5.913587 5.501535 42 H 4.146601 2.668468 1.085590 2.172690 2.892509 43 H 3.888875 3.185798 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061696 3.635577 2.647831 22 C 3.126719 4.172562 4.688123 4.609442 3.885941 23 C 4.788988 5.656714 6.388806 6.668650 6.161772 24 C 4.881494 5.633271 6.062124 6.221291 5.788948 25 C 6.133647 6.713281 6.954217 7.133642 6.847718 26 C 7.192546 7.748868 8.099872 8.398756 8.144052 27 C 8.398803 8.854477 9.072069 9.367150 9.201476 28 C 8.691152 9.058944 9.053574 9.246734 9.154676 29 C 7.844284 8.196947 8.049609 8.119181 8.028279 30 C 6.538604 6.990694 6.940320 6.985956 6.796455 31 C 10.052825 10.349833 10.260934 10.456584 10.431959 32 H 5.707289 6.396433 7.105492 6.703236 5.843652 33 H 5.499253 6.099108 5.993760 4.899133 3.900062 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387564 4.376973 3.700229 2.720747 37 H 5.620607 6.437070 7.257040 7.639043 7.172959 38 H 7.233001 7.853228 8.386981 8.761700 8.454715 39 H 9.252376 9.702927 9.991451 10.350725 10.192312 40 H 8.343394 8.615997 8.291090 8.269833 8.245874 41 H 5.998854 6.436872 6.242888 6.143943 5.941629 42 H 4.295640 5.226572 5.241831 4.225632 2.928674 43 H 4.685114 5.877656 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472916 5.509851 4.953685 3.761356 2.419432 30 C 5.114796 4.125741 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704826 4.230439 32 H 6.346464 7.349427 9.047314 9.483745 10.918717 33 H 5.014464 6.460421 8.787085 8.611537 9.788022 34 H 2.965860 3.099622 4.347835 4.738503 6.080125 35 H 4.882073 5.318207 6.780142 6.366890 7.077237 36 H 1.084846 2.122314 4.471730 3.899890 4.927740 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853568 2.728393 2.737251 2.159563 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926185 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719562 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480838 6.206919 7.346632 43 H 3.051539 4.062906 6.029328 6.066406 7.330791 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418753 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254924 13.654642 12.787388 11.411860 33 H 11.073932 12.193847 12.177027 11.026342 9.779119 34 H 6.997242 8.275413 8.737819 8.029918 6.705450 35 H 8.162126 9.020705 8.931280 7.955786 6.972167 36 H 6.257555 7.314511 7.289797 6.190095 4.902508 37 H 2.915356 4.251228 5.292356 5.314224 4.314689 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624315 9.729923 9.737915 8.631984 7.368878 43 H 8.451759 9.652882 9.877451 8.943533 7.634844 31 32 33 34 35 31 C 0.000000 32 H 15.066863 0.000000 33 H 13.464037 4.163096 0.000000 34 H 10.130250 5.620923 6.059285 0.000000 35 H 10.053594 8.144764 6.989120 4.186854 0.000000 36 H 8.603521 6.919804 4.897450 3.974544 5.127158 37 H 6.632546 9.730290 9.760058 5.053163 7.592931 38 H 4.580539 11.775565 11.293628 6.878035 8.504256 39 H 2.671745 14.059966 13.175709 9.049522 9.917665 40 H 2.673083 13.269103 11.201519 8.647797 8.139714 41 H 4.596757 10.792081 8.889417 6.311536 6.322101 42 H 11.039107 5.196736 2.577365 4.781785 6.217931 43 H 11.230189 4.791362 3.556570 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621716 2.248051 0.000000 39 H 8.318562 4.700132 2.453234 0.000000 40 H 6.499439 6.335959 4.949131 4.294179 0.000000 41 H 4.083140 4.785243 4.287364 4.948672 2.478736 42 H 2.504246 7.485122 8.874390 10.706399 8.879202 43 H 3.185300 6.905716 8.515482 10.536016 9.359243 41 42 43 41 H 0.000000 42 H 6.531319 0.000000 43 H 6.982095 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185739 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572597325 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2651. Iteration 1 A*A^-1 deviation from orthogonality is 4.23D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2651. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2238 2146. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 2 cycles NFock= 2 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 -0.000000773 0.000000157 -0.000000246 2 9 0.000000281 0.000001403 -0.000000262 3 9 0.000000815 -0.000000283 0.000000384 4 8 -0.000000445 -0.000000075 -0.000000173 5 1 -0.000000501 -0.000000147 -0.000000085 6 7 0.000000487 -0.000000446 -0.000000064 7 7 -0.000000096 -0.000000049 0.000000018 8 7 0.000000081 -0.000000794 0.000000052 9 7 -0.000000119 -0.000000089 -0.000000057 10 7 -0.000000102 0.000000013 -0.000000066 11 6 -0.000000171 -0.000000562 0.000000306 12 6 0.000000483 -0.000000614 0.000000729 13 6 0.000000074 -0.000000690 0.000000108 14 6 -0.000000085 -0.000000137 0.000000083 15 6 0.000000262 0.000000073 -0.000000024 16 6 0.000000251 0.000000660 -0.000000052 17 6 0.000000607 0.000000861 -0.000000031 18 6 0.000000803 0.000000862 0.000000047 19 6 0.000001161 0.000000665 0.000000187 20 6 0.000001059 -0.000000115 0.000000224 21 6 0.000000096 -0.000000241 0.000000067 22 6 -0.000000244 -0.000000078 -0.000000087 23 6 -0.000000858 0.000000146 -0.000000311 24 6 -0.000000502 0.000000049 -0.000000107 25 6 -0.000000401 0.000000052 -0.000000127 26 6 -0.000000711 0.000000152 -0.000000249 27 6 -0.000000638 0.000000160 -0.000000214 28 6 -0.000000238 0.000000031 -0.000000112 29 6 0.000000059 -0.000000086 0.000000035 30 6 -0.000000014 -0.000000076 0.000000020 31 6 -0.000000179 0.000000056 0.000000005 32 1 -0.000000193 -0.000000149 -0.000000072 33 1 0.000000832 -0.000000776 0.000000397 34 1 -0.000000192 0.000000734 -0.000000223 35 1 0.000001133 0.000001170 0.000000050 36 1 0.000000281 -0.000000491 0.000000199 37 1 -0.000001176 0.000000304 -0.000000406 38 1 -0.000001042 0.000000266 -0.000000368 39 1 -0.000000905 0.000000259 -0.000000321 40 1 0.000000389 -0.000000194 0.000000159 41 1 0.000000252 -0.000000183 0.000000112 42 1 0.000000394 -0.000000873 0.000000315 43 1 -0.000000216 -0.000000926 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001403 RMS 0.000000462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000059 Search for a local minimum. Step number 231 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 2.59D-11 DEPred=-2.82D-12 R=-9.20D+00 Trust test=-9.20D+00 RLast= 1.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-6.76502553D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29440 0.70560 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 -0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 0.00000 -0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.758974D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681373 5.296131 7.291142 2 9 0 -1.137526 7.905049 3.756146 3 9 0 3.818383 9.714334 3.895169 4 8 0 3.133386 5.687218 4.876690 5 1 0 3.391132 5.429056 3.965709 6 7 0 5.358893 7.366255 0.981249 7 7 0 4.540786 5.973087 2.545036 8 7 0 5.011678 7.104849 3.122677 9 7 0 2.004549 7.550150 8.468185 10 7 0 -0.402260 9.353919 15.460027 11 6 0 4.769127 6.181539 1.262307 12 6 0 5.489064 7.920782 2.171435 13 6 0 4.924411 7.275519 4.563119 14 6 0 3.515675 7.001720 5.052188 15 6 0 2.372620 8.051836 4.905980 16 6 0 1.032757 7.532453 4.538644 17 6 0 0.076653 8.366380 4.096382 18 6 0 0.271854 9.799016 4.214822 19 6 0 1.548673 10.216422 4.189299 20 6 0 2.586002 9.405634 4.365758 21 6 0 3.013400 7.630604 6.283468 22 6 0 2.262696 6.939587 7.351495 23 6 0 1.047643 5.495998 8.873046 24 6 0 1.313249 6.747715 9.348476 25 6 0 0.937736 7.291091 10.666803 26 6 0 0.270515 6.511177 11.617394 27 6 0 -0.076350 7.036754 12.849122 28 6 0 0.242476 8.363437 13.153806 29 6 0 0.909691 9.151796 12.212973 30 6 0 1.251785 8.616351 10.983059 31 6 0 -0.114402 8.912075 14.430050 32 1 0 4.500551 5.453293 0.510661 33 1 0 5.907948 8.892224 2.387989 34 1 0 0.829456 6.475495 4.642604 35 1 0 -0.577631 10.416261 4.500420 36 1 0 3.614122 8.436791 6.691006 37 1 0 0.524774 4.685887 9.358419 38 1 0 0.017988 5.479814 11.399639 39 1 0 -0.592996 6.424966 13.579489 40 1 0 1.156541 10.180333 12.449747 41 1 0 1.768488 9.220251 10.247954 42 1 0 5.254261 8.281098 4.805018 43 1 0 5.585833 6.551650 5.046399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220042 0.000000 3 F 5.968245 5.277676 0.000000 4 O 2.844445 4.941162 4.201222 0.000000 5 H 3.741584 5.165578 4.307102 0.981309 0.000000 6 N 7.591068 7.084758 4.046922 4.790252 4.065935 7 N 5.582117 6.119027 4.042481 2.738450 1.906826 8 N 5.633692 6.233322 2.971550 2.934999 2.478942 9 N 2.563294 5.674671 5.374584 4.200431 5.166618 10 N 9.356166 11.816119 12.316235 11.745318 12.724532 11 C 6.831180 6.639146 4.507384 3.997971 3.126257 12 C 6.899181 6.813461 2.996542 4.225688 3.718795 13 C 4.677326 6.147731 2.759941 2.414291 2.473312 14 C 3.359555 4.914062 2.964557 1.380167 1.915521 15 C 3.709546 3.696591 2.424019 2.484158 2.966556 16 C 3.605285 2.336933 3.596439 2.816347 3.211614 17 C 4.712541 1.342690 3.982211 4.138889 4.430656 18 C 5.632625 2.404963 3.561912 5.053051 5.374803 19 C 5.817929 3.570116 2.343115 4.847423 5.134542 20 C 5.124864 4.060547 1.354810 3.793059 4.076941 21 C 2.870447 4.867531 3.270152 2.402118 3.218929 22 C 1.744284 5.041841 4.697400 2.907093 3.875386 23 C 1.715803 6.063097 7.088766 4.511956 5.438601 24 C 2.544649 6.214489 6.694407 4.943119 5.918669 25 C 3.990984 7.241604 7.747596 6.396772 7.375025 26 C 4.709917 8.107076 9.081869 7.369670 8.334118 27 C 6.083626 9.195773 10.124804 8.699616 9.670737 28 C 6.771235 9.509497 10.016705 9.166796 10.146219 29 C 6.299688 8.789960 8.829654 8.412441 9.382628 30 C 4.983840 7.644804 7.617819 7.029081 7.998679 31 C 8.201456 10.770010 11.273603 10.593135 11.572495 32 H 7.344888 6.952136 5.484224 4.581056 3.628878 33 H 7.405182 7.244658 2.704393 4.915678 4.562576 34 H 3.021823 2.588137 4.470169 2.446276 2.848754 35 H 6.253555 2.678359 4.492657 6.023045 6.396030 36 H 3.736231 5.610197 3.080672 3.329115 4.064904 37 H 2.446172 6.671710 8.122822 5.281421 6.152206 38 H 4.436253 8.101850 9.417602 7.231707 8.163578 39 H 6.781618 9.949132 11.138503 9.495731 10.454180 40 H 7.123348 9.274608 8.971252 9.024810 9.977321 41 H 4.914167 7.233135 6.693583 6.572347 7.514834 42 H 5.277913 6.488180 2.223451 3.351337 3.508537 43 H 4.675468 6.978538 3.801550 2.605867 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633500 6.149436 0.000000 10 N 15.709128 14.235896 13.659401 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838409 15.439640 12 C 1.319465 2.198255 1.341084 7.206127 14.606445 13 C 3.609266 2.432315 1.453140 4.883703 12.305924 14 C 4.483624 2.897370 2.443701 3.775356 11.366889 15 C 4.979092 3.820497 3.322887 3.616140 10.990145 16 C 5.603404 4.325779 4.244952 4.047960 11.164838 17 C 6.213402 5.297453 5.185946 4.847233 11.416523 18 C 6.500176 5.970737 5.560328 5.113778 11.274181 19 C 5.738711 5.446304 4.776188 5.062182 11.470804 20 C 4.827306 4.349550 3.566898 4.539913 11.489786 21 C 5.803856 4.365335 3.776259 2.407746 9.942121 22 C 7.095669 5.406095 5.046495 1.298624 8.870134 23 C 9.185052 7.243850 7.167197 2.301982 7.770076 24 C 9.314522 7.569931 7.250276 1.377212 6.861947 25 C 10.647170 8.982327 8.575868 2.457462 5.387564 26 C 11.821605 10.041536 9.746347 3.742173 4.826969 27 C 13.057444 11.341232 10.977085 4.877123 3.506036 28 C 13.241723 11.693385 11.178232 5.071625 2.591408 29 C 12.212091 10.805464 10.180852 4.217513 3.507910 30 C 10.884268 9.434226 8.843474 2.833378 4.829401 31 C 14.601944 13.098168 12.545893 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599362 16.209132 33 H 2.146849 3.227252 2.130206 7.348909 14.522743 34 H 5.891924 4.292572 4.494134 4.143766 11.261398 35 H 7.545158 7.054326 6.641084 5.534022 11.012371 36 H 6.065608 4.910969 4.057118 2.556408 9.688558 37 H 10.036436 8.012954 8.054077 3.344586 7.738186 38 H 11.858616 9.955050 9.802335 4.101968 5.627792 39 H 13.965195 12.178632 11.883582 5.842834 3.485909 40 H 12.534163 11.280840 10.550588 4.846629 3.489213 41 H 10.109408 8.807080 8.109425 2.452048 5.647630 42 H 3.933077 3.308093 2.067046 4.951131 12.111002 43 H 4.152172 2.771945 2.082400 5.052842 12.335056 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075173 3.610772 1.516144 0.000000 15 C 4.745272 4.148148 2.689212 1.559069 0.000000 16 C 5.149739 5.060944 3.900203 2.590422 1.483215 17 C 5.901256 5.761786 4.990850 3.821352 2.454760 18 C 6.482974 5.909524 5.304304 4.364450 2.818431 19 C 5.934550 4.986824 4.492690 3.866262 2.424449 20 C 4.979179 3.930344 3.169305 2.667260 1.473139 21 C 5.513114 4.808527 2.595698 1.470995 1.576550 22 C 6.628351 6.181037 3.869446 2.619280 2.688815 23 C 8.499573 8.397463 6.063950 4.791381 4.901579 24 C 8.811912 8.385907 6.018198 4.834593 4.749608 25 C 10.215439 9.658280 7.290320 6.184933 5.985374 26 C 11.294866 10.883308 8.485621 7.339866 7.199692 27 C 12.588262 12.073456 9.681036 8.584641 8.373850 28 C 12.909647 12.179289 9.843982 8.843320 8.524156 29 C 11.984771 11.104887 8.840738 7.917753 7.532743 30 C 10.620406 9.802197 7.516757 6.550379 6.205307 31 C 14.307136 13.514997 11.199298 10.235781 9.880952 32 H 1.080485 3.134299 4.463472 4.898273 5.531667 33 H 3.148315 1.079842 2.883101 4.049066 4.420981 34 H 5.199406 5.468772 4.173129 2.767750 2.221615 35 H 7.550236 6.961061 6.335666 5.358982 3.802494 36 H 5.990908 4.920183 2.755597 2.180561 2.208130 37 H 9.262750 9.314583 7.004135 5.731684 5.879487 38 H 11.217453 11.002306 8.604391 7.405413 7.370699 39 H 13.435944 13.014323 10.604723 9.483074 9.309745 40 H 12.417727 11.380686 9.210521 8.390052 7.932072 41 H 9.948842 8.986738 6.786691 5.913588 5.501532 42 H 4.146601 2.668467 1.085590 2.172690 2.892509 43 H 3.888875 3.185797 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755341 2.366037 1.343558 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734862 4.061697 3.635577 2.647831 22 C 3.126719 4.172562 4.688124 4.609442 3.885941 23 C 4.788988 5.656715 6.388807 6.668651 6.161772 24 C 4.881493 5.633270 6.062124 6.221291 5.788948 25 C 6.133646 6.713280 6.954217 7.133643 6.847717 26 C 7.192547 7.748870 8.099874 8.398758 8.144053 27 C 8.398803 8.854477 9.072071 9.367151 9.201477 28 C 8.691150 9.058942 9.053573 9.246734 9.154675 29 C 7.844281 8.196942 8.049605 8.119179 8.028277 30 C 6.538600 6.990689 6.940316 6.985953 6.796453 31 C 10.052823 10.349830 10.260933 10.456583 10.431959 32 H 5.707289 6.396432 7.105491 6.703235 5.843652 33 H 5.499253 6.099108 5.993759 4.899132 3.900062 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387564 4.376974 3.700230 2.720747 37 H 5.620606 6.437070 7.257041 7.639044 7.172959 38 H 7.233003 7.853233 8.386987 8.761704 8.454717 39 H 9.252377 9.702929 9.991455 10.350727 10.192313 40 H 8.343389 8.615990 8.291083 8.269829 8.245871 41 H 5.998848 6.436865 6.242880 6.143938 5.941626 42 H 4.295640 5.226572 5.241831 4.225632 2.928674 43 H 4.685114 5.877656 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472916 5.509851 4.953685 3.761356 2.419432 30 C 5.114796 4.125741 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704826 4.230439 32 H 6.346464 7.349427 9.047313 9.483744 10.918716 33 H 5.014464 6.460421 8.787085 8.611537 9.788022 34 H 2.965859 3.099621 4.347834 4.738502 6.080123 35 H 4.882074 5.318209 6.780144 6.366891 7.077238 36 H 1.084846 2.122314 4.471730 3.899890 4.927740 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306631 4.853568 2.728393 2.737251 2.159563 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926185 6.141513 5.894713 4.628747 3.402129 41 H 4.449037 3.719562 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480838 6.206920 7.346633 43 H 3.051539 4.062905 6.029327 6.066406 7.330792 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254924 13.654642 12.787388 11.411859 33 H 11.073931 12.193847 12.177027 11.026343 9.779120 34 H 6.997242 8.275412 8.737816 8.029914 6.705446 35 H 8.162130 9.020708 8.931279 7.955782 6.972162 36 H 6.257555 7.314511 7.289798 6.190096 4.902509 37 H 2.915356 4.251228 5.292356 5.314224 4.314689 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624315 9.729923 9.737917 8.631986 7.368880 43 H 8.451758 9.652882 9.877453 8.943536 7.634847 31 32 33 34 35 31 C 0.000000 32 H 15.066863 0.000000 33 H 13.464038 4.163097 0.000000 34 H 10.130247 5.620924 6.059286 0.000000 35 H 10.053592 8.144763 6.989119 4.186854 0.000000 36 H 8.603522 6.919804 4.897450 3.974544 5.127159 37 H 6.632545 9.730290 9.760058 5.053162 7.592933 38 H 4.580539 11.775565 11.293627 6.878037 8.504263 39 H 2.671745 14.059966 13.175709 9.049522 9.917669 40 H 2.673083 13.269103 11.201521 8.647791 8.139706 41 H 4.596757 10.792081 8.889419 6.311530 6.322093 42 H 11.039108 5.196735 2.577365 4.781785 6.217931 43 H 11.230191 4.791362 3.556570 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621715 2.248051 0.000000 39 H 8.318562 4.700132 2.453234 0.000000 40 H 6.499441 6.335959 4.949131 4.294179 0.000000 41 H 4.083142 4.785243 4.287364 4.948672 2.478736 42 H 2.504246 7.485122 8.874388 10.706399 8.879205 43 H 3.185300 6.905716 8.515479 10.536014 9.359248 41 42 43 41 H 0.000000 42 H 6.531322 0.000000 43 H 6.982100 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185740 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3573301899 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2622 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1189 250. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 2 cycles NFock= 2 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 -0.000000799 0.000000159 -0.000000247 2 9 0.000000328 0.000001394 -0.000000270 3 9 0.000000856 -0.000000261 0.000000381 4 8 -0.000000447 -0.000000118 -0.000000151 5 1 -0.000000476 -0.000000140 -0.000000086 6 7 0.000000489 -0.000000401 0.000000088 7 7 -0.000000074 -0.000000190 0.000000058 8 7 0.000000088 -0.000000687 0.000000020 9 7 -0.000000103 -0.000000104 -0.000000049 10 7 -0.000000040 -0.000000005 -0.000000071 11 6 -0.000000085 -0.000000538 0.000000241 12 6 0.000000422 -0.000000603 0.000000574 13 6 0.000000080 -0.000000689 0.000000115 14 6 -0.000000105 -0.000000164 0.000000085 15 6 0.000000276 0.000000097 0.000000008 16 6 0.000000221 0.000000641 -0.000000092 17 6 0.000000564 0.000000871 -0.000000050 18 6 0.000000856 0.000000887 0.000000069 19 6 0.000001145 0.000000562 0.000000205 20 6 0.000000965 -0.000000018 0.000000203 21 6 0.000000078 -0.000000221 0.000000107 22 6 -0.000000256 -0.000000072 -0.000000083 23 6 -0.000000861 0.000000173 -0.000000307 24 6 -0.000000512 0.000000035 -0.000000120 25 6 -0.000000416 0.000000047 -0.000000136 26 6 -0.000000849 0.000000209 -0.000000322 27 6 -0.000000772 0.000000108 -0.000000306 28 6 -0.000000223 0.000000012 -0.000000123 29 6 0.000000250 -0.000000094 0.000000021 30 6 0.000000114 -0.000000130 0.000000054 31 6 -0.000000249 0.000000115 0.000000126 32 1 -0.000000179 -0.000000165 -0.000000064 33 1 0.000000792 -0.000000807 0.000000393 34 1 -0.000000185 0.000000710 -0.000000233 35 1 0.000001130 0.000001163 0.000000054 36 1 0.000000277 -0.000000483 0.000000198 37 1 -0.000001167 0.000000312 -0.000000407 38 1 -0.000001132 0.000000307 -0.000000402 39 1 -0.000000989 0.000000288 -0.000000342 40 1 0.000000479 -0.000000206 0.000000209 41 1 0.000000325 -0.000000212 0.000000153 42 1 0.000000398 -0.000000845 0.000000319 43 1 -0.000000211 -0.000000937 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001394 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000521 RMS 0.000000112 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= 4.59D-11 DEPred=-4.76D-12 R=-9.65D+00 Trust test=-9.65D+00 RLast= 1.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-3.79088857D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28073 0.71927 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 -0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 0.00000 2.60814 R7 2.55663 0.00000 -0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49342 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.663808D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681372 5.296132 7.291141 2 9 0 -1.137527 7.905045 3.756144 3 9 0 3.818380 9.714333 3.895167 4 8 0 3.133386 5.687218 4.876691 5 1 0 3.391132 5.429056 3.965709 6 7 0 5.358898 7.366255 0.981250 7 7 0 4.540785 5.973089 2.545036 8 7 0 5.011678 7.104850 3.122678 9 7 0 2.004547 7.550151 8.468184 10 7 0 -0.402254 9.353917 15.460029 11 6 0 4.769129 6.181540 1.262308 12 6 0 5.489069 7.920782 2.171437 13 6 0 4.924410 7.275521 4.563120 14 6 0 3.515674 7.001721 5.052188 15 6 0 2.372618 8.051835 4.905978 16 6 0 1.032756 7.532451 4.538642 17 6 0 0.076651 8.366377 4.096381 18 6 0 0.271851 9.799014 4.214820 19 6 0 1.548670 10.216420 4.189297 20 6 0 2.586000 9.405633 4.365756 21 6 0 3.013398 7.630605 6.283467 22 6 0 2.262694 6.939588 7.351494 23 6 0 1.047642 5.495999 8.873045 24 6 0 1.313247 6.747716 9.348476 25 6 0 0.937735 7.291092 10.666802 26 6 0 0.270511 6.511178 11.617393 27 6 0 -0.076353 7.036756 12.849121 28 6 0 0.242478 8.363437 13.153807 29 6 0 0.909696 9.151795 12.212975 30 6 0 1.251788 8.616350 10.983061 31 6 0 -0.114398 8.912075 14.430052 32 1 0 4.500553 5.453295 0.510662 33 1 0 5.907955 8.892223 2.387991 34 1 0 0.829456 6.475493 4.642602 35 1 0 -0.577635 10.416257 4.500418 36 1 0 3.614119 8.436793 6.691006 37 1 0 0.524774 4.685887 9.358419 38 1 0 0.017980 5.479817 11.399636 39 1 0 -0.593001 6.424968 13.579487 40 1 0 1.156550 10.180330 12.449751 41 1 0 1.768494 9.220249 10.247956 42 1 0 5.254259 8.281100 4.805019 43 1 0 5.585833 6.551653 5.046401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220041 0.000000 3 F 5.968245 5.277676 0.000000 4 O 2.844445 4.941162 4.201222 0.000000 5 H 3.741584 5.165577 4.307101 0.981309 0.000000 6 N 7.591069 7.084763 4.046922 4.790253 4.065936 7 N 5.582117 6.119024 4.042478 2.738450 1.906826 8 N 5.633692 6.233323 2.971549 2.935000 2.478943 9 N 2.563294 5.674672 5.374585 4.200431 5.166618 10 N 9.356167 11.816124 12.316237 11.745318 12.724532 11 C 6.831180 6.639147 4.507383 3.997971 3.126258 12 C 6.899182 6.813466 2.996544 4.225689 3.718797 13 C 4.677326 6.147731 2.759941 2.414291 2.473312 14 C 3.359555 4.914062 2.964557 1.380167 1.915521 15 C 3.709546 3.696591 2.424018 2.484158 2.966555 16 C 3.605285 2.336933 3.596439 2.816347 3.211613 17 C 4.712540 1.342690 3.982211 4.138889 4.430656 18 C 5.632624 2.404963 3.561912 5.053051 5.374802 19 C 5.817928 3.570116 2.343114 4.847423 5.134541 20 C 5.124864 4.060547 1.354810 3.793059 4.076940 21 C 2.870447 4.867531 3.270153 2.402118 3.218929 22 C 1.744284 5.041840 4.697400 2.907093 3.875386 23 C 1.715803 6.063097 7.088766 4.511956 5.438600 24 C 2.544649 6.214490 6.694407 4.943119 5.918669 25 C 3.990984 7.241606 7.747597 6.396772 7.375024 26 C 4.709917 8.107075 9.081869 7.369670 8.334118 27 C 6.083626 9.195774 10.124804 8.699616 9.670737 28 C 6.771235 9.509501 10.016706 9.166796 10.146219 29 C 6.299688 8.789966 8.829656 8.412440 9.382627 30 C 4.983840 7.644809 7.617821 7.029081 7.998678 31 C 8.201456 10.770015 11.273605 10.593135 11.572495 32 H 7.344889 6.952135 5.484222 4.581056 3.628878 33 H 7.405184 7.244665 2.704398 4.915680 4.562577 34 H 3.021823 2.588137 4.470169 2.446276 2.848753 35 H 6.253554 2.678359 4.492657 6.023045 6.396030 36 H 3.736231 5.610196 3.080673 3.329115 4.064904 37 H 2.446172 6.671710 8.122822 5.281421 6.152205 38 H 4.436253 8.101845 9.417602 7.231707 8.163578 39 H 6.781618 9.949131 11.138504 9.495731 10.454180 40 H 7.123348 9.274616 8.971254 9.024809 9.977321 41 H 4.914167 7.233142 6.693585 6.572346 7.514834 42 H 5.277913 6.488180 2.223452 3.351337 3.508538 43 H 4.675468 6.978538 3.801550 2.605867 2.691622 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355099 0.000000 9 N 8.206075 6.633499 6.149436 0.000000 10 N 15.709129 14.235894 13.659400 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838409 15.439640 12 C 1.319466 2.198255 1.341084 7.206128 14.606445 13 C 3.609266 2.432315 1.453140 4.883702 12.305922 14 C 4.483625 2.897369 2.443701 3.775356 11.366888 15 C 4.979094 3.820495 3.322887 3.616141 10.990147 16 C 5.603407 4.325776 4.244953 4.047961 11.164842 17 C 6.213406 5.297451 5.185946 4.847233 11.416527 18 C 6.500180 5.970735 5.560329 5.113778 11.274185 19 C 5.738715 5.446302 4.776188 5.062182 11.470807 20 C 4.827309 4.349547 3.566898 4.539914 11.489788 21 C 5.803857 4.365333 3.776259 2.407746 9.942121 22 C 7.095670 5.406094 5.046495 1.298624 8.870134 23 C 9.185054 7.243850 7.167197 2.301982 7.770077 24 C 9.314523 7.569930 7.250276 1.377212 6.861947 25 C 10.647171 8.982326 8.575868 2.457462 5.387564 26 C 11.821606 10.041535 9.746348 3.742173 4.826969 27 C 13.057445 11.341231 10.977085 4.877123 3.506036 28 C 13.241724 11.693384 11.178231 5.071625 2.591408 29 C 12.212092 10.805462 10.180851 4.217513 3.507910 30 C 10.884268 9.434224 8.843473 2.833378 4.829401 31 C 14.601945 13.098167 12.545893 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599361 16.209132 33 H 2.146849 3.227252 2.130206 7.348911 14.522743 34 H 5.891926 4.292569 4.494134 4.143767 11.261402 35 H 7.545162 7.054323 6.641084 5.534022 11.012375 36 H 6.065609 4.910968 4.057118 2.556407 9.688558 37 H 10.036438 8.012954 8.054077 3.344586 7.738187 38 H 11.858618 9.955050 9.802336 4.101968 5.627792 39 H 13.965196 12.178632 11.883582 5.842834 3.485910 40 H 12.534163 11.280838 10.550587 4.846629 3.489213 41 H 10.109408 8.807078 8.109423 2.452047 5.647630 42 H 3.933077 3.308093 2.067046 4.951131 12.111000 43 H 4.152171 2.771947 2.082400 5.052841 12.335053 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075173 3.610774 1.516144 0.000000 15 C 4.745271 4.148151 2.689212 1.559068 0.000000 16 C 5.149739 5.060947 3.900203 2.590422 1.483215 17 C 5.901256 5.761790 4.990850 3.821352 2.454760 18 C 6.482974 5.909529 5.304304 4.364450 2.818431 19 C 5.934550 4.986828 4.492689 3.866262 2.424449 20 C 4.979178 3.930347 3.169305 2.667260 1.473139 21 C 5.513114 4.808528 2.595698 1.470995 1.576550 22 C 6.628351 6.181038 3.869446 2.619280 2.688815 23 C 8.499574 8.397464 6.063950 4.791381 4.901580 24 C 8.811912 8.385908 6.018198 4.834593 4.749609 25 C 10.215439 9.658280 7.290320 6.184933 5.985375 26 C 11.294866 10.883309 8.485621 7.339866 7.199692 27 C 12.588262 12.073457 9.681036 8.584641 8.373850 28 C 12.909647 12.179290 9.843980 8.843320 8.524158 29 C 11.984771 11.104887 8.840736 7.917753 7.532745 30 C 10.620406 9.802197 7.516755 6.550378 6.205310 31 C 14.307136 13.514997 11.199297 10.235781 9.880954 32 H 1.080485 3.134299 4.463472 4.898272 5.531666 33 H 3.148315 1.079842 2.883101 4.049068 4.420986 34 H 5.199405 5.468775 4.173129 2.767750 2.221615 35 H 7.550236 6.961066 6.335666 5.358982 3.802494 36 H 5.990907 4.920183 2.755597 2.180561 2.208130 37 H 9.262751 9.314584 7.004134 5.731684 5.879487 38 H 11.217453 11.002308 8.604392 7.405414 7.370698 39 H 13.435944 13.014324 10.604723 9.483074 9.309745 40 H 12.417726 11.380686 9.210518 8.390051 7.932075 41 H 9.948841 8.986738 6.786688 5.913587 5.501535 42 H 4.146601 2.668467 1.085590 2.172690 2.892509 43 H 3.888875 3.185796 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755341 2.366037 1.343558 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061697 3.635577 2.647831 22 C 3.126719 4.172562 4.688123 4.609442 3.885941 23 C 4.788988 5.656714 6.388807 6.668651 6.161772 24 C 4.881494 5.633271 6.062124 6.221291 5.788948 25 C 6.133647 6.713281 6.954218 7.133643 6.847718 26 C 7.192546 7.748869 8.099873 8.398757 8.144052 27 C 8.398803 8.854477 9.072071 9.367151 9.201477 28 C 8.691153 9.058944 9.053575 9.246736 9.154677 29 C 7.844284 8.196947 8.049610 8.119182 8.028279 30 C 6.538604 6.990693 6.940321 6.985957 6.796456 31 C 10.052826 10.349833 10.260936 10.456585 10.431961 32 H 5.707288 6.396431 7.105490 6.703233 5.843650 33 H 5.499259 6.099115 5.993767 4.899139 3.900068 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376973 3.700229 2.720747 37 H 5.620607 6.437070 7.257041 7.639043 7.172959 38 H 7.233001 7.853229 8.386983 8.761701 8.454716 39 H 9.252377 9.702928 9.991453 10.350726 10.192313 40 H 8.343394 8.615997 8.291090 8.269834 8.245875 41 H 5.998853 6.436871 6.242887 6.143943 5.941630 42 H 4.295640 5.226572 5.241830 4.225632 2.928674 43 H 4.685114 5.877656 6.282936 5.519405 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472916 5.509851 4.953685 3.761356 2.419432 30 C 5.114796 4.125741 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704826 4.230439 32 H 6.346463 7.349427 9.047313 9.483744 10.918716 33 H 5.014466 6.460423 8.787087 8.611538 9.788024 34 H 2.965860 3.099621 4.347834 4.738503 6.080125 35 H 4.882073 5.318208 6.780143 6.366891 7.077239 36 H 1.084846 2.122314 4.471730 3.899890 4.927740 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306631 4.853568 2.728393 2.737251 2.159563 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926185 6.141513 5.894713 4.628747 3.402129 41 H 4.449037 3.719562 4.034854 2.670156 2.141784 42 H 2.762320 4.151343 6.480837 6.206919 7.346632 43 H 3.051539 4.062905 6.029327 6.066405 7.330791 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418753 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254924 13.654642 12.787388 11.411859 33 H 11.073933 12.193848 12.177028 11.026344 9.779121 34 H 6.997242 8.275413 8.737819 8.029917 6.705449 35 H 8.162128 9.020708 8.931282 7.955788 6.972167 36 H 6.257555 7.314511 7.289797 6.190095 4.902508 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624315 9.729923 9.737915 8.631984 7.368878 43 H 8.451758 9.652881 9.877450 8.943532 7.634844 31 32 33 34 35 31 C 0.000000 32 H 15.066863 0.000000 33 H 13.464039 4.163097 0.000000 34 H 10.130250 5.620923 6.059290 0.000000 35 H 10.053596 8.144762 6.989127 4.186854 0.000000 36 H 8.603521 6.919803 4.897452 3.974544 5.127158 37 H 6.632546 9.730290 9.760060 5.053163 7.592933 38 H 4.580539 11.775565 11.293629 6.878036 8.504259 39 H 2.671745 14.059966 13.175711 9.049522 9.917668 40 H 2.673083 13.269102 11.201521 8.647796 8.139715 41 H 4.596757 10.792080 8.889420 6.311535 6.322101 42 H 11.039107 5.196735 2.577365 4.781785 6.217930 43 H 11.230188 4.791363 3.556567 4.774093 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621716 2.248051 0.000000 39 H 8.318562 4.700132 2.453234 0.000000 40 H 6.499440 6.335959 4.949132 4.294179 0.000000 41 H 4.083140 4.785243 4.287364 4.948672 2.478736 42 H 2.504246 7.485121 8.874389 10.706399 8.879202 43 H 3.185299 6.905715 8.515481 10.536014 9.359243 41 42 43 41 H 0.000000 42 H 6.531319 0.000000 43 H 6.982095 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185739 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572854004 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000002 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1688 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3032. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2836 100. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000818 0.000000085 -0.000000260 2 9 0.000000455 0.000001440 -0.000000199 3 9 0.000001095 -0.000000238 0.000000303 4 8 -0.000000508 -0.000000194 -0.000000068 5 1 -0.000000460 -0.000000111 -0.000000145 6 7 0.000000316 -0.000000491 0.000000473 7 7 -0.000000211 -0.000000632 0.000000042 8 7 0.000000175 -0.000000455 0.000000284 9 7 -0.000000142 -0.000000093 0.000000007 10 7 -0.000000147 0.000000072 0.000000065 11 6 0.000000091 -0.000000152 -0.000000067 12 6 0.000000509 -0.000000648 -0.000000061 13 6 0.000000103 -0.000000719 0.000000239 14 6 -0.000000054 -0.000000296 0.000000027 15 6 0.000000369 0.000000117 0.000000143 16 6 0.000000123 0.000000587 -0.000000125 17 6 0.000000351 0.000001013 -0.000000169 18 6 0.000001124 0.000000966 0.000000095 19 6 0.000001020 0.000000303 0.000000231 20 6 0.000000585 0.000000284 0.000000170 21 6 0.000000068 -0.000000202 0.000000069 22 6 -0.000000266 -0.000000072 -0.000000008 23 6 -0.000000849 0.000000195 -0.000000298 24 6 -0.000000467 0.000000030 -0.000000187 25 6 -0.000000394 0.000000027 -0.000000133 26 6 -0.000000749 0.000000180 -0.000000209 27 6 -0.000000629 0.000000288 -0.000000200 28 6 -0.000000276 0.000000072 0.000000007 29 6 0.000000022 -0.000000167 0.000000134 30 6 0.000000009 -0.000000049 0.000000062 31 6 -0.000000063 -0.000000114 -0.000000380 32 1 -0.000000192 -0.000000153 0.000000029 33 1 0.000000769 -0.000000835 0.000000449 34 1 -0.000000198 0.000000598 -0.000000207 35 1 0.000001149 0.000001127 0.000000047 36 1 0.000000315 -0.000000438 0.000000215 37 1 -0.000001169 0.000000321 -0.000000416 38 1 -0.000001065 0.000000276 -0.000000386 39 1 -0.000000912 0.000000278 -0.000000367 40 1 0.000000411 -0.000000223 0.000000150 41 1 0.000000271 -0.000000197 0.000000118 42 1 0.000000419 -0.000000783 0.000000323 43 1 -0.000000178 -0.000000998 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001440 RMS 0.000000461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000046 Search for a local minimum. Step number 233 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -2.00D-11 DEPred=-8.66D-12 R= 2.31D+00 Trust test= 2.31D+00 RLast= 1.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.81014753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.97104 0.02896 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 -0.00000 0.00000 0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49342 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 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0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 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 0.000006 0.000004 NO Predicted change in Energy=-3.670575D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681371 5.296132 7.291140 2 9 0 -1.137525 7.905049 3.756143 3 9 0 3.818383 9.714336 3.895172 4 8 0 3.133386 5.687218 4.876690 5 1 0 3.391137 5.429055 3.965710 6 7 0 5.358884 7.366256 0.981248 7 7 0 4.540797 5.973081 2.545039 8 7 0 5.011679 7.104849 3.122678 9 7 0 2.004549 7.550150 8.468185 10 7 0 -0.402258 9.353918 15.460027 11 6 0 4.769132 6.181534 1.262310 12 6 0 5.489053 7.920786 2.171433 13 6 0 4.924412 7.275520 4.563120 14 6 0 3.515675 7.001721 5.052188 15 6 0 2.372620 8.051837 4.905980 16 6 0 1.032757 7.532453 4.538643 17 6 0 0.076654 8.366380 4.096381 18 6 0 0.271854 9.799016 4.214822 19 6 0 1.548673 10.216423 4.189299 20 6 0 2.586002 9.405635 4.365759 21 6 0 3.013400 7.630604 6.283468 22 6 0 2.262696 6.939587 7.351495 23 6 0 1.047641 5.495999 8.873044 24 6 0 1.313248 6.747715 9.348476 25 6 0 0.937736 7.291091 10.666803 26 6 0 0.270511 6.511178 11.617393 27 6 0 -0.076353 7.036755 12.849121 28 6 0 0.242477 8.363437 13.153806 29 6 0 0.909696 9.151794 12.212974 30 6 0 1.251789 8.616349 10.983061 31 6 0 -0.114400 8.912075 14.430051 32 1 0 4.500563 5.453284 0.510666 33 1 0 5.907927 8.892233 2.387985 34 1 0 0.829457 6.475495 4.642602 35 1 0 -0.577632 10.416260 4.500419 36 1 0 3.614121 8.436792 6.691007 37 1 0 0.524770 4.685888 9.358418 38 1 0 0.017980 5.479817 11.399636 39 1 0 -0.593002 6.424968 13.579487 40 1 0 1.156549 10.180330 12.449750 41 1 0 1.768495 9.220248 10.247956 42 1 0 5.254261 8.281099 4.805018 43 1 0 5.585834 6.551652 5.046400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220041 0.000000 3 F 5.968245 5.277676 0.000000 4 O 2.844446 4.941162 4.201223 0.000000 5 H 3.741585 5.165583 4.307105 0.981309 0.000000 6 N 7.591064 7.084749 4.046922 4.790247 4.065930 7 N 5.582119 6.119037 4.042491 2.738451 1.906827 8 N 5.633692 6.233322 2.971553 2.934999 2.478940 9 N 2.563294 5.674674 5.374583 4.200432 5.166619 10 N 9.356166 11.816122 12.316232 11.745318 12.724532 11 C 6.831179 6.639150 4.507392 3.997969 3.126255 12 C 6.899178 6.813449 2.996537 4.225684 3.718791 13 C 4.677327 6.147730 2.759941 2.414291 2.473310 14 C 3.359556 4.914062 2.964557 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484158 2.966559 16 C 3.605284 2.336933 3.596440 2.816347 3.211618 17 C 4.712540 1.342690 3.982212 4.138889 4.430661 18 C 5.632623 2.404962 3.561912 5.053051 5.374807 19 C 5.817928 3.570116 2.343115 4.847423 5.134546 20 C 5.124864 4.060547 1.354810 3.793059 4.076944 21 C 2.870447 4.867532 3.270151 2.402118 3.218930 22 C 1.744284 5.041842 4.697399 2.907093 3.875387 23 C 1.715803 6.063097 7.088765 4.511956 5.438602 24 C 2.544649 6.214491 6.694405 4.943119 5.918670 25 C 3.990984 7.241607 7.747594 6.396772 7.375025 26 C 4.709917 8.107077 9.081867 7.369670 8.334119 27 C 6.083626 9.195774 10.124801 8.699617 9.670738 28 C 6.771235 9.509500 10.016702 9.166796 10.146219 29 C 6.299688 8.789965 8.829651 8.412441 9.382628 30 C 4.983840 7.644809 7.617817 7.029081 7.998679 31 C 8.201456 10.770013 11.273600 10.593136 11.572495 32 H 7.344888 6.952144 5.484234 4.581055 3.628876 33 H 7.405178 7.244638 2.704378 4.915673 4.562571 34 H 3.021823 2.588137 4.470170 2.446276 2.848758 35 H 6.253553 2.678359 4.492657 6.023045 6.396035 36 H 3.736232 5.610197 3.080671 3.329115 4.064904 37 H 2.446172 6.671709 8.122821 5.281423 6.152207 38 H 4.436253 8.101847 9.417600 7.231708 8.163579 39 H 6.781618 9.949132 11.138501 9.495732 10.454181 40 H 7.123348 9.274615 8.971249 9.024809 9.977321 41 H 4.914167 7.233142 6.693581 6.572346 7.514834 42 H 5.277914 6.488179 2.223450 3.351337 3.508536 43 H 4.675470 6.978538 3.801549 2.605868 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206071 6.633503 6.149436 0.000000 10 N 15.709125 14.235897 13.659400 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206124 14.606442 13 C 3.609266 2.432315 1.453140 4.883703 12.305923 14 C 4.483621 2.897373 2.443700 3.775356 11.366888 15 C 4.979088 3.820505 3.322888 3.616141 10.990145 16 C 5.603396 4.325788 4.244952 4.047962 11.164840 17 C 6.213394 5.297463 5.185946 4.847235 11.416525 18 C 6.500169 5.970748 5.560329 5.113779 11.274182 19 C 5.738707 5.446315 4.776189 5.062183 11.470804 20 C 4.827303 4.349560 3.566900 4.539913 11.489785 21 C 5.803853 4.365338 3.776259 2.407746 9.942121 22 C 7.095666 5.406098 5.046495 1.298624 8.870134 23 C 9.185049 7.243852 7.167197 2.301982 7.770076 24 C 9.314519 7.569933 7.250276 1.377212 6.861947 25 C 10.647167 8.982329 8.575868 2.457462 5.387563 26 C 11.821602 10.041538 9.746348 3.742173 4.826969 27 C 13.057441 11.341234 10.977085 4.877123 3.506036 28 C 13.241720 11.693387 11.178231 5.071625 2.591407 29 C 12.212088 10.805466 10.180852 4.217513 3.507909 30 C 10.884265 9.434228 8.843473 2.833378 4.829400 31 C 14.601941 13.098169 12.545893 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130206 7.348903 14.522737 34 H 5.891916 4.292579 4.494133 4.143768 11.261400 35 H 7.545152 7.054337 6.641085 5.534023 11.012372 36 H 6.065607 4.910972 4.057118 2.556407 9.688557 37 H 10.036433 8.012956 8.054078 3.344586 7.738186 38 H 11.858613 9.955052 9.802336 4.101968 5.627791 39 H 13.965192 12.178634 11.883582 5.842834 3.485909 40 H 12.534160 11.280841 10.550587 4.846629 3.489212 41 H 10.109405 8.807082 8.109423 2.452047 5.647629 42 H 3.933078 3.308094 2.067046 4.951131 12.111002 43 H 4.152174 2.771941 2.082400 5.052841 12.335054 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075173 3.610769 1.516144 0.000000 15 C 4.745275 4.148141 2.689212 1.559069 0.000000 16 C 5.149742 5.060934 3.900203 2.590422 1.483215 17 C 5.901260 5.761775 4.990849 3.821352 2.454760 18 C 6.482980 5.909514 5.304304 4.364450 2.818431 19 C 5.934556 4.986815 4.492690 3.866262 2.424449 20 C 4.979185 3.930337 3.169306 2.667261 1.473139 21 C 5.513115 4.808523 2.595698 1.470995 1.576550 22 C 6.628352 6.181033 3.869447 2.619280 2.688815 23 C 8.499573 8.397460 6.063951 4.791381 4.901579 24 C 8.811911 8.385904 6.018199 4.834594 4.749608 25 C 10.215439 9.658276 7.290320 6.184933 5.985374 26 C 11.294866 10.883305 8.485622 7.339866 7.199691 27 C 12.588261 12.073453 9.681037 8.584641 8.373849 28 C 12.909647 12.179286 9.843981 8.843320 8.524156 29 C 11.984772 11.104884 8.840737 7.917753 7.532744 30 C 10.620406 9.802193 7.516756 6.550378 6.205308 31 C 14.307136 13.514993 11.199297 10.235781 9.880952 32 H 1.080485 3.134299 4.463471 4.898274 5.531673 33 H 3.148315 1.079842 2.883102 4.049060 4.420968 34 H 5.199407 5.468764 4.173129 2.767750 2.221615 35 H 7.550241 6.961051 6.335666 5.358982 3.802494 36 H 5.990909 4.920181 2.755597 2.180561 2.208130 37 H 9.262749 9.314581 7.004136 5.731684 5.879486 38 H 11.217452 11.002304 8.604393 7.405414 7.370698 39 H 13.435944 13.014321 10.604724 9.483074 9.309744 40 H 12.417727 11.380682 9.210519 8.390051 7.932073 41 H 9.948842 8.986734 6.786689 5.913587 5.501533 42 H 4.146602 2.668468 1.085590 2.172690 2.892509 43 H 3.888873 3.185801 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755341 2.366037 1.343558 0.000000 20 C 2.439522 2.729367 2.352193 1.328370 0.000000 21 C 2.641400 3.734862 4.061697 3.635577 2.647831 22 C 3.126720 4.172563 4.688124 4.609442 3.885941 23 C 4.788988 5.656714 6.388806 6.668650 6.161772 24 C 4.881494 5.633272 6.062124 6.221291 5.788947 25 C 6.133647 6.713282 6.954218 7.133643 6.847717 26 C 7.192547 7.748870 8.099873 8.398756 8.144051 27 C 8.398803 8.854478 9.072070 9.367150 9.201476 28 C 8.691152 9.058944 9.053574 9.246734 9.154674 29 C 7.844283 8.196947 8.049608 8.119180 8.028277 30 C 6.538603 6.990693 6.940320 6.985955 6.796453 31 C 10.052824 10.349832 10.260934 10.456583 10.431958 32 H 5.707295 6.396441 7.105501 6.703245 5.843660 33 H 5.499237 6.099089 5.993739 4.899113 3.900046 34 H 1.081341 2.107253 3.397015 3.836313 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323864 36 H 3.480508 4.387564 4.376974 3.700230 2.720747 37 H 5.620606 6.437069 7.257040 7.639043 7.172958 38 H 7.233002 7.853231 8.386984 8.761701 8.454715 39 H 9.252377 9.702928 9.991453 10.350725 10.192312 40 H 8.343393 8.615995 8.291088 8.269831 8.245872 41 H 5.998852 6.436871 6.242886 6.143941 5.941627 42 H 4.295639 5.226572 5.241830 4.225632 2.928674 43 H 4.685114 5.877656 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472916 5.509851 4.953685 3.761356 2.419432 30 C 5.114796 4.125740 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346466 7.349428 9.047313 9.483745 10.918717 33 H 5.014457 6.460416 8.787081 8.611531 9.788017 34 H 2.965860 3.099622 4.347834 4.738503 6.080125 35 H 4.882074 5.318209 6.780142 6.366892 7.077239 36 H 1.084846 2.122314 4.471730 3.899890 4.927740 37 H 4.931526 3.482425 1.079472 2.207470 2.944401 38 H 6.306632 4.853568 2.728393 2.737251 2.159563 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926185 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719562 4.034854 2.670156 2.141784 42 H 2.762321 4.151344 6.480839 6.206920 7.346633 43 H 3.051539 4.062906 6.029329 6.066406 7.330791 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931968 13.254924 13.654643 12.787390 11.411861 33 H 11.073927 12.193842 12.177022 11.026337 9.779114 34 H 6.997243 8.275413 8.737818 8.029916 6.705449 35 H 8.162128 9.020707 8.931281 7.955786 6.972166 36 H 6.257555 7.314511 7.289797 6.190095 4.902508 37 H 2.915356 4.251228 5.292356 5.314224 4.314689 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624316 9.729924 9.737916 8.631985 7.368879 43 H 8.451759 9.652882 9.877452 8.943533 7.634845 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464032 4.163096 0.000000 34 H 10.130249 5.620928 6.059272 0.000000 35 H 10.053593 8.144773 6.989099 4.186854 0.000000 36 H 8.603520 6.919806 4.897445 3.974544 5.127159 37 H 6.632545 9.730290 9.760054 5.053162 7.592931 38 H 4.580538 11.775565 11.293623 6.878036 8.504259 39 H 2.671744 14.059966 13.175704 9.049522 9.917667 40 H 2.673083 13.269105 11.201514 8.647795 8.139712 41 H 4.596757 10.792083 8.889412 6.311534 6.322099 42 H 11.039108 5.196736 2.577366 4.781785 6.217930 43 H 11.230189 4.791359 3.556577 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621716 2.248051 0.000000 39 H 8.318562 4.700132 2.453234 0.000000 40 H 6.499439 6.335959 4.949131 4.294179 0.000000 41 H 4.083140 4.785243 4.287364 4.948672 2.478736 42 H 2.504247 7.485123 8.874390 10.706400 8.879203 43 H 3.185300 6.905717 8.515482 10.536015 9.359244 41 42 43 41 H 0.000000 42 H 6.531320 0.000000 43 H 6.982096 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185739 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3573035635 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000004 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2242 187. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2031 752. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000778 0.000000120 -0.000000276 2 9 0.000000332 0.000001386 -0.000000246 3 9 0.000000935 -0.000000279 0.000000319 4 8 -0.000000481 -0.000000152 -0.000000107 5 1 -0.000000491 -0.000000128 -0.000000097 6 7 0.000000468 -0.000000615 0.000000315 7 7 -0.000000367 -0.000000369 0.000000038 8 7 0.000000186 -0.000000553 0.000000237 9 7 -0.000000179 -0.000000105 -0.000000011 10 7 -0.000000067 -0.000000017 -0.000000109 11 6 0.000000022 -0.000000206 -0.000000075 12 6 0.000000549 -0.000000668 0.000000231 13 6 0.000000062 -0.000000657 0.000000260 14 6 -0.000000037 -0.000000271 0.000000072 15 6 0.000000353 0.000000111 0.000000026 16 6 0.000000109 0.000000588 -0.000000126 17 6 0.000000526 0.000001040 -0.000000042 18 6 0.000000970 0.000000878 0.000000019 19 6 0.000001061 0.000000427 0.000000231 20 6 0.000000839 0.000000180 0.000000234 21 6 0.000000096 -0.000000222 0.000000149 22 6 -0.000000292 -0.000000082 -0.000000085 23 6 -0.000000850 0.000000201 -0.000000269 24 6 -0.000000471 0.000000066 -0.000000162 25 6 -0.000000416 0.000000059 -0.000000128 26 6 -0.000000730 0.000000167 -0.000000284 27 6 -0.000000685 0.000000096 -0.000000270 28 6 -0.000000238 0.000000011 -0.000000099 29 6 0.000000137 -0.000000054 0.000000001 30 6 0.000000012 -0.000000125 -0.000000016 31 6 -0.000000237 0.000000131 0.000000143 32 1 -0.000000215 -0.000000156 -0.000000009 33 1 0.000000825 -0.000000838 0.000000441 34 1 -0.000000174 0.000000654 -0.000000223 35 1 0.000001141 0.000001150 0.000000059 36 1 0.000000318 -0.000000465 0.000000190 37 1 -0.000001155 0.000000299 -0.000000423 38 1 -0.000001068 0.000000286 -0.000000377 39 1 -0.000000941 0.000000266 -0.000000320 40 1 0.000000430 -0.000000188 0.000000184 41 1 0.000000282 -0.000000194 0.000000138 42 1 0.000000410 -0.000000808 0.000000312 43 1 -0.000000192 -0.000000964 0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001386 RMS 0.000000460 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 0.000000044 Search for a local minimum. Step number 234 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -1.00D-11 DEPred=-3.67D-12 R= 2.73D+00 Trust test= 2.73D+00 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-3.50452656D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 -0.00000 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2.09413 A7 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28237 A8 1.95571 -0.00000 0.00000 0.00000 0.00000 1.95571 A9 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A10 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A11 2.12562 -0.00000 0.00000 0.00000 0.00000 2.12562 A12 1.92730 0.00000 0.00000 0.00000 0.00000 1.92730 A13 2.21085 -0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 -0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 -0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 -0.00000 0.00000 0.00000 0.00000 1.96963 A22 2.01142 -0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 0.00000 0.00000 0.00000 0.00000 2.00318 A24 2.12862 0.00000 0.00000 -0.00000 -0.00000 2.12862 A25 2.10606 0.00000 0.00000 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3.14116 D97 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D98 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D100 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D101 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D102 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D103 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D104 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D105 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D106 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D107 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.376710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681377 5.296129 7.291144 2 9 0 -1.137531 7.905047 3.756154 3 9 0 3.818376 9.714329 3.895157 4 8 0 3.133386 5.687216 4.876690 5 1 0 3.391125 5.429058 3.965706 6 7 0 5.358913 7.366253 0.981251 7 7 0 4.540769 5.973098 2.545029 8 7 0 5.011678 7.104851 3.122676 9 7 0 2.004546 7.550151 8.468183 10 7 0 -0.402260 9.353920 15.460026 11 6 0 4.769123 6.181548 1.262303 12 6 0 5.489086 7.920776 2.171439 13 6 0 4.924410 7.275519 4.563119 14 6 0 3.515673 7.001719 5.052187 15 6 0 2.372618 8.051834 4.905978 16 6 0 1.032754 7.532450 4.538645 17 6 0 0.076649 8.366377 4.096388 18 6 0 0.271850 9.799014 4.214829 19 6 0 1.548669 10.216419 4.189301 20 6 0 2.585999 9.405631 4.365755 21 6 0 3.013399 7.630604 6.283467 22 6 0 2.262695 6.939587 7.351494 23 6 0 1.047647 5.495997 8.873047 24 6 0 1.313249 6.747715 9.348476 25 6 0 0.937735 7.291092 10.666802 26 6 0 0.270515 6.511177 11.617394 27 6 0 -0.076350 7.036756 12.849122 28 6 0 0.242475 8.363439 13.153805 29 6 0 0.909689 9.151798 12.212971 30 6 0 1.251783 8.616352 10.983057 31 6 0 -0.114402 8.912077 14.430049 32 1 0 4.500538 5.453309 0.510654 33 1 0 5.907987 8.892210 2.387997 34 1 0 0.829455 6.475492 4.642603 35 1 0 -0.577634 10.416258 4.500431 36 1 0 3.614120 8.436791 6.691005 37 1 0 0.524780 4.685885 9.358422 38 1 0 0.017989 5.479815 11.399640 39 1 0 -0.592995 6.424967 13.579489 40 1 0 1.156538 10.180335 12.449745 41 1 0 1.768485 9.220252 10.247952 42 1 0 5.254259 8.281098 4.805018 43 1 0 5.585832 6.551651 5.046399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220042 0.000000 3 F 5.968248 5.277674 0.000000 4 O 2.844444 4.941164 4.201221 0.000000 5 H 3.741583 5.165574 4.307096 0.981309 0.000000 6 N 7.591076 7.084784 4.046920 4.790259 4.065942 7 N 5.582115 6.119014 4.042462 2.738448 1.906825 8 N 5.633693 6.233327 2.971543 2.935001 2.478946 9 N 2.563294 5.674664 5.374590 4.200432 5.166618 10 N 9.356166 11.816111 12.316244 11.745318 12.724532 11 C 6.831183 6.639149 4.507369 3.997974 3.126261 12 C 6.899188 6.813488 2.996549 4.225695 3.718803 13 C 4.677325 6.147733 2.759942 2.414291 2.473314 14 C 3.359555 4.914062 2.964557 1.380167 1.915520 15 C 3.709547 3.696591 2.424019 2.484158 2.966550 16 C 3.605287 2.336933 3.596438 2.816348 3.211608 17 C 4.712541 1.342690 3.982210 4.138891 4.430652 18 C 5.632624 2.404963 3.561912 5.053052 5.374798 19 C 5.817928 3.570115 2.343115 4.847423 5.134536 20 C 5.124866 4.060547 1.354810 3.793059 4.076935 21 C 2.870447 4.867530 3.270157 2.402118 3.218928 22 C 1.744284 5.041837 4.697404 2.907093 3.875386 23 C 1.715803 6.063095 7.088770 4.511955 5.438600 24 C 2.544649 6.214483 6.694412 4.943119 5.918669 25 C 3.990984 7.241596 7.747603 6.396772 7.375024 26 C 4.709917 8.107069 9.081875 7.369669 8.334118 27 C 6.083626 9.195765 10.124810 8.699616 9.670737 28 C 6.771235 9.509489 10.016713 9.166796 10.146218 29 C 6.299688 8.789951 8.829662 8.412441 9.382627 30 C 4.983840 7.644796 7.617827 7.029081 7.998678 31 C 8.201456 10.770002 11.273611 10.593136 11.572494 32 H 7.344891 6.952130 5.484205 4.581058 3.628880 33 H 7.405192 7.244699 2.704419 4.915688 4.562585 34 H 3.021826 2.588137 4.470167 2.446277 2.848748 35 H 6.253553 2.678360 4.492657 6.023045 6.396025 36 H 3.736231 5.610195 3.080680 3.329115 4.064904 37 H 2.446172 6.671708 8.122826 5.281421 6.152205 38 H 4.436253 8.101842 9.417607 7.231707 8.163577 39 H 6.781618 9.949124 11.138510 9.495731 10.454180 40 H 7.123348 9.274600 8.971261 9.024810 9.977321 41 H 4.914167 7.233127 6.693592 6.572347 7.514834 42 H 5.277911 6.488181 2.223456 3.351338 3.508539 43 H 4.675466 6.978540 3.801551 2.605867 2.691626 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206080 6.633496 6.149437 0.000000 10 N 15.709133 14.235892 13.659401 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206134 14.606451 13 C 3.609266 2.432317 1.453140 4.883703 12.305923 14 C 4.483630 2.897364 2.443701 3.775356 11.366889 15 C 4.979102 3.820484 3.322887 3.616140 10.990146 16 C 5.603420 4.325765 4.244954 4.047958 11.164837 17 C 6.213424 5.297439 5.185949 4.847227 11.416517 18 C 6.500197 5.970723 5.560331 5.113770 11.274174 19 C 5.738727 5.446288 4.776188 5.062177 11.470801 20 C 4.827316 4.349534 3.566896 4.539913 11.489788 21 C 5.803862 4.365329 3.776259 2.407746 9.942121 22 C 7.095675 5.406091 5.046496 1.298624 8.870134 23 C 9.185060 7.243848 7.167197 2.301982 7.770076 24 C 9.314529 7.569928 7.250276 1.377211 6.861947 25 C 10.647176 8.982324 8.575869 2.457462 5.387564 26 C 11.821611 10.041534 9.746348 3.742173 4.826969 27 C 13.057451 11.341229 10.977086 4.877123 3.506036 28 C 13.241729 11.693381 11.178232 5.071625 2.591408 29 C 12.212096 10.805460 10.180852 4.217513 3.507910 30 C 10.884273 9.434221 8.843474 2.833378 4.829401 31 C 14.601950 13.098164 12.545894 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599360 16.209131 33 H 2.146849 3.227252 2.130206 7.348920 14.522752 34 H 5.891939 4.292559 4.494136 4.143766 11.261399 35 H 7.545180 7.054311 6.641086 5.534011 11.012358 36 H 6.065612 4.910965 4.057117 2.556408 9.688558 37 H 10.036444 8.012952 8.054078 3.344586 7.738186 38 H 11.858623 9.955048 9.802336 4.101968 5.627791 39 H 13.965201 12.178630 11.883583 5.842834 3.485909 40 H 12.534168 11.280835 10.550588 4.846629 3.489213 41 H 10.109413 8.807075 8.109425 2.452048 5.647630 42 H 3.933076 3.308093 2.067045 4.951131 12.111001 43 H 4.152168 2.771954 2.082401 5.052843 12.335055 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075173 3.610780 1.516144 0.000000 15 C 4.745269 4.148163 2.689211 1.559068 0.000000 16 C 5.149738 5.060964 3.900204 2.590422 1.483216 17 C 5.901256 5.761811 4.990851 3.821352 2.454761 18 C 6.482973 5.909550 5.304305 4.364449 2.818431 19 C 5.934545 4.986846 4.492689 3.866260 2.424448 20 C 4.979172 3.930360 3.169305 2.667260 1.473140 21 C 5.513113 4.808534 2.595698 1.470995 1.576550 22 C 6.628352 6.181044 3.869446 2.619280 2.688815 23 C 8.499576 8.397469 6.063949 4.791381 4.901580 24 C 8.811913 8.385914 6.018198 4.834593 4.749608 25 C 10.215440 9.658286 7.290320 6.184933 5.985374 26 C 11.294868 10.883314 8.485621 7.339866 7.199692 27 C 12.588263 12.073462 9.681036 8.584641 8.373850 28 C 12.909648 12.179295 9.843981 8.843321 8.524157 29 C 11.984771 11.104893 8.840738 7.917753 7.532743 30 C 10.620406 9.802203 7.516757 6.550379 6.205308 31 C 14.307137 13.515002 11.199298 10.235781 9.880952 32 H 1.080485 3.134299 4.463473 4.898271 5.531659 33 H 3.148315 1.079842 2.883100 4.049077 4.421006 34 H 5.199405 5.468790 4.173130 2.767750 2.221615 35 H 7.550235 6.961086 6.335665 5.358981 3.802494 36 H 5.990906 4.920188 2.755597 2.180562 2.208130 37 H 9.262754 9.314590 7.004133 5.731683 5.879488 38 H 11.217455 11.002313 8.604391 7.405413 7.370699 39 H 13.435946 13.014330 10.604722 9.483074 9.309745 40 H 12.417726 11.380692 9.210520 8.390052 7.932073 41 H 9.948841 8.986744 6.786691 5.913588 5.501532 42 H 4.146601 2.668467 1.085590 2.172690 2.892509 43 H 3.888878 3.185790 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641399 3.734860 4.061694 3.635574 2.647832 22 C 3.126717 4.172559 4.688119 4.609439 3.885941 23 C 4.788988 5.656712 6.388804 6.668649 6.161774 24 C 4.881492 5.633265 6.062118 6.221287 5.788949 25 C 6.133644 6.713274 6.954210 7.133638 6.847718 26 C 7.192545 7.748864 8.099867 8.398753 8.144053 27 C 8.398801 8.854471 9.072063 9.367147 9.201478 28 C 8.691149 9.058935 9.053565 9.246729 9.154676 29 C 7.844279 8.196936 8.049597 8.119174 8.028278 30 C 6.538599 6.990683 6.940308 6.985949 6.796454 31 C 10.052822 10.349824 10.260925 10.456579 10.431960 32 H 5.707282 6.396425 7.105482 6.703223 5.843639 33 H 5.499284 6.099148 5.993801 4.899171 3.900093 34 H 1.081341 2.107253 3.397016 3.836311 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387562 4.376971 3.700228 2.720749 37 H 5.620607 6.437069 7.257039 7.639042 7.172960 38 H 7.233002 7.853227 8.386980 8.761700 8.454718 39 H 9.252375 9.702923 9.991447 10.350723 10.192314 40 H 8.343388 8.615984 8.291075 8.269825 8.245873 41 H 5.998847 6.436859 6.242872 6.143933 5.941628 42 H 4.295640 5.226573 5.241831 4.225632 2.928674 43 H 4.685114 5.877657 6.282936 5.519404 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472916 5.509851 4.953685 3.761356 2.419432 30 C 5.114796 4.125741 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704826 4.230439 32 H 6.346461 7.349426 9.047315 9.483745 10.918716 33 H 5.014476 6.460433 8.787095 8.611547 9.788033 34 H 2.965860 3.099621 4.347836 4.738502 6.080123 35 H 4.882069 5.318202 6.780138 6.366882 7.077226 36 H 1.084846 2.122314 4.471730 3.899890 4.927740 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306631 4.853568 2.728393 2.737251 2.159562 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926185 6.141513 5.894713 4.628747 3.402129 41 H 4.449037 3.719562 4.034854 2.670156 2.141784 42 H 2.762319 4.151343 6.480836 6.206918 7.346632 43 H 3.051539 4.062905 6.029326 6.066406 7.330792 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254924 13.654641 12.787386 11.411858 33 H 11.073941 12.193856 12.177037 11.026354 9.779131 34 H 6.997242 8.275412 8.737817 8.029914 6.705446 35 H 8.162118 9.020696 8.931267 7.955769 6.972150 36 H 6.257555 7.314511 7.289798 6.190096 4.902509 37 H 2.915356 4.251228 5.292356 5.314224 4.314689 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624314 9.729922 9.737915 8.631985 7.368879 43 H 8.451758 9.652881 9.877452 8.943536 7.634847 31 32 33 34 35 31 C 0.000000 32 H 15.066862 0.000000 33 H 13.464048 4.163096 0.000000 34 H 10.130248 5.620918 6.059312 0.000000 35 H 10.053579 8.144754 6.989161 4.186854 0.000000 36 H 8.603522 6.919801 4.897459 3.974545 5.127154 37 H 6.632545 9.730293 9.760067 5.053164 7.592929 38 H 4.580539 11.775567 11.293636 6.878037 8.504253 39 H 2.671745 14.059967 13.175718 9.049522 9.917658 40 H 2.673083 13.269100 11.201531 8.647792 8.139693 41 H 4.596757 10.792078 8.889430 6.311531 6.322080 42 H 11.039107 5.196735 2.577364 4.781786 6.217930 43 H 11.230190 4.791367 3.556557 4.774094 7.295312 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621715 2.248051 0.000000 39 H 8.318562 4.700132 2.453234 0.000000 40 H 6.499441 6.335959 4.949131 4.294179 0.000000 41 H 4.083142 4.785243 4.287364 4.948672 2.478736 42 H 2.504245 7.485120 8.874387 10.706398 8.879204 43 H 3.185299 6.905713 8.515479 10.536014 9.359248 41 42 43 41 H 0.000000 42 H 6.531321 0.000000 43 H 6.982100 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185740 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572648701 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000009 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1442. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1270 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1442. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2238 2146. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000825 0.000000140 -0.000000239 2 9 0.000000398 0.000001436 -0.000000233 3 9 0.000001003 -0.000000231 0.000000388 4 8 -0.000000503 -0.000000096 -0.000000089 5 1 -0.000000459 -0.000000136 -0.000000142 6 7 0.000000205 -0.000000304 0.000000193 7 7 0.000000170 -0.000000501 0.000000060 8 7 0.000000141 -0.000000514 0.000000170 9 7 -0.000000067 -0.000000091 -0.000000027 10 7 -0.000000165 0.000000117 0.000000151 11 6 0.000000014 -0.000000419 0.000000210 12 6 0.000000344 -0.000000646 0.000000301 13 6 0.000000113 -0.000000759 0.000000102 14 6 -0.000000038 -0.000000232 0.000000015 15 6 0.000000292 0.000000158 0.000000047 16 6 0.000000243 0.000000602 -0.000000024 17 6 0.000000400 0.000000934 -0.000000157 18 6 0.000000947 0.000000871 0.000000082 19 6 0.000001234 0.000000512 0.000000182 20 6 0.000000687 0.000000035 0.000000195 21 6 0.000000036 -0.000000243 0.000000042 22 6 -0.000000186 -0.000000056 -0.000000051 23 6 -0.000000889 0.000000146 -0.000000335 24 6 -0.000000490 0.000000004 -0.000000144 25 6 -0.000000390 0.000000025 -0.000000125 26 6 -0.000000804 0.000000176 -0.000000190 27 6 -0.000000628 0.000000373 -0.000000170 28 6 -0.000000272 0.000000089 0.000000014 29 6 0.000000002 -0.000000213 0.000000198 30 6 0.000000038 -0.000000014 0.000000113 31 6 -0.000000014 -0.000000211 -0.000000559 32 1 -0.000000156 -0.000000186 -0.000000025 33 1 0.000000738 -0.000000759 0.000000429 34 1 -0.000000192 0.000000686 -0.000000204 35 1 0.000001114 0.000001160 0.000000048 36 1 0.000000274 -0.000000462 0.000000190 37 1 -0.000001188 0.000000323 -0.000000410 38 1 -0.000001085 0.000000275 -0.000000395 39 1 -0.000000919 0.000000282 -0.000000389 40 1 0.000000424 -0.000000245 0.000000141 41 1 0.000000282 -0.000000195 0.000000111 42 1 0.000000381 -0.000000869 0.000000318 43 1 -0.000000208 -0.000000962 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001436 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000528 RMS 0.000000103 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= 6.82D-12 DEPred=-1.38D-11 R=-4.95D-01 Trust test=-4.95D-01 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.28541830D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22197 0.77803 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 -0.00000 0.00000 2.56022 R5 1.85441 0.00000 -0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 0.00000 -0.00000 2.60814 R7 2.55663 0.00000 0.00000 -0.00000 0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 -0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 0.00000 -0.00000 2.74604 R13 2.45404 -0.00000 -0.00000 0.00000 -0.00000 2.45404 R14 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 -0.00000 0.00000 2.18665 R16 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R17 2.04061 0.00000 -0.00000 0.00000 -0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 0.00000 2.86510 R19 2.05147 -0.00000 -0.00000 0.00000 -0.00000 2.05147 R20 2.06580 0.00000 -0.00000 0.00000 -0.00000 2.06580 R21 2.94621 -0.00000 0.00000 -0.00000 0.00000 2.94621 R22 2.77978 -0.00000 -0.00000 0.00000 -0.00000 2.77978 R23 2.80287 -0.00000 -0.00000 0.00000 -0.00000 2.80287 R24 2.78383 -0.00000 -0.00000 0.00000 -0.00000 2.78383 R25 2.97925 0.00000 0.00000 0.00000 0.00000 2.97925 R26 2.53897 0.00000 0.00000 -0.00000 0.00000 2.53897 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.74146 0.00000 -0.00000 0.00000 -0.00000 2.74146 R29 2.53896 0.00000 0.00000 -0.00000 0.00000 2.53896 R30 2.05640 0.00000 0.00000 -0.00000 0.00000 2.05640 R31 2.51026 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00000 -0.00087 D109 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.395748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681373 5.296132 7.291142 2 9 0 -1.137529 7.905038 3.756145 3 9 0 3.818374 9.714334 3.895162 4 8 0 3.133390 5.687219 4.876692 5 1 0 3.391137 5.429056 3.965711 6 7 0 5.358899 7.366255 0.981250 7 7 0 4.540790 5.973089 2.545038 8 7 0 5.011679 7.104853 3.122679 9 7 0 2.004546 7.550152 8.468184 10 7 0 -0.402250 9.353916 15.460031 11 6 0 4.769134 6.181539 1.262309 12 6 0 5.489067 7.920785 2.171436 13 6 0 4.924410 7.275525 4.563120 14 6 0 3.515674 7.001722 5.052188 15 6 0 2.372617 8.051834 4.905977 16 6 0 1.032755 7.532447 4.538641 17 6 0 0.076648 8.366371 4.096381 18 6 0 0.271845 9.799009 4.214821 19 6 0 1.548663 10.216417 4.189296 20 6 0 2.585995 9.405632 4.365754 21 6 0 3.013397 7.630607 6.283467 22 6 0 2.262694 6.939589 7.351494 23 6 0 1.047643 5.495999 8.873046 24 6 0 1.313247 6.747716 9.348476 25 6 0 0.937735 7.291093 10.666802 26 6 0 0.270497 6.511184 11.617387 27 6 0 -0.076366 7.036761 12.849116 28 6 0 0.242480 8.363437 13.153808 29 6 0 0.909712 9.151790 12.212982 30 6 0 1.251803 8.616345 10.983067 31 6 0 -0.114395 8.912074 14.430053 32 1 0 4.500561 5.453291 0.510664 33 1 0 5.907949 8.892228 2.387989 34 1 0 0.829458 6.475488 4.642600 35 1 0 -0.577641 10.416250 4.500420 36 1 0 3.614115 8.436796 6.691005 37 1 0 0.524777 4.685887 9.358420 38 1 0 0.017952 5.479828 11.399624 39 1 0 -0.593026 6.424978 13.579477 40 1 0 1.156578 10.180321 12.449763 41 1 0 1.768520 9.220241 10.247967 42 1 0 5.254256 8.281106 4.805018 43 1 0 5.585834 6.551660 5.046402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220039 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844445 4.941163 4.201222 0.000000 5 H 3.741584 5.165580 4.307101 0.981309 0.000000 6 N 7.591069 7.084765 4.046921 4.790252 4.065935 7 N 5.582118 6.119029 4.042479 2.738450 1.906826 8 N 5.633693 6.233325 2.971548 2.935000 2.478942 9 N 2.563294 5.674671 5.374587 4.200432 5.166618 10 N 9.356166 11.816126 12.316240 11.745318 12.724532 11 C 6.831181 6.639151 4.507383 3.997971 3.126257 12 C 6.899183 6.813466 2.996542 4.225688 3.718796 13 C 4.677327 6.147732 2.759941 2.414291 2.473312 14 C 3.359555 4.914062 2.964557 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484158 2.966555 16 C 3.605284 2.336933 3.596439 2.816347 3.211614 17 C 4.712537 1.342690 3.982211 4.138890 4.430658 18 C 5.632621 2.404963 3.561912 5.053051 5.374804 19 C 5.817926 3.570116 2.343115 4.847423 5.134542 20 C 5.124864 4.060547 1.354810 3.793059 4.076940 21 C 2.870447 4.867531 3.270154 2.402118 3.218929 22 C 1.744284 5.041839 4.697402 2.907093 3.875387 23 C 1.715803 6.063095 7.088768 4.511956 5.438601 24 C 2.544649 6.214488 6.694409 4.943119 5.918670 25 C 3.990984 7.241605 7.747599 6.396772 7.375025 26 C 4.709917 8.107064 9.081870 7.369671 8.334119 27 C 6.083626 9.195765 10.124805 8.699617 9.670738 28 C 6.771235 9.509502 10.016709 9.166796 10.146219 29 C 6.299688 8.789976 8.829660 8.412440 9.382627 30 C 4.983840 7.644820 7.617825 7.029080 7.998678 31 C 8.201456 10.770016 11.273607 10.593135 11.572495 32 H 7.344889 6.952141 5.484222 4.581056 3.628878 33 H 7.405184 7.244663 2.704395 4.915679 4.562576 34 H 3.021823 2.588137 4.470168 2.446276 2.848754 35 H 6.253550 2.678360 4.492657 6.023045 6.396031 36 H 3.736232 5.610196 3.080676 3.329115 4.064904 37 H 2.446172 6.671708 8.122823 5.281422 6.152206 38 H 4.436253 8.101825 9.417601 7.231709 8.163580 39 H 6.781618 9.949116 11.138504 9.495732 10.454182 40 H 7.123348 9.274634 8.971259 9.024808 9.977320 41 H 4.914167 7.233162 6.693591 6.572345 7.514833 42 H 5.277914 6.488180 2.223452 3.351338 3.508537 43 H 4.675470 6.978539 3.801550 2.605867 2.691622 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206075 6.633500 6.149436 0.000000 10 N 15.709128 14.235894 13.659399 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206128 14.606445 13 C 3.609266 2.432316 1.453140 4.883702 12.305921 14 C 4.483625 2.897369 2.443701 3.775356 11.366888 15 C 4.979094 3.820496 3.322887 3.616141 10.990148 16 C 5.603407 4.325779 4.244953 4.047962 11.164844 17 C 6.213408 5.297455 5.185948 4.847233 11.416529 18 C 6.500183 5.970739 5.560331 5.113776 11.274185 19 C 5.738717 5.446305 4.776189 5.062181 11.470807 20 C 4.827309 4.349550 3.566898 4.539914 11.489790 21 C 5.803857 4.365334 3.776259 2.407746 9.942121 22 C 7.095670 5.406095 5.046495 1.298624 8.870134 23 C 9.185054 7.243851 7.167197 2.301982 7.770077 24 C 9.314523 7.569931 7.250276 1.377212 6.861947 25 C 10.647171 8.982327 8.575868 2.457462 5.387564 26 C 11.821606 10.041537 9.746349 3.742173 4.826969 27 C 13.057446 11.341232 10.977086 4.877123 3.506036 28 C 13.241724 11.693384 11.178231 5.071625 2.591407 29 C 12.212091 10.805462 10.180849 4.217513 3.507910 30 C 10.884268 9.434223 8.843471 2.833377 4.829401 31 C 14.601945 13.098167 12.545892 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599362 16.209133 33 H 2.146849 3.227252 2.130205 7.348910 14.522742 34 H 5.891925 4.292570 4.494134 4.143769 11.261406 35 H 7.545166 7.054328 6.641086 5.534018 11.012374 36 H 6.065610 4.910969 4.057118 2.556407 9.688556 37 H 10.036438 8.012954 8.054078 3.344586 7.738186 38 H 11.858619 9.955053 9.802339 4.101968 5.627791 39 H 13.965196 12.178633 11.883584 5.842834 3.485909 40 H 12.534163 11.280836 10.550583 4.846629 3.489213 41 H 10.109407 8.807076 8.109419 2.452047 5.647630 42 H 3.933077 3.308093 2.067046 4.951131 12.110999 43 H 4.152171 2.771946 2.082400 5.052841 12.335050 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610774 1.516144 0.000000 15 C 4.745273 4.148150 2.689211 1.559068 0.000000 16 C 5.149741 5.060947 3.900204 2.590422 1.483216 17 C 5.901260 5.761791 4.990850 3.821352 2.454761 18 C 6.482979 5.909530 5.304304 4.364449 2.818431 19 C 5.934553 4.986829 4.492689 3.866261 2.424448 20 C 4.979180 3.930347 3.169305 2.667260 1.473139 21 C 5.513114 4.808528 2.595698 1.470995 1.576550 22 C 6.628352 6.181038 3.869447 2.619280 2.688815 23 C 8.499574 8.397464 6.063950 4.791381 4.901579 24 C 8.811912 8.385908 6.018198 4.834594 4.749609 25 C 10.215440 9.658280 7.290319 6.184933 5.985376 26 C 11.294867 10.883310 8.485623 7.339867 7.199690 27 C 12.588262 12.073458 9.681038 8.584641 8.373849 28 C 12.909648 12.179290 9.843979 8.843320 8.524159 29 C 11.984771 11.104886 8.840732 7.917752 7.532749 30 C 10.620406 9.802196 7.516752 6.550378 6.205314 31 C 14.307136 13.514996 11.199295 10.235780 9.880955 32 H 1.080485 3.134299 4.463472 4.898273 5.531668 33 H 3.148315 1.079842 2.883101 4.049067 4.420984 34 H 5.199405 5.468774 4.173129 2.767750 2.221615 35 H 7.550241 6.961067 6.335665 5.358981 3.802494 36 H 5.990908 4.920184 2.755597 2.180561 2.208130 37 H 9.262751 9.314585 7.004135 5.731684 5.879487 38 H 11.217454 11.002310 8.604397 7.405415 7.370693 39 H 13.435945 13.014326 10.604726 9.483075 9.309742 40 H 12.417726 11.380684 9.210512 8.390050 7.932081 41 H 9.948841 8.986735 6.786682 5.913586 5.501542 42 H 4.146601 2.668468 1.085590 2.172690 2.892508 43 H 3.888875 3.185797 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635575 2.647831 22 C 3.126719 4.172561 4.688121 4.609440 3.885941 23 C 4.788988 5.656712 6.388803 6.668648 6.161772 24 C 4.881494 5.633269 6.062121 6.221289 5.788948 25 C 6.133648 6.713280 6.954216 7.133641 6.847719 26 C 7.192542 7.748860 8.099862 8.398749 8.144049 27 C 8.398800 8.854470 9.072062 9.367145 9.201475 28 C 8.691155 9.058945 9.053574 9.246735 9.154678 29 C 7.844292 8.196956 8.049617 8.119188 8.028284 30 C 6.538612 6.990703 6.940329 6.985963 6.796460 31 C 10.052828 10.349834 10.260935 10.456585 10.431962 32 H 5.707291 6.396437 7.105496 6.703238 5.843653 33 H 5.499257 6.099114 5.993766 4.899138 3.900066 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376971 3.700228 2.720747 37 H 5.620607 6.437068 7.257038 7.639041 7.172959 38 H 7.232991 7.853213 8.386965 8.761689 8.454710 39 H 9.252370 9.702916 9.991439 10.350716 10.192309 40 H 8.343405 8.616011 8.291104 8.269845 8.245882 41 H 5.998867 6.436889 6.242905 6.143956 5.941639 42 H 4.295640 5.226572 5.241830 4.225631 2.928674 43 H 4.685114 5.877657 6.282936 5.519404 4.196126 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509851 4.953686 3.761356 2.419432 30 C 5.114796 4.125740 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346464 7.349427 9.047314 9.483745 10.918717 33 H 5.014466 6.460423 8.787087 8.611538 9.788024 34 H 2.965861 3.099623 4.347835 4.738505 6.080127 35 H 4.882071 5.318204 6.780138 6.366886 7.077234 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853569 2.728393 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480838 6.206919 7.346632 43 H 3.051539 4.062905 6.029328 6.066405 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254924 13.654643 12.787389 11.411860 33 H 11.073934 12.193849 12.177028 11.026342 9.779119 34 H 6.997240 8.275412 8.737823 8.029926 6.705458 35 H 8.162113 9.020695 8.931280 7.955796 6.972176 36 H 6.257556 7.314512 7.289796 6.190092 4.902505 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624318 9.729925 9.737914 8.631980 7.368874 43 H 8.451762 9.652884 9.877448 8.943526 7.634837 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464038 4.163097 0.000000 34 H 10.130254 5.620923 6.059288 0.000000 35 H 10.053594 8.144768 6.989126 4.186854 0.000000 36 H 8.603519 6.919804 4.897452 3.974545 5.127155 37 H 6.632546 9.730291 9.760059 5.053164 7.592928 38 H 4.580538 11.775565 11.293631 6.878027 8.504235 39 H 2.671744 14.059966 13.175712 9.049518 9.917649 40 H 2.673083 13.269103 11.201517 8.647808 8.139731 41 H 4.596757 10.792081 8.889416 6.311548 6.322120 42 H 11.039105 5.196736 2.577365 4.781785 6.217929 43 H 11.230186 4.791362 3.556568 4.774094 7.295312 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621718 2.248050 0.000000 39 H 8.318563 4.700132 2.453234 0.000000 40 H 6.499436 6.335959 4.949131 4.294179 0.000000 41 H 4.083135 4.785244 4.287364 4.948672 2.478736 42 H 2.504246 7.485122 8.874395 10.706402 8.879195 43 H 3.185299 6.905716 8.515490 10.536020 9.359233 41 42 43 41 H 0.000000 42 H 6.531312 0.000000 43 H 6.982084 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3572153335 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2515. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 2342 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2525. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2516 1758. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 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 -0.000000801 0.000000143 -0.000000276 2 9 0.000000373 0.000001415 -0.000000226 3 9 0.000000996 -0.000000219 0.000000329 4 8 -0.000000491 -0.000000108 -0.000000016 5 1 -0.000000465 -0.000000126 -0.000000162 6 7 0.000000371 -0.000000466 0.000000337 7 7 -0.000000222 -0.000000501 0.000000052 8 7 0.000000162 -0.000000524 0.000000123 9 7 -0.000000139 -0.000000104 -0.000000021 10 7 -0.000000106 0.000000035 -0.000000048 11 6 0.000000057 -0.000000224 0.000000053 12 6 0.000000517 -0.000000659 0.000000177 13 6 0.000000084 -0.000000714 0.000000262 14 6 -0.000000028 -0.000000362 0.000000017 15 6 0.000000295 0.000000175 0.000000130 16 6 0.000000149 0.000000587 -0.000000111 17 6 0.000000503 0.000001030 -0.000000118 18 6 0.000000959 0.000000875 0.000000074 19 6 0.000001083 0.000000426 0.000000211 20 6 0.000000735 0.000000136 0.000000192 21 6 0.000000047 -0.000000223 0.000000057 22 6 -0.000000233 -0.000000083 -0.000000048 23 6 -0.000000853 0.000000177 -0.000000266 24 6 -0.000000481 0.000000046 -0.000000171 25 6 -0.000000399 0.000000040 -0.000000127 26 6 -0.000000752 0.000000176 -0.000000238 27 6 -0.000000653 0.000000162 -0.000000253 28 6 -0.000000247 0.000000055 -0.000000081 29 6 0.000000086 -0.000000116 0.000000041 30 6 0.000000020 -0.000000076 0.000000033 31 6 -0.000000160 0.000000005 -0.000000045 32 1 -0.000000200 -0.000000163 -0.000000004 33 1 0.000000795 -0.000000838 0.000000427 34 1 -0.000000187 0.000000665 -0.000000207 35 1 0.000001150 0.000001150 0.000000053 36 1 0.000000301 -0.000000459 0.000000191 37 1 -0.000001171 0.000000310 -0.000000422 38 1 -0.000001067 0.000000279 -0.000000379 39 1 -0.000000928 0.000000269 -0.000000337 40 1 0.000000414 -0.000000198 0.000000166 41 1 0.000000266 -0.000000192 0.000000129 42 1 0.000000407 -0.000000831 0.000000311 43 1 -0.000000186 -0.000000970 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001415 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000020 Search for a local minimum. Step number 236 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -1.55D-11 DEPred=-4.40D-11 R= 3.52D-01 Trust test= 3.52D-01 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-3.04355600D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 -0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 -0.00000 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R35 2.03991 -0.00000 0.00000 -0.00000 -0.00000 2.03991 R36 2.78647 -0.00000 0.00000 -0.00000 -0.00000 2.78647 R37 2.64364 0.00000 0.00000 0.00000 0.00000 2.64364 R38 2.64221 0.00000 0.00000 0.00000 0.00000 2.64221 R39 2.61418 -0.00000 0.00000 -0.00000 -0.00000 2.61418 R40 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R41 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R44 2.71040 -0.00000 0.00000 0.00000 0.00000 2.71040 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R47 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 A1 1.55224 0.00000 0.00000 0.00000 0.00000 1.55224 A2 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A3 1.79634 0.00000 0.00000 0.00000 0.00000 1.79634 A4 1.79499 -0.00000 0.00000 -0.00000 -0.00000 1.79499 A5 1.90655 0.00000 0.00000 0.00000 0.00000 1.90655 A6 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A7 2.28238 -0.00000 0.00000 0.00000 0.00000 2.28238 A8 1.95571 -0.00000 0.00000 -0.00000 -0.00000 1.95571 A9 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A10 2.15801 -0.00000 0.00000 0.00000 0.00000 2.15801 A11 2.12562 -0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 0.00000 0.00000 -0.00000 -0.00000 1.92730 A13 2.21085 -0.00000 0.00000 -0.00000 -0.00000 2.21085 A14 2.14501 -0.00000 0.00000 0.00000 0.00000 2.14501 A15 1.93301 0.00000 0.00000 0.00000 0.00000 1.93301 A16 1.88749 -0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 -0.00000 0.00000 -0.00000 -0.00000 1.95813 A19 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A20 1.90818 0.00000 0.00000 -0.00000 -0.00000 1.90818 A21 1.96963 -0.00000 0.00000 0.00000 0.00000 1.96963 A22 2.01142 0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 0.00000 0.00000 -0.00000 -0.00000 2.00318 A24 2.12862 0.00000 0.00000 0.00000 0.00000 2.12862 A25 2.10606 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.809758D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681372 5.296132 7.291141 2 9 0 -1.137528 7.905044 3.756146 3 9 0 3.818377 9.714335 3.895165 4 8 0 3.133387 5.687218 4.876690 5 1 0 3.391134 5.429056 3.965709 6 7 0 5.358897 7.366255 0.981250 7 7 0 4.540790 5.973087 2.545037 8 7 0 5.011679 7.104851 3.122678 9 7 0 2.004547 7.550151 8.468184 10 7 0 -0.402254 9.353918 15.460028 11 6 0 4.769133 6.181539 1.262308 12 6 0 5.489066 7.920784 2.171436 13 6 0 4.924410 7.275522 4.563120 14 6 0 3.515674 7.001721 5.052187 15 6 0 2.372618 8.051835 4.905978 16 6 0 1.032755 7.532450 4.538642 17 6 0 0.076650 8.366376 4.096382 18 6 0 0.271849 9.799013 4.214823 19 6 0 1.548668 10.216420 4.189299 20 6 0 2.585998 9.405633 4.365756 21 6 0 3.013398 7.630605 6.283467 22 6 0 2.262694 6.939588 7.351494 23 6 0 1.047643 5.495999 8.873045 24 6 0 1.313248 6.747716 9.348476 25 6 0 0.937736 7.291092 10.666802 26 6 0 0.270506 6.511180 11.617391 27 6 0 -0.076357 7.036758 12.849119 28 6 0 0.242479 8.363437 13.153807 29 6 0 0.909702 9.151793 12.212977 30 6 0 1.251794 8.616348 10.983063 31 6 0 -0.114397 8.912075 14.430051 32 1 0 4.500560 5.453291 0.510663 33 1 0 5.907947 8.892226 2.387989 34 1 0 0.829457 6.475492 4.642601 35 1 0 -0.577637 10.416256 4.500422 36 1 0 3.614118 8.436793 6.691005 37 1 0 0.524775 4.685887 9.358419 38 1 0 0.017971 5.479821 11.399632 39 1 0 -0.593010 6.424972 13.579483 40 1 0 1.156559 10.180327 12.449754 41 1 0 1.768503 9.220246 10.247960 42 1 0 5.254258 8.281101 4.805018 43 1 0 5.585833 6.551655 5.046402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220040 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844445 4.941163 4.201223 0.000000 5 H 3.741584 5.165580 4.307102 0.981309 0.000000 6 N 7.591069 7.084764 4.046922 4.790252 4.065935 7 N 5.582118 6.119031 4.042482 2.738451 1.906827 8 N 5.633693 6.233325 2.971550 2.935000 2.478943 9 N 2.563294 5.674671 5.374586 4.200431 5.166618 10 N 9.356166 11.816122 12.316237 11.745318 12.724532 11 C 6.831181 6.639152 4.507385 3.997971 3.126258 12 C 6.899182 6.813464 2.996542 4.225688 3.718796 13 C 4.677326 6.147732 2.759942 2.414291 2.473312 14 C 3.359555 4.914062 2.964558 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484158 2.966556 16 C 3.605285 2.336933 3.596439 2.816347 3.211615 17 C 4.712539 1.342690 3.982211 4.138890 4.430658 18 C 5.632622 2.404963 3.561912 5.053051 5.374805 19 C 5.817927 3.570116 2.343115 4.847423 5.134543 20 C 5.124864 4.060547 1.354810 3.793059 4.076941 21 C 2.870447 4.867531 3.270154 2.402118 3.218929 22 C 1.744284 5.041840 4.697401 2.907093 3.875387 23 C 1.715803 6.063096 7.088767 4.511956 5.438601 24 C 2.544649 6.214489 6.694408 4.943119 5.918670 25 C 3.990984 7.241604 7.747598 6.396772 7.375025 26 C 4.709917 8.107070 9.081869 7.369670 8.334119 27 C 6.083626 9.195769 10.124804 8.699617 9.670738 28 C 6.771235 9.509499 10.016707 9.166796 10.146219 29 C 6.299688 8.789967 8.829656 8.412440 9.382627 30 C 4.983840 7.644811 7.617822 7.029081 7.998678 31 C 8.201456 10.770013 11.273605 10.593135 11.572495 32 H 7.344890 6.952143 5.484225 4.581057 3.628878 33 H 7.405183 7.244661 2.704393 4.915679 4.562576 34 H 3.021823 2.588137 4.470169 2.446276 2.848755 35 H 6.253552 2.678359 4.492657 6.023045 6.396032 36 H 3.736232 5.610196 3.080674 3.329115 4.064904 37 H 2.446172 6.671709 8.122823 5.281422 6.152206 38 H 4.436253 8.101837 9.417602 7.231708 8.163579 39 H 6.781618 9.949124 11.138503 9.495731 10.454181 40 H 7.123348 9.274620 8.971255 9.024809 9.977320 41 H 4.914167 7.233148 6.693587 6.572346 7.514834 42 H 5.277913 6.488180 2.223453 3.351337 3.508537 43 H 4.675469 6.978539 3.801551 2.605867 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633501 6.149436 0.000000 10 N 15.709128 14.235895 13.659399 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206128 14.606444 13 C 3.609266 2.432316 1.453140 4.883702 12.305922 14 C 4.483624 2.897370 2.443701 3.775356 11.366888 15 C 4.979094 3.820499 3.322888 3.616141 10.990146 16 C 5.603406 4.325781 4.244954 4.047961 11.164841 17 C 6.213407 5.297457 5.185948 4.847233 11.416525 18 C 6.500182 5.970742 5.560331 5.113776 11.274182 19 C 5.738716 5.446308 4.776190 5.062181 11.470805 20 C 4.827309 4.349552 3.566899 4.539913 11.489787 21 C 5.803857 4.365335 3.776259 2.407746 9.942121 22 C 7.095669 5.406096 5.046495 1.298624 8.870134 23 C 9.185053 7.243851 7.167197 2.301982 7.770076 24 C 9.314523 7.569931 7.250276 1.377211 6.861947 25 C 10.647170 8.982328 8.575868 2.457462 5.387564 26 C 11.821605 10.041537 9.746348 3.742173 4.826969 27 C 13.057445 11.341233 10.977085 4.877123 3.506036 28 C 13.241723 11.693385 11.178231 5.071625 2.591407 29 C 12.212091 10.805463 10.180851 4.217513 3.507909 30 C 10.884268 9.434225 8.843472 2.833378 4.829400 31 C 14.601944 13.098168 12.545892 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209133 33 H 2.146849 3.227252 2.130206 7.348909 14.522741 34 H 5.891925 4.292573 4.494135 4.143768 11.261402 35 H 7.545164 7.054330 6.641087 5.534019 11.012370 36 H 6.065609 4.910970 4.057118 2.556407 9.688557 37 H 10.036437 8.012955 8.054078 3.344586 7.738186 38 H 11.858618 9.955052 9.802337 4.101968 5.627791 39 H 13.965195 12.178633 11.883583 5.842834 3.485909 40 H 12.534162 11.280838 10.550585 4.846629 3.489212 41 H 10.109407 8.807079 8.109422 2.452047 5.647629 42 H 3.933077 3.308093 2.067046 4.951130 12.111000 43 H 4.152172 2.771945 2.082400 5.052841 12.335051 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610773 1.516144 0.000000 15 C 4.745274 4.148150 2.689212 1.559069 0.000000 16 C 5.149742 5.060946 3.900204 2.590422 1.483216 17 C 5.901261 5.761789 4.990850 3.821352 2.454761 18 C 6.482980 5.909528 5.304305 4.364450 2.818431 19 C 5.934554 4.986828 4.492690 3.866262 2.424448 20 C 4.979182 3.930346 3.169306 2.667261 1.473139 21 C 5.513115 4.808527 2.595698 1.470995 1.576550 22 C 6.628352 6.181037 3.869446 2.619280 2.688815 23 C 8.499575 8.397463 6.063950 4.791381 4.901579 24 C 8.811913 8.385908 6.018198 4.834593 4.749608 25 C 10.215440 9.658280 7.290319 6.184933 5.985375 26 C 11.294868 10.883309 8.485622 7.339866 7.199691 27 C 12.588263 12.073457 9.681036 8.584641 8.373849 28 C 12.909648 12.179289 9.843980 8.843320 8.524157 29 C 11.984772 11.104886 8.840735 7.917752 7.532746 30 C 10.620406 9.802196 7.516754 6.550378 6.205310 31 C 14.307137 13.514996 11.199296 10.235781 9.880953 32 H 1.080485 3.134299 4.463472 4.898273 5.531670 33 H 3.148315 1.079842 2.883101 4.049066 4.420982 34 H 5.199408 5.468774 4.173130 2.767750 2.221615 35 H 7.550242 6.961065 6.335666 5.358981 3.802494 36 H 5.990908 4.920183 2.755597 2.180561 2.208130 37 H 9.262752 9.314584 7.004134 5.731684 5.879487 38 H 11.217454 11.002308 8.604394 7.405414 7.370696 39 H 13.435945 13.014324 10.604724 9.483074 9.309743 40 H 12.417727 11.380684 9.210516 8.390051 7.932076 41 H 9.948842 8.986736 6.786686 5.913587 5.501536 42 H 4.146601 2.668468 1.085590 2.172690 2.892509 43 H 3.888875 3.185798 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061696 3.635576 2.647831 22 C 3.126719 4.172562 4.688122 4.609441 3.885941 23 C 4.788988 5.656713 6.388805 6.668649 6.161772 24 C 4.881494 5.633270 6.062122 6.221289 5.788948 25 C 6.133647 6.713280 6.954215 7.133641 6.847718 26 C 7.192544 7.748865 8.099868 8.398753 8.144051 27 C 8.398801 8.854474 9.072065 9.367147 9.201476 28 C 8.691153 9.058943 9.053572 9.246733 9.154676 29 C 7.844286 8.196949 8.049610 8.119182 8.028280 30 C 6.538606 6.990695 6.940321 6.985957 6.796456 31 C 10.052826 10.349832 10.260933 10.456583 10.431960 32 H 5.707293 6.396438 7.105498 6.703240 5.843655 33 H 5.499254 6.099111 5.993763 4.899135 3.900063 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376972 3.700229 2.720747 37 H 5.620607 6.437069 7.257039 7.639042 7.172959 38 H 7.232998 7.853223 8.386975 8.761696 8.454713 39 H 9.252374 9.702922 9.991446 10.350721 10.192311 40 H 8.343397 8.616000 8.291092 8.269835 8.245876 41 H 5.998857 6.436876 6.242891 6.143945 5.941632 42 H 4.295640 5.226573 5.241831 4.225632 2.928675 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101418 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472915 5.509851 4.953685 3.761356 2.419432 30 C 5.114796 4.125740 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346465 7.349428 9.047315 9.483746 10.918718 33 H 5.014464 6.460421 8.787086 8.611537 9.788022 34 H 2.965860 3.099622 4.347835 4.738504 6.080126 35 H 4.882072 5.318206 6.780140 6.366888 7.077234 36 H 1.084846 2.122314 4.471730 3.899890 4.927740 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853568 2.728393 2.737251 2.159563 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719562 4.034854 2.670156 2.141784 42 H 2.762320 4.151343 6.480838 6.206919 7.346632 43 H 3.051539 4.062905 6.029327 6.066405 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254925 13.654643 12.787389 11.411861 33 H 11.073932 12.193847 12.177026 11.026342 9.779118 34 H 6.997241 8.275413 8.737820 8.029920 6.705452 35 H 8.162120 9.020700 8.931277 7.955787 6.972167 36 H 6.257555 7.314511 7.289797 6.190094 4.902507 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624316 9.729923 9.737915 8.631983 7.368877 43 H 8.451759 9.652882 9.877449 8.943530 7.634841 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464037 4.163096 0.000000 34 H 10.130251 5.620926 6.059286 0.000000 35 H 10.053591 8.144770 6.989123 4.186854 0.000000 36 H 8.603520 6.919805 4.897450 3.974544 5.127156 37 H 6.632545 9.730292 9.760058 5.053163 7.592929 38 H 4.580538 11.775566 11.293628 6.878033 8.504248 39 H 2.671745 14.059967 13.175710 9.049521 9.917658 40 H 2.673083 13.269104 11.201518 8.647800 8.139716 41 H 4.596757 10.792082 8.889417 6.311539 6.322104 42 H 11.039106 5.196735 2.577365 4.781786 6.217930 43 H 11.230187 4.791362 3.556570 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621717 2.248050 0.000000 39 H 8.318562 4.700132 2.453234 0.000000 40 H 6.499438 6.335959 4.949131 4.294179 0.000000 41 H 4.083138 4.785243 4.287364 4.948672 2.478736 42 H 2.504246 7.485122 8.874391 10.706400 8.879199 43 H 3.185299 6.905715 8.515483 10.536016 9.359239 41 42 43 41 H 0.000000 42 H 6.531316 0.000000 43 H 6.982091 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571814158 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000006 0.000005 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1756. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2113 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1756. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2489 2415. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000786 0.000000114 -0.000000260 2 9 0.000000405 0.000001414 -0.000000233 3 9 0.000001037 -0.000000272 0.000000301 4 8 -0.000000468 -0.000000167 -0.000000145 5 1 -0.000000490 -0.000000107 -0.000000080 6 7 0.000000383 -0.000000537 0.000000423 7 7 -0.000000265 -0.000000549 0.000000002 8 7 0.000000197 -0.000000432 0.000000322 9 7 -0.000000140 -0.000000100 -0.000000037 10 7 -0.000000105 0.000000029 0.000000023 11 6 0.000000048 -0.000000204 -0.000000075 12 6 0.000000510 -0.000000664 0.000000037 13 6 0.000000077 -0.000000689 0.000000252 14 6 -0.000000053 -0.000000307 0.000000049 15 6 0.000000392 0.000000142 0.000000078 16 6 0.000000120 0.000000602 -0.000000125 17 6 0.000000417 0.000001001 -0.000000093 18 6 0.000001028 0.000000924 0.000000058 19 6 0.000001082 0.000000367 0.000000206 20 6 0.000000681 0.000000210 0.000000242 21 6 0.000000041 -0.000000216 0.000000117 22 6 -0.000000260 -0.000000060 -0.000000060 23 6 -0.000000865 0.000000187 -0.000000300 24 6 -0.000000482 0.000000043 -0.000000144 25 6 -0.000000408 0.000000048 -0.000000132 26 6 -0.000000783 0.000000187 -0.000000262 27 6 -0.000000699 0.000000240 -0.000000228 28 6 -0.000000259 0.000000031 -0.000000035 29 6 0.000000114 -0.000000130 0.000000115 30 6 0.000000045 -0.000000101 0.000000046 31 6 -0.000000135 -0.000000007 -0.000000204 32 1 -0.000000197 -0.000000163 0.000000012 33 1 0.000000782 -0.000000827 0.000000462 34 1 -0.000000183 0.000000630 -0.000000220 35 1 0.000001146 0.000001137 0.000000060 36 1 0.000000312 -0.000000454 0.000000195 37 1 -0.000001167 0.000000305 -0.000000412 38 1 -0.000001109 0.000000291 -0.000000401 39 1 -0.000000960 0.000000288 -0.000000366 40 1 0.000000459 -0.000000229 0.000000182 41 1 0.000000317 -0.000000207 0.000000139 42 1 0.000000405 -0.000000790 0.000000318 43 1 -0.000000184 -0.000000981 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001414 RMS 0.000000462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000058 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 Trust test= 0.00D+00 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-9.55957199D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.06626 0.93374 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 0.00000 3.29622 R2 3.24240 0.00000 -0.00000 0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 -0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 -0.00000 0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 -0.00000 0.00000 0.00000 2.56077 R10 2.49343 0.00000 -0.00000 0.00000 -0.00000 2.49343 R11 2.53428 0.00000 -0.00000 0.00000 0.00000 2.53428 R12 2.74604 0.00000 -0.00000 0.00000 -0.00000 2.74604 R13 2.45404 -0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R17 2.04061 -0.00000 0.00000 -0.00000 0.00000 2.04061 R18 2.86510 0.00000 -0.00000 0.00000 0.00000 2.86510 R19 2.05147 0.00000 0.00000 -0.00000 0.00000 2.05147 R20 2.06580 0.00000 -0.00000 0.00000 0.00000 2.06580 R21 2.94621 -0.00000 -0.00000 0.00000 -0.00000 2.94621 R22 2.77978 0.00000 0.00000 -0.00000 0.00000 2.77978 R23 2.80287 0.00000 0.00000 0.00000 0.00000 2.80287 R24 2.78383 0.00000 -0.00000 0.00000 -0.00000 2.78383 R25 2.97925 0.00000 0.00000 -0.00000 0.00000 2.97925 R26 2.53897 -0.00000 -0.00000 0.00000 -0.00000 2.53897 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74146 -0.00000 0.00000 -0.00000 0.00000 2.74146 R29 2.53896 -0.00000 -0.00000 -0.00000 -0.00000 2.53896 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51026 -0.00000 0.00000 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0.00000 -0.00000 0.00380 D91 0.00141 0.00000 -0.00000 -0.00000 -0.00000 0.00141 D92 -3.13792 -0.00000 -0.00000 -0.00000 -0.00000 -3.13792 D93 3.14055 0.00000 0.00000 -0.00000 0.00000 3.14055 D94 -0.00055 -0.00000 0.00000 -0.00000 0.00000 -0.00055 D95 -0.00092 0.00000 0.00000 -0.00000 0.00000 -0.00092 D96 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D97 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D98 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D99 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13839 D100 -0.00201 0.00000 0.00000 -0.00000 0.00000 -0.00201 D101 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D102 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D103 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D104 -0.00037 0.00000 0.00000 -0.00000 0.00000 -0.00037 D105 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D106 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 0.00000 -0.00000 0.00000 -0.00000 3.14126 D108 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 D109 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 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=-1.002268D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681373 5.296132 7.291142 2 9 0 -1.137529 7.905039 3.756145 3 9 0 3.818374 9.714335 3.895163 4 8 0 3.133389 5.687218 4.876691 5 1 0 3.391137 5.429056 3.965710 6 7 0 5.358897 7.366256 0.981250 7 7 0 4.540793 5.973087 2.545038 8 7 0 5.011680 7.104853 3.122678 9 7 0 2.004547 7.550152 8.468184 10 7 0 -0.402251 9.353917 15.460030 11 6 0 4.769136 6.181538 1.262310 12 6 0 5.489064 7.920786 2.171435 13 6 0 4.924410 7.275524 4.563120 14 6 0 3.515674 7.001722 5.052188 15 6 0 2.372617 8.051835 4.905977 16 6 0 1.032755 7.532448 4.538641 17 6 0 0.076648 8.366372 4.096381 18 6 0 0.271845 9.799009 4.214822 19 6 0 1.548664 10.216418 4.189297 20 6 0 2.585995 9.405633 4.365755 21 6 0 3.013397 7.630606 6.283467 22 6 0 2.262694 6.939588 7.351494 23 6 0 1.047643 5.495999 8.873045 24 6 0 1.313248 6.747716 9.348476 25 6 0 0.937736 7.291092 10.666802 26 6 0 0.270497 6.511184 11.617387 27 6 0 -0.076365 7.036761 12.849116 28 6 0 0.242480 8.363437 13.153807 29 6 0 0.909712 9.151790 12.212981 30 6 0 1.251803 8.616345 10.983067 31 6 0 -0.114395 8.912075 14.430052 32 1 0 4.500564 5.453289 0.510665 33 1 0 5.907944 8.892230 2.387988 34 1 0 0.829458 6.475489 4.642600 35 1 0 -0.577641 10.416251 4.500421 36 1 0 3.614116 8.436795 6.691005 37 1 0 0.524776 4.685887 9.358420 38 1 0 0.017953 5.479827 11.399625 39 1 0 -0.593025 6.424977 13.579477 40 1 0 1.156577 10.180322 12.449762 41 1 0 1.768519 9.220241 10.247966 42 1 0 5.254256 8.281105 4.805018 43 1 0 5.585834 6.551659 5.046402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220039 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844445 4.941163 4.201223 0.000000 5 H 3.741585 5.165581 4.307102 0.981309 0.000000 6 N 7.591069 7.084764 4.046922 4.790252 4.065934 7 N 5.582119 6.119032 4.042482 2.738451 1.906827 8 N 5.633693 6.233325 2.971550 2.935000 2.478942 9 N 2.563294 5.674672 5.374586 4.200431 5.166619 10 N 9.356166 11.816125 12.316238 11.745318 12.724532 11 C 6.831181 6.639153 4.507385 3.997971 3.126257 12 C 6.899182 6.813464 2.996542 4.225688 3.718795 13 C 4.677327 6.147732 2.759942 2.414291 2.473312 14 C 3.359555 4.914062 2.964558 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484158 2.966556 16 C 3.605284 2.336933 3.596439 2.816347 3.211616 17 C 4.712538 1.342690 3.982211 4.138890 4.430659 18 C 5.632621 2.404963 3.561912 5.053051 5.374805 19 C 5.817926 3.570116 2.343115 4.847423 5.134543 20 C 5.124864 4.060547 1.354810 3.793059 4.076941 21 C 2.870447 4.867531 3.270154 2.402118 3.218929 22 C 1.744284 5.041840 4.697401 2.907093 3.875387 23 C 1.715803 6.063095 7.088767 4.511956 5.438601 24 C 2.544649 6.214489 6.694408 4.943119 5.918670 25 C 3.990984 7.241605 7.747598 6.396772 7.375025 26 C 4.709917 8.107065 9.081869 7.369671 8.334119 27 C 6.083626 9.195765 10.124804 8.699617 9.670738 28 C 6.771235 9.509501 10.016707 9.166796 10.146219 29 C 6.299688 8.789975 8.829658 8.412440 9.382627 30 C 4.983840 7.644820 7.617824 7.029080 7.998678 31 C 8.201456 10.770015 11.273606 10.593135 11.572495 32 H 7.344890 6.952144 5.484225 4.581056 3.628878 33 H 7.405183 7.244659 2.704392 4.915678 4.562575 34 H 3.021823 2.588137 4.470169 2.446276 2.848755 35 H 6.253550 2.678359 4.492657 6.023045 6.396032 36 H 3.736232 5.610196 3.080675 3.329115 4.064904 37 H 2.446172 6.671708 8.122823 5.281422 6.152206 38 H 4.436253 8.101826 9.417600 7.231709 8.163580 39 H 6.781618 9.949116 11.138503 9.495732 10.454182 40 H 7.123348 9.274633 8.971257 9.024808 9.977320 41 H 4.914167 7.233161 6.693589 6.572345 7.514833 42 H 5.277914 6.488180 2.223453 3.351338 3.508537 43 H 4.675470 6.978539 3.801551 2.605868 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633501 6.149436 0.000000 10 N 15.709127 14.235895 13.659399 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206127 14.606444 13 C 3.609266 2.432316 1.453140 4.883702 12.305921 14 C 4.483624 2.897371 2.443701 3.775356 11.366888 15 C 4.979093 3.820499 3.322888 3.616141 10.990147 16 C 5.603406 4.325782 4.244954 4.047962 11.164843 17 C 6.213407 5.297458 5.185948 4.847233 11.416528 18 C 6.500182 5.970743 5.560331 5.113776 11.274184 19 C 5.738716 5.446309 4.776190 5.062181 11.470806 20 C 4.827309 4.349553 3.566899 4.539914 11.489788 21 C 5.803856 4.365336 3.776259 2.407746 9.942121 22 C 7.095669 5.406096 5.046495 1.298624 8.870134 23 C 9.185053 7.243852 7.167197 2.301982 7.770077 24 C 9.314523 7.569932 7.250276 1.377212 6.861947 25 C 10.647170 8.982328 8.575868 2.457462 5.387564 26 C 11.821606 10.041538 9.746349 3.742173 4.826969 27 C 13.057445 11.341233 10.977086 4.877123 3.506036 28 C 13.241723 11.693385 11.178231 5.071625 2.591407 29 C 12.212091 10.805463 10.180849 4.217513 3.507909 30 C 10.884267 9.434224 8.843471 2.833377 4.829400 31 C 14.601944 13.098167 12.545892 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130205 7.348909 14.522740 34 H 5.891924 4.292573 4.494134 4.143769 11.261405 35 H 7.545165 7.054331 6.641087 5.534018 11.012372 36 H 6.065609 4.910970 4.057118 2.556407 9.688556 37 H 10.036437 8.012955 8.054078 3.344586 7.738187 38 H 11.858618 9.955054 9.802339 4.101968 5.627791 39 H 13.965196 12.178634 11.883584 5.842834 3.485909 40 H 12.534162 11.280837 10.550583 4.846629 3.489213 41 H 10.109407 8.807077 8.109420 2.452047 5.647629 42 H 3.933077 3.308094 2.067046 4.951130 12.110999 43 H 4.152172 2.771945 2.082400 5.052840 12.335050 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610773 1.516144 0.000000 15 C 4.745274 4.148149 2.689212 1.559068 0.000000 16 C 5.149743 5.060945 3.900204 2.590422 1.483216 17 C 5.901262 5.761788 4.990851 3.821352 2.454761 18 C 6.482981 5.909528 5.304305 4.364450 2.818431 19 C 5.934556 4.986827 4.492690 3.866261 2.424448 20 C 4.979182 3.930346 3.169306 2.667260 1.473139 21 C 5.513115 4.808527 2.595698 1.470995 1.576550 22 C 6.628352 6.181037 3.869446 2.619280 2.688815 23 C 8.499575 8.397463 6.063950 4.791381 4.901579 24 C 8.811913 8.385908 6.018198 4.834593 4.749608 25 C 10.215440 9.658280 7.290319 6.184933 5.985375 26 C 11.294868 10.883309 8.485623 7.339867 7.199689 27 C 12.588263 12.073457 9.681038 8.584641 8.373848 28 C 12.909648 12.179289 9.843979 8.843320 8.524158 29 C 11.984772 11.104885 8.840732 7.917752 7.532748 30 C 10.620406 9.802195 7.516752 6.550377 6.205313 31 C 14.307137 13.514995 11.199295 10.235780 9.880954 32 H 1.080485 3.134299 4.463472 4.898273 5.531670 33 H 3.148315 1.079842 2.883101 4.049065 4.420981 34 H 5.199407 5.468773 4.173130 2.767750 2.221615 35 H 7.550243 6.961065 6.335666 5.358981 3.802494 36 H 5.990909 4.920183 2.755597 2.180561 2.208130 37 H 9.262751 9.314584 7.004135 5.731684 5.879487 38 H 11.217455 11.002309 8.604397 7.405415 7.370693 39 H 13.435946 13.014325 10.604726 9.483075 9.309741 40 H 12.417727 11.380683 9.210512 8.390050 7.932080 41 H 9.948841 8.986734 6.786682 5.913586 5.501541 42 H 4.146601 2.668468 1.085590 2.172690 2.892509 43 H 3.888874 3.185798 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635576 2.647831 22 C 3.126719 4.172561 4.688121 4.609440 3.885941 23 C 4.788988 5.656713 6.388803 6.668648 6.161772 24 C 4.881494 5.633270 6.062121 6.221289 5.788948 25 C 6.133648 6.713280 6.954215 7.133641 6.847718 26 C 7.192542 7.748860 8.099862 8.398749 8.144049 27 C 8.398800 8.854470 9.072061 9.367144 9.201474 28 C 8.691154 9.058945 9.053573 9.246734 9.154677 29 C 7.844291 8.196955 8.049616 8.119187 8.028283 30 C 6.538611 6.990702 6.940328 6.985962 6.796459 31 C 10.052827 10.349834 10.260934 10.456584 10.431960 32 H 5.707293 6.396440 7.105500 6.703241 5.843656 33 H 5.499253 6.099110 5.993761 4.899134 3.900062 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376972 3.700228 2.720747 37 H 5.620606 6.437068 7.257038 7.639041 7.172958 38 H 7.232992 7.853213 8.386966 8.761689 8.454710 39 H 9.252370 9.702916 9.991439 10.350716 10.192308 40 H 8.343404 8.616010 8.291103 8.269843 8.245881 41 H 5.998866 6.436888 6.242903 6.143955 5.941637 42 H 4.295640 5.226573 5.241830 4.225632 2.928674 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472915 5.509851 4.953686 3.761356 2.419432 30 C 5.114796 4.125740 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346465 7.349428 9.047315 9.483746 10.918718 33 H 5.014464 6.460421 8.787085 8.611536 9.788022 34 H 2.965861 3.099623 4.347835 4.738504 6.080127 35 H 4.882071 5.318205 6.780138 6.366887 7.077234 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853569 2.728393 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151343 6.480838 6.206919 7.346632 43 H 3.051539 4.062905 6.029328 6.066405 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931969 13.254925 13.654644 12.787390 11.411861 33 H 11.073932 12.193847 12.177026 11.026340 9.779117 34 H 6.997239 8.275411 8.737822 8.029925 6.705457 35 H 8.162113 9.020695 8.931279 7.955794 6.972175 36 H 6.257556 7.314512 7.289796 6.190092 4.902505 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624317 9.729925 9.737914 8.631980 7.368874 43 H 8.451762 9.652884 9.877448 8.943526 7.634837 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464036 4.163096 0.000000 34 H 10.130253 5.620926 6.059285 0.000000 35 H 10.053593 8.144772 6.989121 4.186854 0.000000 36 H 8.603519 6.919805 4.897450 3.974545 5.127156 37 H 6.632546 9.730291 9.760058 5.053164 7.592928 38 H 4.580538 11.775566 11.293630 6.878028 8.504236 39 H 2.671744 14.059967 13.175710 9.049518 9.917649 40 H 2.673083 13.269104 11.201515 8.647807 8.139729 41 H 4.596757 10.792082 8.889414 6.311547 6.322119 42 H 11.039105 5.196736 2.577365 4.781786 6.217930 43 H 11.230185 4.791361 3.556570 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621718 2.248050 0.000000 39 H 8.318563 4.700132 2.453234 0.000000 40 H 6.499436 6.335959 4.949131 4.294179 0.000000 41 H 4.083135 4.785244 4.287364 4.948671 2.478736 42 H 2.504246 7.485122 8.874394 10.706402 8.879195 43 H 3.185299 6.905715 8.515489 10.536019 9.359233 41 42 43 41 H 0.000000 42 H 6.531312 0.000000 43 H 6.982084 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185737 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571677217 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000005 -0.000004 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1164 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3286 1791. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000793 0.000000127 -0.000000270 2 9 0.000000333 0.000001400 -0.000000248 3 9 0.000000911 -0.000000277 0.000000353 4 8 -0.000000467 -0.000000115 -0.000000130 5 1 -0.000000486 -0.000000130 -0.000000095 6 7 0.000000405 -0.000000489 0.000000157 7 7 -0.000000148 -0.000000293 0.000000045 8 7 0.000000132 -0.000000612 0.000000198 9 7 -0.000000144 -0.000000099 -0.000000009 10 7 -0.000000099 0.000000016 -0.000000060 11 6 -0.000000045 -0.000000359 0.000000078 12 6 0.000000488 -0.000000676 0.000000408 13 6 0.000000091 -0.000000678 0.000000170 14 6 -0.000000030 -0.000000266 0.000000047 15 6 0.000000312 0.000000137 0.000000036 16 6 0.000000196 0.000000601 -0.000000087 17 6 0.000000503 0.000000978 -0.000000070 18 6 0.000000914 0.000000870 0.000000040 19 6 0.000001136 0.000000501 0.000000203 20 6 0.000000875 0.000000090 0.000000230 21 6 0.000000062 -0.000000228 0.000000082 22 6 -0.000000262 -0.000000078 -0.000000064 23 6 -0.000000866 0.000000187 -0.000000289 24 6 -0.000000471 0.000000049 -0.000000143 25 6 -0.000000404 0.000000046 -0.000000126 26 6 -0.000000714 0.000000166 -0.000000264 27 6 -0.000000657 0.000000123 -0.000000242 28 6 -0.000000244 0.000000022 -0.000000105 29 6 0.000000092 -0.000000067 0.000000012 30 6 -0.000000004 -0.000000100 0.000000003 31 6 -0.000000191 0.000000070 0.000000040 32 1 -0.000000197 -0.000000160 -0.000000033 33 1 0.000000801 -0.000000798 0.000000425 34 1 -0.000000189 0.000000677 -0.000000217 35 1 0.000001136 0.000001157 0.000000059 36 1 0.000000304 -0.000000471 0.000000195 37 1 -0.000001168 0.000000308 -0.000000419 38 1 -0.000001050 0.000000277 -0.000000369 39 1 -0.000000917 0.000000264 -0.000000318 40 1 0.000000400 -0.000000189 0.000000170 41 1 0.000000259 -0.000000188 0.000000124 42 1 0.000000395 -0.000000840 0.000000317 43 1 -0.000000204 -0.000000953 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001400 RMS 0.000000455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000027 Search for a local minimum. Step number 238 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -1.00D-11 DEPred=-1.00D-11 R= 9.98D-01 Trust test= 9.98D-01 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.90949683D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68975 0.31025 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 0.00000 -0.00000 2.60814 R7 2.55663 0.00000 -0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 0.00000 0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 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-0.00000 D110 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 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=-1.422408D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681373 5.296132 7.291142 2 9 0 -1.137528 7.905040 3.756145 3 9 0 3.818375 9.714335 3.895164 4 8 0 3.133389 5.687218 4.876691 5 1 0 3.391137 5.429056 3.965710 6 7 0 5.358896 7.366256 0.981250 7 7 0 4.540792 5.973087 2.545038 8 7 0 5.011680 7.104852 3.122678 9 7 0 2.004547 7.550151 8.468184 10 7 0 -0.402252 9.353917 15.460029 11 6 0 4.769134 6.181539 1.262309 12 6 0 5.489064 7.920786 2.171435 13 6 0 4.924411 7.275523 4.563120 14 6 0 3.515674 7.001722 5.052188 15 6 0 2.372617 8.051835 4.905978 16 6 0 1.032755 7.532448 4.538642 17 6 0 0.076649 8.366373 4.096381 18 6 0 0.271847 9.799010 4.214822 19 6 0 1.548665 10.216418 4.189298 20 6 0 2.585996 9.405633 4.365755 21 6 0 3.013397 7.630606 6.283467 22 6 0 2.262694 6.939588 7.351494 23 6 0 1.047643 5.495999 8.873045 24 6 0 1.313248 6.747716 9.348476 25 6 0 0.937735 7.291092 10.666802 26 6 0 0.270500 6.511183 11.617388 27 6 0 -0.076363 7.036760 12.849117 28 6 0 0.242480 8.363437 13.153807 29 6 0 0.909709 9.151791 12.212980 30 6 0 1.251800 8.616346 10.983065 31 6 0 -0.114396 8.912075 14.430052 32 1 0 4.500562 5.453290 0.510664 33 1 0 5.907944 8.892229 2.387989 34 1 0 0.829458 6.475490 4.642601 35 1 0 -0.577639 10.416252 4.500421 36 1 0 3.614117 8.436795 6.691005 37 1 0 0.524776 4.685887 9.358420 38 1 0 0.017958 5.479825 11.399627 39 1 0 -0.593021 6.424976 13.579479 40 1 0 1.156571 10.180324 12.449759 41 1 0 1.768514 9.220242 10.247964 42 1 0 5.254257 8.281104 4.805018 43 1 0 5.585834 6.551657 5.046402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220039 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844445 4.941163 4.201222 0.000000 5 H 3.741585 5.165581 4.307102 0.981309 0.000000 6 N 7.591068 7.084762 4.046921 4.790252 4.065934 7 N 5.582119 6.119031 4.042482 2.738451 1.906827 8 N 5.633693 6.233325 2.971550 2.935000 2.478942 9 N 2.563294 5.674671 5.374586 4.200432 5.166619 10 N 9.356166 11.816124 12.316238 11.745318 12.724532 11 C 6.831181 6.639152 4.507385 3.997971 3.126257 12 C 6.899182 6.813463 2.996541 4.225688 3.718795 13 C 4.677327 6.147732 2.759942 2.414291 2.473311 14 C 3.359555 4.914062 2.964558 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484158 2.966556 16 C 3.605284 2.336933 3.596439 2.816347 3.211616 17 C 4.712538 1.342690 3.982211 4.138890 4.430659 18 C 5.632621 2.404963 3.561912 5.053051 5.374805 19 C 5.817926 3.570116 2.343115 4.847423 5.134543 20 C 5.124864 4.060547 1.354810 3.793059 4.076941 21 C 2.870447 4.867531 3.270154 2.402118 3.218929 22 C 1.744284 5.041840 4.697401 2.907093 3.875387 23 C 1.715803 6.063095 7.088767 4.511956 5.438601 24 C 2.544649 6.214489 6.694408 4.943119 5.918670 25 C 3.990984 7.241605 7.747598 6.396772 7.375025 26 C 4.709917 8.107066 9.081869 7.369671 8.334119 27 C 6.083626 9.195766 10.124804 8.699617 9.670738 28 C 6.771235 9.509501 10.016707 9.166796 10.146219 29 C 6.299688 8.789973 8.829658 8.412440 9.382627 30 C 4.983840 7.644817 7.617823 7.029081 7.998678 31 C 8.201456 10.770015 11.273605 10.593135 11.572495 32 H 7.344889 6.952142 5.484225 4.581056 3.628878 33 H 7.405183 7.244658 2.704392 4.915678 4.562575 34 H 3.021823 2.588137 4.470169 2.446276 2.848755 35 H 6.253550 2.678360 4.492657 6.023045 6.396032 36 H 3.736232 5.610196 3.080675 3.329115 4.064904 37 H 2.446172 6.671708 8.122823 5.281422 6.152206 38 H 4.436253 8.101829 9.417601 7.231709 8.163580 39 H 6.781618 9.949119 11.138503 9.495732 10.454182 40 H 7.123348 9.274629 8.971257 9.024808 9.977320 41 H 4.914167 7.233157 6.693589 6.572345 7.514833 42 H 5.277914 6.488180 2.223452 3.351338 3.508537 43 H 4.675470 6.978539 3.801551 2.605868 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633501 6.149436 0.000000 10 N 15.709127 14.235895 13.659399 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206127 14.606444 13 C 3.609266 2.432316 1.453140 4.883702 12.305921 14 C 4.483624 2.897370 2.443701 3.775356 11.366888 15 C 4.979093 3.820499 3.322888 3.616141 10.990147 16 C 5.603405 4.325781 4.244953 4.047962 11.164842 17 C 6.213405 5.297457 5.185948 4.847233 11.416527 18 C 6.500181 5.970742 5.560331 5.113776 11.274183 19 C 5.738715 5.446308 4.776190 5.062181 11.470806 20 C 4.827308 4.349552 3.566899 4.539914 11.489788 21 C 5.803856 4.365336 3.776259 2.407746 9.942121 22 C 7.095669 5.406096 5.046495 1.298624 8.870134 23 C 9.185053 7.243852 7.167197 2.301982 7.770077 24 C 9.314523 7.569932 7.250276 1.377212 6.861947 25 C 10.647170 8.982328 8.575868 2.457462 5.387564 26 C 11.821605 10.041538 9.746349 3.742173 4.826969 27 C 13.057445 11.341233 10.977086 4.877123 3.506036 28 C 13.241723 11.693385 11.178231 5.071625 2.591407 29 C 12.212091 10.805463 10.180850 4.217513 3.507909 30 C 10.884267 9.434225 8.843472 2.833377 4.829401 31 C 14.601944 13.098168 12.545892 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209133 33 H 2.146849 3.227252 2.130205 7.348909 14.522741 34 H 5.891924 4.292573 4.494134 4.143769 11.261404 35 H 7.545163 7.054330 6.641086 5.534019 11.012372 36 H 6.065609 4.910970 4.057118 2.556407 9.688557 37 H 10.036437 8.012955 8.054078 3.344586 7.738187 38 H 11.858618 9.955053 9.802339 4.101968 5.627791 39 H 13.965195 12.178634 11.883584 5.842834 3.485909 40 H 12.534162 11.280838 10.550584 4.846629 3.489213 41 H 10.109407 8.807078 8.109420 2.452047 5.647629 42 H 3.933077 3.308094 2.067046 4.951131 12.110999 43 H 4.152172 2.771945 2.082400 5.052841 12.335051 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610773 1.516144 0.000000 15 C 4.745274 4.148149 2.689212 1.559068 0.000000 16 C 5.149742 5.060945 3.900204 2.590422 1.483216 17 C 5.901261 5.761788 4.990850 3.821352 2.454761 18 C 6.482980 5.909527 5.304305 4.364450 2.818431 19 C 5.934554 4.986827 4.492690 3.866261 2.424448 20 C 4.979182 3.930345 3.169306 2.667261 1.473139 21 C 5.513115 4.808527 2.595698 1.470995 1.576550 22 C 6.628352 6.181037 3.869446 2.619280 2.688815 23 C 8.499575 8.397463 6.063950 4.791381 4.901579 24 C 8.811913 8.385908 6.018198 4.834594 4.749608 25 C 10.215440 9.658280 7.290319 6.184933 5.985375 26 C 11.294868 10.883309 8.485623 7.339867 7.199690 27 C 12.588263 12.073457 9.681037 8.584641 8.373848 28 C 12.909648 12.179289 9.843980 8.843320 8.524158 29 C 11.984772 11.104886 8.840733 7.917752 7.532747 30 C 10.620406 9.802195 7.516753 6.550378 6.205312 31 C 14.307136 13.514996 11.199296 10.235781 9.880953 32 H 1.080485 3.134299 4.463472 4.898273 5.531669 33 H 3.148315 1.079842 2.883101 4.049065 4.420981 34 H 5.199407 5.468772 4.173129 2.767750 2.221615 35 H 7.550242 6.961064 6.335666 5.358981 3.802494 36 H 5.990908 4.920183 2.755597 2.180561 2.208130 37 H 9.262751 9.314584 7.004135 5.731684 5.879487 38 H 11.217455 11.002309 8.604396 7.405415 7.370694 39 H 13.435946 13.014325 10.604725 9.483075 9.309742 40 H 12.417727 11.380683 9.210513 8.390050 7.932079 41 H 9.948841 8.986735 6.786683 5.913586 5.501540 42 H 4.146601 2.668468 1.085590 2.172690 2.892509 43 H 3.888875 3.185798 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635576 2.647831 22 C 3.126719 4.172561 4.688121 4.609440 3.885941 23 C 4.788988 5.656713 6.388804 6.668649 6.161772 24 C 4.881494 5.633269 6.062121 6.221289 5.788948 25 C 6.133648 6.713280 6.954215 7.133641 6.847718 26 C 7.192542 7.748861 8.099864 8.398750 8.144049 27 C 8.398800 8.854471 9.072063 9.367145 9.201475 28 C 8.691154 9.058944 9.053573 9.246734 9.154676 29 C 7.844289 8.196953 8.049614 8.119185 8.028282 30 C 6.538609 6.990700 6.940326 6.985960 6.796458 31 C 10.052827 10.349833 10.260934 10.456584 10.431960 32 H 5.707292 6.396438 7.105498 6.703240 5.843655 33 H 5.499253 6.099109 5.993761 4.899133 3.900062 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376972 3.700229 2.720747 37 H 5.620606 6.437068 7.257038 7.639041 7.172958 38 H 7.232993 7.853216 8.386969 8.761691 8.454711 39 H 9.252371 9.702918 9.991441 10.350718 10.192309 40 H 8.343402 8.616007 8.291100 8.269841 8.245879 41 H 5.998863 6.436884 6.242899 6.143952 5.941635 42 H 4.295640 5.226572 5.241830 4.225632 2.928674 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472915 5.509851 4.953686 3.761356 2.419432 30 C 5.114796 4.125740 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346465 7.349428 9.047314 9.483746 10.918718 33 H 5.014464 6.460421 8.787085 8.611536 9.788022 34 H 2.965860 3.099622 4.347835 4.738504 6.080126 35 H 4.882072 5.318205 6.780139 6.366887 7.077234 36 H 1.084846 2.122314 4.471730 3.899890 4.927739 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853569 2.728393 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480838 6.206919 7.346632 43 H 3.051539 4.062905 6.029328 6.066405 7.330790 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254925 13.654643 12.787389 11.411861 33 H 11.073932 12.193847 12.177026 11.026340 9.779117 34 H 6.997240 8.275412 8.737821 8.029923 6.705455 35 H 8.162115 9.020696 8.931278 7.955792 6.972172 36 H 6.257556 7.314512 7.289796 6.190093 4.902506 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624317 9.729925 9.737914 8.631981 7.368875 43 H 8.451762 9.652884 9.877449 8.943527 7.634839 31 32 33 34 35 31 C 0.000000 32 H 15.066864 0.000000 33 H 13.464036 4.163096 0.000000 34 H 10.130252 5.620925 6.059285 0.000000 35 H 10.053592 8.144770 6.989121 4.186854 0.000000 36 H 8.603520 6.919805 4.897450 3.974545 5.127156 37 H 6.632546 9.730291 9.760058 5.053163 7.592928 38 H 4.580538 11.775566 11.293629 6.878029 8.504240 39 H 2.671745 14.059967 13.175710 9.049519 9.917652 40 H 2.673083 13.269104 11.201516 8.647805 8.139725 41 H 4.596757 10.792082 8.889415 6.311545 6.322114 42 H 11.039105 5.196736 2.577365 4.781785 6.217930 43 H 11.230186 4.791361 3.556570 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621718 2.248050 0.000000 39 H 8.318563 4.700132 2.453234 0.000000 40 H 6.499437 6.335959 4.949131 4.294179 0.000000 41 H 4.083136 4.785244 4.287364 4.948672 2.478736 42 H 2.504246 7.485122 8.874393 10.706402 8.879197 43 H 3.185299 6.905716 8.515488 10.536019 9.359235 41 42 43 41 H 0.000000 42 H 6.531313 0.000000 43 H 6.982086 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185738 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571999870 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2499 847. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000811 0.000000112 -0.000000266 2 9 0.000000344 0.000001398 -0.000000234 3 9 0.000000930 -0.000000243 0.000000362 4 8 -0.000000467 -0.000000111 -0.000000083 5 1 -0.000000473 -0.000000137 -0.000000132 6 7 0.000000427 -0.000000543 0.000000152 7 7 -0.000000125 -0.000000312 0.000000043 8 7 0.000000066 -0.000000632 0.000000181 9 7 -0.000000140 -0.000000088 0.000000016 10 7 -0.000000091 0.000000035 -0.000000012 11 6 0.000000037 -0.000000364 0.000000127 12 6 0.000000428 -0.000000612 0.000000377 13 6 0.000000064 -0.000000685 0.000000162 14 6 -0.000000037 -0.000000218 0.000000044 15 6 0.000000290 0.000000067 0.000000045 16 6 0.000000197 0.000000609 -0.000000089 17 6 0.000000515 0.000000964 -0.000000107 18 6 0.000000946 0.000000896 0.000000091 19 6 0.000001066 0.000000501 0.000000206 20 6 0.000000879 0.000000083 0.000000162 21 6 0.000000069 -0.000000225 0.000000059 22 6 -0.000000261 -0.000000086 -0.000000050 23 6 -0.000000850 0.000000174 -0.000000293 24 6 -0.000000479 0.000000053 -0.000000173 25 6 -0.000000410 0.000000046 -0.000000135 26 6 -0.000000855 0.000000203 -0.000000284 27 6 -0.000000742 0.000000258 -0.000000257 28 6 -0.000000239 0.000000045 -0.000000061 29 6 0.000000166 -0.000000167 0.000000139 30 6 0.000000106 -0.000000103 0.000000083 31 6 -0.000000149 -0.000000019 -0.000000151 32 1 -0.000000172 -0.000000162 -0.000000017 33 1 0.000000802 -0.000000773 0.000000425 34 1 -0.000000186 0.000000677 -0.000000219 35 1 0.000001137 0.000001153 0.000000057 36 1 0.000000297 -0.000000455 0.000000202 37 1 -0.000001163 0.000000307 -0.000000416 38 1 -0.000001129 0.000000296 -0.000000408 39 1 -0.000000980 0.000000289 -0.000000370 40 1 0.000000475 -0.000000233 0.000000186 41 1 0.000000329 -0.000000211 0.000000146 42 1 0.000000392 -0.000000839 0.000000314 43 1 -0.000000199 -0.000000950 0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001398 RMS 0.000000461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000506 RMS 0.000000101 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= 2.36D-11 DEPred=-1.42D-12 R=-1.66D+01 Trust test=-1.66D+01 RLast= 6.00D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-3.40776282D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19060 0.80940 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 0.00000 -0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 0.00000 -0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 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D108 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D110 3.14110 0.00000 -0.00000 -0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000001 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=-6.080175D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681371 5.296133 7.291140 2 9 0 -1.137529 7.905040 3.756143 3 9 0 3.818374 9.714336 3.895163 4 8 0 3.133389 5.687219 4.876691 5 1 0 3.391138 5.429056 3.965711 6 7 0 5.358896 7.366254 0.981251 7 7 0 4.540796 5.973085 2.545040 8 7 0 5.011680 7.104852 3.122679 9 7 0 2.004546 7.550152 8.468184 10 7 0 -0.402249 9.353916 15.460031 11 6 0 4.769138 6.181535 1.262311 12 6 0 5.489063 7.920786 2.171435 13 6 0 4.924410 7.275525 4.563121 14 6 0 3.515674 7.001723 5.052187 15 6 0 2.372616 8.051835 4.905977 16 6 0 1.032755 7.532448 4.538640 17 6 0 0.076648 8.366373 4.096380 18 6 0 0.271845 9.799010 4.214821 19 6 0 1.548664 10.216419 4.189297 20 6 0 2.585995 9.405633 4.365754 21 6 0 3.013396 7.630607 6.283466 22 6 0 2.262693 6.939589 7.351493 23 6 0 1.047641 5.496000 8.873044 24 6 0 1.313247 6.747717 9.348475 25 6 0 0.937735 7.291092 10.666802 26 6 0 0.270498 6.511183 11.617387 27 6 0 -0.076364 7.036760 12.849116 28 6 0 0.242481 8.363436 13.153808 29 6 0 0.909712 9.151790 12.212981 30 6 0 1.251803 8.616345 10.983067 31 6 0 -0.114393 8.912073 14.430054 32 1 0 4.500568 5.453285 0.510667 33 1 0 5.907940 8.892231 2.387987 34 1 0 0.829457 6.475490 4.642599 35 1 0 -0.577641 10.416252 4.500420 36 1 0 3.614115 8.436796 6.691004 37 1 0 0.524774 4.685888 9.358419 38 1 0 0.017955 5.479826 11.399625 39 1 0 -0.593023 6.424976 13.579478 40 1 0 1.156577 10.180322 12.449762 41 1 0 1.768518 9.220241 10.247966 42 1 0 5.254256 8.281106 4.805018 43 1 0 5.585834 6.551660 5.046404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220038 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844445 4.941163 4.201223 0.000000 5 H 3.741584 5.165583 4.307103 0.981309 0.000000 6 N 7.591067 7.084763 4.046923 4.790251 4.065933 7 N 5.582119 6.119035 4.042485 2.738451 1.906827 8 N 5.633693 6.233326 2.971551 2.934999 2.478942 9 N 2.563294 5.674673 5.374586 4.200431 5.166619 10 N 9.356166 11.816128 12.316239 11.745318 12.724532 11 C 6.831181 6.639155 4.507387 3.997970 3.126257 12 C 6.899181 6.813462 2.996541 4.225687 3.718794 13 C 4.677327 6.147732 2.759942 2.414291 2.473311 14 C 3.359555 4.914062 2.964558 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484158 2.966557 16 C 3.605283 2.336933 3.596439 2.816347 3.211617 17 C 4.712537 1.342690 3.982211 4.138890 4.430660 18 C 5.632620 2.404963 3.561912 5.053051 5.374807 19 C 5.817925 3.570116 2.343115 4.847423 5.134544 20 C 5.124863 4.060547 1.354810 3.793059 4.076942 21 C 2.870447 4.867531 3.270154 2.402118 3.218929 22 C 1.744284 5.041840 4.697401 2.907093 3.875387 23 C 1.715803 6.063095 7.088767 4.511956 5.438601 24 C 2.544649 6.214490 6.694409 4.943119 5.918670 25 C 3.990984 7.241607 7.747598 6.396772 7.375025 26 C 4.709917 8.107067 9.081869 7.369670 8.334119 27 C 6.083626 9.195768 10.124805 8.699617 9.670738 28 C 6.771235 9.509504 10.016708 9.166796 10.146219 29 C 6.299688 8.789977 8.829659 8.412440 9.382627 30 C 4.983840 7.644821 7.617824 7.029080 7.998678 31 C 8.201456 10.770018 11.273606 10.593135 11.572495 32 H 7.344889 6.952148 5.484228 4.581056 3.628878 33 H 7.405182 7.244655 2.704389 4.915677 4.562574 34 H 3.021822 2.588137 4.470169 2.446276 2.848756 35 H 6.253549 2.678360 4.492657 6.023045 6.396034 36 H 3.736232 5.610196 3.080675 3.329115 4.064904 37 H 2.446172 6.671707 8.122823 5.281422 6.152206 38 H 4.436253 8.101828 9.417601 7.231709 8.163579 39 H 6.781618 9.949120 11.138503 9.495732 10.454181 40 H 7.123348 9.274634 8.971258 9.024808 9.977320 41 H 4.914167 7.233162 6.693590 6.572345 7.514833 42 H 5.277914 6.488180 2.223452 3.351338 3.508537 43 H 4.675470 6.978540 3.801551 2.605868 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633501 6.149436 0.000000 10 N 15.709127 14.235895 13.659399 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838411 15.439641 12 C 1.319465 2.198255 1.341084 7.206127 14.606444 13 C 3.609266 2.432315 1.453140 4.883702 12.305920 14 C 4.483624 2.897371 2.443701 3.775356 11.366888 15 C 4.979093 3.820501 3.322888 3.616142 10.990148 16 C 5.603405 4.325785 4.244954 4.047963 11.164845 17 C 6.213406 5.297461 5.185949 4.847234 11.416530 18 C 6.500182 5.970746 5.560332 5.113777 11.274186 19 C 5.738717 5.446312 4.776191 5.062181 11.470808 20 C 4.827309 4.349556 3.566900 4.539914 11.489789 21 C 5.803856 4.365336 3.776259 2.407746 9.942121 22 C 7.095669 5.406097 5.046495 1.298624 8.870134 23 C 9.185052 7.243851 7.167197 2.301982 7.770077 24 C 9.314522 7.569932 7.250276 1.377212 6.861947 25 C 10.647170 8.982328 8.575868 2.457462 5.387564 26 C 11.821605 10.041538 9.746349 3.742173 4.826969 27 C 13.057445 11.341233 10.977086 4.877123 3.506036 28 C 13.241723 11.693385 11.178230 5.071625 2.591407 29 C 12.212091 10.805463 10.180849 4.217513 3.507909 30 C 10.884267 9.434225 8.843471 2.833377 4.829400 31 C 14.601944 13.098168 12.545892 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599363 16.209134 33 H 2.146849 3.227252 2.130205 7.348908 14.522740 34 H 5.891923 4.292575 4.494134 4.143770 11.261407 35 H 7.545165 7.054335 6.641088 5.534019 11.012375 36 H 6.065609 4.910971 4.057118 2.556407 9.688556 37 H 10.036436 8.012955 8.054078 3.344586 7.738187 38 H 11.858617 9.955053 9.802338 4.101968 5.627791 39 H 13.965195 12.178634 11.883584 5.842834 3.485909 40 H 12.534162 11.280838 10.550583 4.846629 3.489213 41 H 10.109407 8.807078 8.109420 2.452047 5.647629 42 H 3.933077 3.308094 2.067046 4.951130 12.110998 43 H 4.152172 2.771944 2.082400 5.052839 12.335048 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075174 3.610772 1.516144 0.000000 15 C 4.745275 4.148148 2.689212 1.559068 0.000000 16 C 5.149744 5.060943 3.900204 2.590422 1.483216 17 C 5.901264 5.761787 4.990851 3.821352 2.454761 18 C 6.482984 5.909527 5.304305 4.364450 2.818431 19 C 5.934558 4.986826 4.492690 3.866261 2.424448 20 C 4.979185 3.930345 3.169306 2.667260 1.473139 21 C 5.513115 4.808527 2.595698 1.470995 1.576550 22 C 6.628352 6.181036 3.869446 2.619280 2.688815 23 C 8.499574 8.397462 6.063950 4.791381 4.901579 24 C 8.811912 8.385907 6.018198 4.834593 4.749609 25 C 10.215440 9.658279 7.290319 6.184933 5.985376 26 C 11.294867 10.883308 8.485623 7.339866 7.199690 27 C 12.588263 12.073456 9.681037 8.584641 8.373849 28 C 12.909648 12.179288 9.843979 8.843320 8.524159 29 C 11.984772 11.104885 8.840732 7.917752 7.532749 30 C 10.620407 9.802195 7.516751 6.550377 6.205314 31 C 14.307137 13.514995 11.199295 10.235780 9.880955 32 H 1.080485 3.134299 4.463472 4.898274 5.531672 33 H 3.148315 1.079842 2.883101 4.049064 4.420978 34 H 5.199408 5.468770 4.173130 2.767750 2.221615 35 H 7.550246 6.961064 6.335666 5.358981 3.802494 36 H 5.990909 4.920183 2.755597 2.180561 2.208130 37 H 9.262751 9.314583 7.004135 5.731684 5.879487 38 H 11.217454 11.002308 8.604396 7.405415 7.370694 39 H 13.435945 13.014324 10.604725 9.483074 9.309743 40 H 12.417727 11.380683 9.210512 8.390050 7.932081 41 H 9.948842 8.986734 6.786682 5.913586 5.501542 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888874 3.185799 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635576 2.647831 22 C 3.126719 4.172561 4.688121 4.609440 3.885941 23 C 4.788988 5.656712 6.388803 6.668648 6.161772 24 C 4.881495 5.633270 6.062122 6.221289 5.788948 25 C 6.133649 6.713282 6.954217 7.133642 6.847719 26 C 7.192543 7.748862 8.099864 8.398750 8.144050 27 C 8.398801 8.854472 9.072064 9.367146 9.201475 28 C 8.691156 9.058947 9.053576 9.246736 9.154678 29 C 7.844292 8.196957 8.049618 8.119188 8.028284 30 C 6.538612 6.990703 6.940329 6.985963 6.796460 31 C 10.052829 10.349836 10.260937 10.456586 10.431962 32 H 5.707295 6.396443 7.105503 6.703245 5.843658 33 H 5.499250 6.099106 5.993758 4.899130 3.900059 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376971 3.700228 2.720747 37 H 5.620606 6.437068 7.257037 7.639041 7.172958 38 H 7.232993 7.853215 8.386968 8.761690 8.454711 39 H 9.252372 9.702919 9.991442 10.350718 10.192310 40 H 8.343405 8.616011 8.291104 8.269844 8.245882 41 H 5.998866 6.436888 6.242904 6.143955 5.941638 42 H 4.295639 5.226572 5.241830 4.225631 2.928674 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509851 4.953686 3.761356 2.419432 30 C 5.114796 4.125740 3.772324 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704826 4.230439 32 H 6.346466 7.349428 9.047314 9.483746 10.918718 33 H 5.014463 6.460420 8.787084 8.611535 9.788021 34 H 2.965861 3.099623 4.347835 4.738505 6.080128 35 H 4.882071 5.318205 6.780138 6.366887 7.077236 36 H 1.084846 2.122314 4.471730 3.899889 4.927739 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853569 2.728393 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926184 6.141513 5.894713 4.628747 3.402129 41 H 4.449036 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480838 6.206919 7.346632 43 H 3.051538 4.062905 6.029328 6.066404 7.330788 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931969 13.254925 13.654644 12.787390 11.411862 33 H 11.073931 12.193846 12.177025 11.026340 9.779116 34 H 6.997241 8.275413 8.737824 8.029926 6.705458 35 H 8.162116 9.020697 8.931281 7.955796 6.972176 36 H 6.257556 7.314511 7.289796 6.190092 4.902505 37 H 2.915356 4.251228 5.292356 5.314225 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624317 9.729924 9.737914 8.631980 7.368874 43 H 8.451760 9.652882 9.877447 8.943524 7.634836 31 32 33 34 35 31 C 0.000000 32 H 15.066865 0.000000 33 H 13.464036 4.163096 0.000000 34 H 10.130255 5.620927 6.059282 0.000000 35 H 10.053596 8.144776 6.989118 4.186854 0.000000 36 H 8.603519 6.919806 4.897449 3.974545 5.127155 37 H 6.632546 9.730291 9.760057 5.053163 7.592927 38 H 4.580538 11.775566 11.293629 6.878029 8.504238 39 H 2.671745 14.059967 13.175709 9.049520 9.917652 40 H 2.673083 13.269105 11.201515 8.647808 8.139731 41 H 4.596757 10.792083 8.889414 6.311548 6.322119 42 H 11.039105 5.196736 2.577365 4.781785 6.217929 43 H 11.230184 4.791361 3.556572 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621718 2.248050 0.000000 39 H 8.318563 4.700132 2.453234 0.000000 40 H 6.499436 6.335959 4.949131 4.294179 0.000000 41 H 4.083135 4.785244 4.287364 4.948672 2.478736 42 H 2.504246 7.485122 8.874394 10.706402 8.879196 43 H 3.185298 6.905716 8.515488 10.536018 9.359232 41 42 43 41 H 0.000000 42 H 6.531312 0.000000 43 H 6.982083 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185737 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3571278991 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2154. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3442 1160. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1772 1239. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 1 cycles NFock= 1 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 -0.000000745 0.000000108 -0.000000239 2 9 0.000000350 0.000001427 -0.000000221 3 9 0.000000931 -0.000000285 0.000000333 4 8 -0.000000465 -0.000000135 -0.000000119 5 1 -0.000000518 -0.000000101 -0.000000117 6 7 0.000000482 -0.000000451 0.000000279 7 7 -0.000000458 -0.000000271 -0.000000021 8 7 0.000000225 -0.000000640 0.000000142 9 7 -0.000000195 -0.000000081 -0.000000075 10 7 -0.000000160 0.000000032 -0.000000113 11 6 -0.000000207 -0.000000225 0.000000052 12 6 0.000000751 -0.000000766 0.000000367 13 6 0.000000141 -0.000000738 0.000000196 14 6 -0.000000051 -0.000000312 0.000000068 15 6 0.000000317 0.000000182 0.000000078 16 6 0.000000174 0.000000606 -0.000000091 17 6 0.000000484 0.000000962 -0.000000101 18 6 0.000000956 0.000000893 0.000000072 19 6 0.000001144 0.000000456 0.000000207 20 6 0.000000811 0.000000117 0.000000194 21 6 0.000000077 -0.000000227 0.000000083 22 6 -0.000000230 -0.000000086 -0.000000035 23 6 -0.000000822 0.000000174 -0.000000271 24 6 -0.000000503 0.000000056 -0.000000147 25 6 -0.000000389 0.000000040 -0.000000118 26 6 -0.000000661 0.000000157 -0.000000248 27 6 -0.000000650 0.000000084 -0.000000247 28 6 -0.000000250 0.000000013 -0.000000130 29 6 0.000000069 -0.000000034 -0.000000039 30 6 -0.000000024 -0.000000106 -0.000000010 31 6 -0.000000172 0.000000089 0.000000124 32 1 -0.000000256 -0.000000124 -0.000000035 33 1 0.000000860 -0.000000854 0.000000438 34 1 -0.000000197 0.000000663 -0.000000212 35 1 0.000001135 0.000001163 0.000000057 36 1 0.000000308 -0.000000476 0.000000197 37 1 -0.000001164 0.000000308 -0.000000413 38 1 -0.000001043 0.000000275 -0.000000362 39 1 -0.000000927 0.000000270 -0.000000315 40 1 0.000000392 -0.000000179 0.000000173 41 1 0.000000264 -0.000000189 0.000000127 42 1 0.000000417 -0.000000826 0.000000329 43 1 -0.000000203 -0.000000969 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001427 RMS 0.000000463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000566 RMS 0.000000133 Search for a local minimum. Step number 240 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= -1.41D-11 DEPred=-6.08D-12 R= 2.32D+00 Trust test= 2.32D+00 RLast= 8.66D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-5.04616519D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55084 0.44916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 -0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 -0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 -0.00000 0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 -0.00000 0.00000 0.00000 2.49343 R9 2.56077 0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 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-0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.665133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681413 5.296113 7.291159 2 9 0 -1.137531 7.905026 3.756182 3 9 0 3.818372 9.714327 3.895163 4 8 0 3.133398 5.687210 4.876690 5 1 0 3.391125 5.429058 3.965700 6 7 0 5.358896 7.366276 0.981240 7 7 0 4.540747 5.973117 2.545012 8 7 0 5.011671 7.104861 3.122665 9 7 0 2.004560 7.550144 8.468187 10 7 0 -0.402298 9.353944 15.460003 11 6 0 4.769096 6.181575 1.262286 12 6 0 5.489083 7.920788 2.171432 13 6 0 4.924415 7.275518 4.563110 14 6 0 3.515683 7.001713 5.052187 15 6 0 2.372624 8.051825 4.905988 16 6 0 1.032760 7.532437 4.538662 17 6 0 0.076649 8.366360 4.096409 18 6 0 0.271846 9.798998 4.214847 19 6 0 1.548664 10.216408 4.189313 20 6 0 2.585997 9.405623 4.365763 21 6 0 3.013414 7.630595 6.283471 22 6 0 2.262717 6.939576 7.351502 23 6 0 1.047677 5.495984 8.873060 24 6 0 1.313266 6.747708 9.348482 25 6 0 0.937741 7.291091 10.666802 26 6 0 0.270480 6.511192 11.617378 27 6 0 -0.076395 7.036777 12.849101 28 6 0 0.242460 8.363450 13.153794 29 6 0 0.909714 9.151793 12.212975 30 6 0 1.251818 8.616342 10.983067 31 6 0 -0.114430 8.912096 14.430031 32 1 0 4.500500 5.453344 0.510633 33 1 0 5.907994 8.892216 2.387996 34 1 0 0.829464 6.475478 4.642624 35 1 0 -0.577639 10.416239 4.500452 36 1 0 3.614136 8.436784 6.691006 37 1 0 0.524819 4.685869 9.358439 38 1 0 0.017926 5.479839 11.399615 39 1 0 -0.593073 6.425001 13.579456 40 1 0 1.156586 10.180323 12.449756 41 1 0 1.768550 9.220230 10.247973 42 1 0 5.254264 8.281097 4.805013 43 1 0 5.585842 6.551648 5.046380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220050 0.000000 3 F 5.968248 5.277676 0.000000 4 O 2.844447 4.941162 4.201221 0.000000 5 H 3.741585 5.165562 4.307092 0.981309 0.000000 6 N 7.591083 7.084781 4.046913 4.790265 4.065949 7 N 5.582117 6.118990 4.042447 2.738448 1.906827 8 N 5.633695 6.233320 2.971536 2.935003 2.478950 9 N 2.563294 5.674651 5.374583 4.200434 5.166619 10 N 9.356167 11.816063 12.316227 11.745322 12.724534 11 C 6.831189 6.639129 4.507355 3.997977 3.126266 12 C 6.899193 6.813493 2.996548 4.225701 3.718810 13 C 4.677324 6.147731 2.759940 2.414290 2.473316 14 C 3.359555 4.914061 2.964557 1.380167 1.915519 15 C 3.709550 3.696591 2.424018 2.484159 2.966546 16 C 3.605292 2.336933 3.596439 2.816347 3.211600 17 C 4.712549 1.342690 3.982211 4.138889 4.430641 18 C 5.632632 2.404963 3.561912 5.053051 5.374788 19 C 5.817935 3.570116 2.343115 4.847422 5.134528 20 C 5.124869 4.060547 1.354810 3.793059 4.076929 21 C 2.870447 4.867530 3.270154 2.402119 3.218927 22 C 1.744284 5.041835 4.697401 2.907095 3.875387 23 C 1.715803 6.063089 7.088767 4.511959 5.438603 24 C 2.544649 6.214467 6.694406 4.943122 5.918672 25 C 3.990984 7.241570 7.747593 6.396776 7.375027 26 C 4.709918 8.107014 9.081862 7.369676 8.334124 27 C 6.083627 9.195707 10.124796 8.699623 9.670742 28 C 6.771235 9.509449 10.016699 9.166800 10.146221 29 C 6.299688 8.789937 8.829651 8.412442 9.382628 30 C 4.983839 7.644791 7.617818 7.029082 7.998678 31 C 8.201456 10.769957 11.273595 10.593139 11.572497 32 H 7.344896 6.952102 5.484188 4.581061 3.628883 33 H 7.405198 7.244715 2.704429 4.915694 4.562592 34 H 3.021830 2.588137 4.470169 2.446277 2.848742 35 H 6.253563 2.678360 4.492657 6.023045 6.396016 36 H 3.736230 5.610196 3.080676 3.329115 4.064904 37 H 2.446171 6.671705 8.122823 5.281424 6.152208 38 H 4.436254 8.101770 9.417594 7.231716 8.163586 39 H 6.781619 9.949051 11.138493 9.495738 10.454187 40 H 7.123348 9.274599 8.971250 9.024810 9.977319 41 H 4.914167 7.233147 6.693586 6.572345 7.514831 42 H 5.277908 6.488183 2.223457 3.351337 3.508541 43 H 4.675464 6.978537 3.801550 2.605864 2.691628 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355099 0.000000 9 N 8.206080 6.633495 6.149438 0.000000 10 N 15.709130 14.235894 13.659404 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838408 15.439637 12 C 1.319465 2.198255 1.341084 7.206136 14.606451 13 C 3.609266 2.432317 1.453140 4.883708 12.305934 14 C 4.483632 2.897360 2.443701 3.775357 11.366890 15 C 4.979101 3.820470 3.322883 3.616133 10.990129 16 C 5.603421 4.325748 4.244950 4.047947 11.164809 17 C 6.213419 5.297416 5.185942 4.847215 11.416479 18 C 6.500187 5.970697 5.560321 5.113760 11.274133 19 C 5.738715 5.446265 4.776178 5.062170 11.470769 20 C 4.827308 4.349515 3.566888 4.539907 11.489767 21 C 5.803861 4.365324 3.776257 2.407746 9.942120 22 C 7.095677 5.406090 5.046496 1.298624 8.870133 23 C 9.185065 7.243851 7.167201 2.301982 7.770077 24 C 9.314531 7.569929 7.250279 1.377212 6.861947 25 C 10.647177 8.982326 8.575872 2.457462 5.387564 26 C 11.821615 10.041540 9.746357 3.742174 4.826969 27 C 13.057453 11.341235 10.977094 4.877123 3.506036 28 C 13.241727 11.693383 11.178236 5.071625 2.591407 29 C 12.212091 10.805457 10.180850 4.217512 3.507909 30 C 10.884269 9.434218 8.843471 2.833376 4.829400 31 C 14.601947 13.098166 12.545897 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599357 16.209126 33 H 2.146849 3.227252 2.130205 7.348923 14.522753 34 H 5.891945 4.292548 4.494135 4.143753 11.261371 35 H 7.545169 7.054286 6.641077 5.534001 11.012310 36 H 6.065608 4.910960 4.057115 2.556411 9.688562 37 H 10.036451 8.012956 8.054082 3.344586 7.738188 38 H 11.858632 9.955060 9.802350 4.101969 5.627791 39 H 13.965206 12.178639 11.883595 5.842835 3.485909 40 H 12.534159 11.280828 10.550582 4.846628 3.489213 41 H 10.109405 8.807066 8.109416 2.452045 5.647629 42 H 3.933075 3.308093 2.067045 4.951132 12.111008 43 H 4.152166 2.771960 2.082401 5.052854 12.335081 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480844 2.540737 0.000000 14 C 4.075172 3.610783 1.516144 0.000000 15 C 4.745258 4.148166 2.689211 1.559068 0.000000 16 C 5.149726 5.060969 3.900203 2.590422 1.483215 17 C 5.901237 5.761814 4.990850 3.821352 2.454760 18 C 6.482948 5.909549 5.304303 4.364449 2.818431 19 C 5.934521 4.986844 4.492688 3.866261 2.424448 20 C 4.979154 3.930360 3.169304 2.667260 1.473139 21 C 5.513110 4.808535 2.595698 1.470995 1.576550 22 C 6.628352 6.181047 3.869448 2.619281 2.688813 23 C 8.499581 8.397474 6.063952 4.791382 4.901578 24 C 8.811914 8.385917 6.018203 4.834595 4.749602 25 C 10.215441 9.658289 7.290327 6.184935 5.985364 26 C 11.294872 10.883321 8.485636 7.339870 7.199675 27 C 12.588266 12.073468 9.681051 8.584644 8.373832 28 C 12.909646 12.179297 9.843991 8.843322 8.524143 29 C 11.984766 11.104890 8.840740 7.917752 7.532735 30 C 10.620401 9.802200 7.516757 6.550378 6.205303 31 C 14.307134 13.515003 11.199307 10.235782 9.880937 32 H 1.080485 3.134299 4.463473 4.898268 5.531646 33 H 3.148315 1.079842 2.883099 4.049082 4.421016 34 H 5.199401 5.468799 4.173130 2.767750 2.221615 35 H 7.550210 6.961086 6.335664 5.358981 3.802494 36 H 5.990902 4.920186 2.755597 2.180561 2.208130 37 H 9.262760 9.314595 7.004135 5.731684 5.879487 38 H 11.217463 11.002325 8.604412 7.405420 7.370679 39 H 13.435951 13.014338 10.604742 9.483078 9.309724 40 H 12.417718 11.380685 9.210517 8.390049 7.932068 41 H 9.948832 8.986736 6.786682 5.913584 5.501534 42 H 4.146600 2.668466 1.085590 2.172690 2.892510 43 H 3.888881 3.185786 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641399 3.734861 4.061696 3.635577 2.647832 22 C 3.126715 4.172557 4.688119 4.609440 3.885941 23 C 4.788984 5.656709 6.388802 6.668648 6.161772 24 C 4.881480 5.633252 6.062106 6.221279 5.788942 25 C 6.133626 6.713252 6.954188 7.133622 6.847707 26 C 7.192512 7.748820 8.099824 8.398722 8.144033 27 C 8.398767 8.854425 9.072016 9.367113 9.201456 28 C 8.691125 9.058903 9.053531 9.246704 9.154659 29 C 7.844268 8.196923 8.049584 8.119164 8.028269 30 C 6.538592 6.990678 6.940305 6.985945 6.796449 31 C 10.052795 10.349787 10.260887 10.456550 10.431940 32 H 5.707265 6.396398 7.105450 6.703193 5.843617 33 H 5.499298 6.099162 5.993813 4.899182 3.900104 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387563 4.376973 3.700231 2.720749 37 H 5.620605 6.437067 7.257039 7.639043 7.172960 38 H 7.232960 7.853170 8.386925 8.761661 8.454694 39 H 9.252334 9.702865 9.991388 10.350681 10.192288 40 H 8.343383 8.615982 8.291074 8.269822 8.245867 41 H 5.998855 6.436875 6.242892 6.143947 5.941631 42 H 4.295642 5.226575 5.241833 4.225635 2.928677 43 H 4.685113 5.877655 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587525 2.540080 1.474534 0.000000 26 C 6.101419 4.727602 3.027535 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472914 5.509850 4.953686 3.761356 2.419432 30 C 5.114794 4.125740 3.772325 2.483432 1.398198 31 C 8.819983 7.723163 6.625726 5.704825 4.230439 32 H 6.346456 7.349425 9.047319 9.483745 10.918715 33 H 5.014480 6.460436 8.787100 8.611551 9.788036 34 H 2.965858 3.099616 4.347828 4.738488 6.080104 35 H 4.882072 5.318203 6.780137 6.366870 7.077203 36 H 1.084846 2.122315 4.471730 3.899892 4.927743 37 H 4.931526 3.482425 1.079472 2.207471 2.944401 38 H 6.306634 4.853570 2.728393 2.737251 2.159563 39 H 8.227490 6.870788 5.070039 4.651818 3.402507 40 H 6.926182 6.141512 5.894714 4.628747 3.402129 41 H 4.449033 3.719560 4.034854 2.670156 2.141784 42 H 2.762318 4.151342 6.480836 6.206921 7.346636 43 H 3.051542 4.062910 6.029332 6.066418 7.330809 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719632 32 H 11.931970 13.254924 13.654638 12.787380 11.411852 33 H 11.073949 12.193863 12.177039 11.026350 9.779128 34 H 6.997209 8.275379 8.737792 8.029901 6.705438 35 H 8.162067 9.020640 8.931228 7.955756 6.972148 36 H 6.257562 7.314518 7.289801 6.190095 4.902507 37 H 2.915356 4.251229 5.292357 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624326 9.729934 9.737921 8.631983 7.368875 43 H 8.451789 9.652913 9.877475 8.943546 7.634853 31 32 33 34 35 31 C 0.000000 32 H 15.066857 0.000000 33 H 13.464049 4.163097 0.000000 34 H 10.130221 5.620909 6.059327 0.000000 35 H 10.053535 8.144721 6.989173 4.186854 0.000000 36 H 8.603525 6.919795 4.897459 3.974543 5.127158 37 H 6.632547 9.730300 9.760072 5.053159 7.592930 38 H 4.580538 11.775572 11.293648 6.877995 8.504187 39 H 2.671745 14.059969 13.175728 9.049482 9.917587 40 H 2.673083 13.269091 11.201523 8.647786 8.139695 41 H 4.596757 10.792070 8.889422 6.311535 6.322107 42 H 11.039113 5.196734 2.577363 4.781787 6.217932 43 H 11.230215 4.791371 3.556550 4.774092 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621725 2.248049 0.000000 39 H 8.318571 4.700132 2.453234 0.000000 40 H 6.499437 6.335961 4.949131 4.294179 0.000000 41 H 4.083134 4.785245 4.287364 4.948671 2.478736 42 H 2.504243 7.485119 8.874405 10.706414 8.879197 43 H 3.185303 6.905718 8.515519 10.536053 9.359251 41 42 43 41 H 0.000000 42 H 6.531308 0.000000 43 H 6.982093 1.777413 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185751 0.0636832 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3580453885 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000055 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3339 3232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 607. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 2347 1827. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000772 0.000000121 -0.000000318 2 9 0.000000418 0.000001461 -0.000000220 3 9 0.000001010 -0.000000265 0.000000306 4 8 -0.000000566 -0.000000105 0.000000043 5 1 -0.000000439 -0.000000128 -0.000000231 6 7 0.000000251 -0.000000507 0.000000244 7 7 -0.000000043 -0.000000437 0.000000022 8 7 0.000000277 -0.000000566 0.000000387 9 7 -0.000000174 -0.000000080 0.000000026 10 7 -0.000000081 0.000000043 0.000000030 11 6 0.000000085 -0.000000343 0.000000052 12 6 0.000000341 -0.000000594 0.000000139 13 6 0.000000004 -0.000000682 0.000000089 14 6 -0.000000049 -0.000000181 0.000000026 15 6 0.000000338 0.000000013 0.000000033 16 6 0.000000133 0.000000617 -0.000000082 17 6 0.000000453 0.000000912 -0.000000122 18 6 0.000000998 0.000000964 0.000000050 19 6 0.000001003 0.000000434 0.000000197 20 6 0.000000822 0.000000148 0.000000316 21 6 0.000000074 -0.000000266 0.000000079 22 6 -0.000000295 -0.000000067 -0.000000058 23 6 -0.000000948 0.000000205 -0.000000333 24 6 -0.000000393 0.000000034 -0.000000123 25 6 -0.000000433 -0.000000002 -0.000000137 26 6 -0.000000726 0.000000180 -0.000000240 27 6 -0.000000646 0.000000092 -0.000000297 28 6 -0.000000215 0.000000053 -0.000000112 29 6 0.000000105 -0.000000113 -0.000000048 30 6 -0.000000004 -0.000000002 0.000000045 31 6 -0.000000215 0.000000026 -0.000000020 32 1 -0.000000164 -0.000000159 0.000000003 33 1 0.000000817 -0.000000805 0.000000433 34 1 -0.000000175 0.000000688 -0.000000222 35 1 0.000001146 0.000001138 0.000000055 36 1 0.000000306 -0.000000455 0.000000207 37 1 -0.000001157 0.000000323 -0.000000406 38 1 -0.000001061 0.000000284 -0.000000371 39 1 -0.000000932 0.000000259 -0.000000319 40 1 0.000000431 -0.000000191 0.000000184 41 1 0.000000272 -0.000000208 0.000000149 42 1 0.000000414 -0.000000862 0.000000331 43 1 -0.000000207 -0.000000978 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001461 RMS 0.000000458 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 0.000000057 Search for a local minimum. Step number 241 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -1.36D-11 DEPred=-6.67D-11 R= 2.05D-01 Trust test= 2.05D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-7.07431337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83588 0.16412 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 0.00000 0.00000 3.24240 R3 2.53732 -0.00000 -0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 -0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 -0.00000 -0.00000 -0.00000 2.74604 R13 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0.00000 -0.00000 -0.00087 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 3.14109 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 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 0.000024 0.000004 NO Predicted change in Energy=-2.082382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681391 5.296123 7.291149 2 9 0 -1.137525 7.905049 3.756162 3 9 0 3.818384 9.714331 3.895171 4 8 0 3.133388 5.687215 4.876689 5 1 0 3.391127 5.429056 3.965704 6 7 0 5.358886 7.366263 0.981244 7 7 0 4.540771 5.973095 2.545026 8 7 0 5.011675 7.104850 3.122672 9 7 0 2.004554 7.550147 8.468186 10 7 0 -0.402283 9.353930 15.460014 11 6 0 4.769111 6.181551 1.262298 12 6 0 5.489066 7.920783 2.171432 13 6 0 4.924414 7.275514 4.563115 14 6 0 3.515678 7.001716 5.052187 15 6 0 2.372624 8.051834 4.905985 16 6 0 1.032759 7.532451 4.538653 17 6 0 0.076655 8.366379 4.096394 18 6 0 0.271856 9.799015 4.214834 19 6 0 1.548676 10.216420 4.189307 20 6 0 2.586005 9.405632 4.365763 21 6 0 3.013408 7.630599 6.283470 22 6 0 2.262706 6.939582 7.351498 23 6 0 1.047658 5.495992 8.873051 24 6 0 1.313257 6.747712 9.348479 25 6 0 0.937738 7.291091 10.666802 26 6 0 0.270513 6.511178 11.617392 27 6 0 -0.076359 7.036759 12.849117 28 6 0 0.242466 8.363442 13.153799 29 6 0 0.909686 9.151799 12.212968 30 6 0 1.251786 8.616351 10.983057 31 6 0 -0.114419 8.912084 14.430040 32 1 0 4.500526 5.453311 0.510649 33 1 0 5.907960 8.892220 2.387989 34 1 0 0.829458 6.475493 4.642614 35 1 0 -0.577627 10.416260 4.500434 36 1 0 3.614132 8.436785 6.691007 37 1 0 0.524793 4.685880 9.358427 38 1 0 0.017986 5.479816 11.399638 39 1 0 -0.593009 6.424972 13.579483 40 1 0 1.156535 10.180336 12.449741 41 1 0 1.768493 9.220249 10.247953 42 1 0 5.254266 8.281092 4.805016 43 1 0 5.585836 6.551643 5.046390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220049 0.000000 3 F 5.968246 5.277676 0.000000 4 O 2.844444 4.941161 4.201222 0.000000 5 H 3.741583 5.165573 4.307099 0.981310 0.000000 6 N 7.591070 7.084760 4.046917 4.790255 4.065938 7 N 5.582116 6.119015 4.042472 2.738450 1.906827 8 N 5.633692 6.233321 2.971546 2.935001 2.478945 9 N 2.563294 5.674662 5.374582 4.200432 5.166619 10 N 9.356167 11.816090 12.316230 11.745320 12.724533 11 C 6.831181 6.639138 4.507375 3.997972 3.126259 12 C 6.899183 6.813467 2.996543 4.225691 3.718799 13 C 4.677323 6.147731 2.759942 2.414290 2.473313 14 C 3.359554 4.914061 2.964557 1.380167 1.915521 15 C 3.709548 3.696591 2.424019 2.484159 2.966553 16 C 3.605290 2.336933 3.596439 2.816346 3.211610 17 C 4.712547 1.342690 3.982211 4.138888 4.430651 18 C 5.632631 2.404962 3.561912 5.053050 5.374798 19 C 5.817934 3.570116 2.343115 4.847423 5.134538 20 C 5.124867 4.060547 1.354810 3.793059 4.076938 21 C 2.870447 4.867531 3.270152 2.402118 3.218929 22 C 1.744284 5.041839 4.697400 2.907093 3.875387 23 C 1.715803 6.063096 7.088766 4.511956 5.438601 24 C 2.544649 6.214481 6.694405 4.943120 5.918670 25 C 3.990984 7.241589 7.747594 6.396773 7.375025 26 C 4.709917 8.107058 9.081866 7.369671 8.334119 27 C 6.083626 9.195751 10.124800 8.699618 9.670739 28 C 6.771235 9.509474 10.016701 9.166798 10.146220 29 C 6.299688 8.789939 8.829650 8.412442 9.382628 30 C 4.983840 7.644787 7.617816 7.029082 7.998679 31 C 8.201456 10.769984 11.273599 10.593137 11.572496 32 H 7.344889 6.952122 5.484213 4.581057 3.628879 33 H 7.405185 7.244671 2.704401 4.915683 4.562580 34 H 3.021827 2.588137 4.470170 2.446276 2.848751 35 H 6.253562 2.678359 4.492657 6.023045 6.396026 36 H 3.736230 5.610197 3.080673 3.329115 4.064904 37 H 2.446172 6.671711 8.122822 5.281421 6.152206 38 H 4.436253 8.101832 9.417599 7.231708 8.163579 39 H 6.781618 9.949108 11.138499 9.495732 10.454182 40 H 7.123348 9.274587 8.971247 9.024811 9.977321 41 H 4.914167 7.233121 6.693580 6.572347 7.514834 42 H 5.277909 6.488182 2.223454 3.351337 3.508538 43 H 4.675463 6.978537 3.801551 2.605866 2.691622 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206074 6.633499 6.149438 0.000000 10 N 15.709127 14.235896 13.659404 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838408 15.439639 12 C 1.319465 2.198255 1.341084 7.206129 14.606448 13 C 3.609266 2.432316 1.453140 4.883706 12.305930 14 C 4.483625 2.897367 2.443701 3.775356 11.366890 15 C 4.979093 3.820490 3.322887 3.616136 10.990136 16 C 5.603406 4.325770 4.244952 4.047953 11.164822 17 C 6.213402 5.297442 5.185944 4.847225 11.416501 18 C 6.500174 5.970725 5.560326 5.113771 11.274158 19 C 5.738708 5.446292 4.776185 5.062177 11.470788 20 C 4.827304 4.349540 3.566896 4.539910 11.489776 21 C 5.803856 4.365332 3.776258 2.407746 9.942121 22 C 7.095670 5.406094 5.046495 1.298624 8.870134 23 C 9.185054 7.243850 7.167197 2.301982 7.770077 24 C 9.314523 7.569930 7.250277 1.377211 6.861947 25 C 10.647170 8.982327 8.575870 2.457462 5.387564 26 C 11.821606 10.041537 9.746350 3.742173 4.826969 27 C 13.057445 11.341233 10.977088 4.877123 3.506036 28 C 13.241723 11.693385 11.178235 5.071625 2.591408 29 C 12.212090 10.805463 10.180854 4.217513 3.507910 30 C 10.884267 9.434225 8.843475 2.833378 4.829401 31 C 14.601944 13.098169 12.545897 6.472143 1.157125 32 H 2.148866 2.100115 3.132334 8.599359 16.209129 33 H 2.146849 3.227252 2.130206 7.348913 14.522747 34 H 5.891928 4.292566 4.494135 4.143758 11.261382 35 H 7.545156 7.054313 6.641082 5.534014 11.012342 36 H 6.065607 4.910967 4.057117 2.556410 9.688561 37 H 10.036439 8.012954 8.054078 3.344586 7.738187 38 H 11.858619 9.955052 9.802338 4.101968 5.627792 39 H 13.965196 12.178634 11.883586 5.842834 3.485910 40 H 12.534161 11.280838 10.550590 4.846629 3.489212 41 H 10.109406 8.807078 8.109425 2.452047 5.647629 42 H 3.933077 3.308093 2.067046 4.951133 12.111008 43 H 4.152172 2.771949 2.082401 5.052848 12.335069 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075172 3.610775 1.516144 0.000000 15 C 4.745267 4.148152 2.689213 1.559069 0.000000 16 C 5.149734 5.060950 3.900204 2.590422 1.483215 17 C 5.901247 5.761791 4.990850 3.821352 2.454761 18 C 6.482963 5.909529 5.304304 4.364450 2.818431 19 C 5.934539 4.986827 4.492690 3.866262 2.424448 20 C 4.979171 3.930347 3.169306 2.667261 1.473139 21 C 5.513112 4.808528 2.595698 1.470995 1.576549 22 C 6.628351 6.181039 3.869447 2.619280 2.688814 23 C 8.499575 8.397465 6.063949 4.791381 4.901579 24 C 8.811911 8.385910 6.018200 4.834594 4.749605 25 C 10.215439 9.658282 7.290324 6.184934 5.985369 26 C 11.294867 10.883311 8.485625 7.339867 7.199686 27 C 12.588262 12.073459 9.681041 8.584642 8.373843 28 C 12.909646 12.179292 9.843987 8.843321 8.524149 29 C 11.984770 11.104889 8.840743 7.917754 7.532736 30 C 10.620404 9.802199 7.516761 6.550379 6.205301 31 C 14.307135 13.514999 11.199304 10.235782 9.880944 32 H 1.080485 3.134299 4.463472 4.898270 5.531660 33 H 3.148315 1.079842 2.883101 4.049070 4.420990 34 H 5.199404 5.468779 4.173130 2.767750 2.221615 35 H 7.550225 6.961065 6.335666 5.358982 3.802494 36 H 5.990905 4.920183 2.755597 2.180561 2.208130 37 H 9.262752 9.314586 7.004134 5.731683 5.879487 38 H 11.217454 11.002310 8.604395 7.405414 7.370694 39 H 13.435945 13.014327 10.604728 9.483075 9.309738 40 H 12.417724 11.380687 9.210525 8.390053 7.932065 41 H 9.948839 8.986739 6.786694 5.913588 5.501526 42 H 4.146601 2.668467 1.085590 2.172690 2.892510 43 H 3.888877 3.185796 1.093172 2.118526 3.548946 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641399 3.734862 4.061698 3.635578 2.647832 22 C 3.126717 4.172561 4.688123 4.609442 3.885941 23 C 4.788987 5.656714 6.388808 6.668652 6.161772 24 C 4.881487 5.633264 6.062118 6.221287 5.788945 25 C 6.133636 6.713268 6.954206 7.133634 6.847712 26 C 7.192535 7.748855 8.099861 8.398748 8.144047 27 C 8.398790 8.854460 9.072054 9.367139 9.201469 28 C 8.691136 9.058923 9.053554 9.246720 9.154666 29 C 7.844268 8.196926 8.049588 8.119166 8.028269 30 C 6.538590 6.990675 6.940303 6.985944 6.796447 31 C 10.052808 10.349809 10.260911 10.456567 10.431949 32 H 5.707280 6.396419 7.105475 6.703219 5.843640 33 H 5.499264 6.099121 5.993772 4.899143 3.900072 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387564 4.376975 3.700231 2.720748 37 H 5.620606 6.437071 7.257043 7.639045 7.172959 38 H 7.232993 7.853219 8.386975 8.761695 8.454712 39 H 9.252364 9.702911 9.991437 10.350714 10.192306 40 H 8.343376 8.615973 8.291065 8.269816 8.245863 41 H 5.998839 6.436854 6.242869 6.143929 5.941620 42 H 4.295641 5.226574 5.241833 4.225635 2.928677 43 H 4.685114 5.877656 6.282937 5.519406 4.196128 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219504 1.365055 0.000000 25 C 4.861818 3.587525 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270555 2.796157 29 C 6.472916 5.509851 4.953685 3.761356 2.419432 30 C 5.114796 4.125740 3.772324 2.483433 1.398198 31 C 8.819984 7.723163 6.625725 5.704826 4.230439 32 H 6.346461 7.349425 9.047314 9.483743 10.918715 33 H 5.014467 6.460425 8.787088 8.611540 9.788026 34 H 2.965858 3.099618 4.347831 4.738494 6.080112 35 H 4.882075 5.318208 6.780145 6.366885 7.077224 36 H 1.084846 2.122314 4.471730 3.899891 4.927742 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306632 4.853568 2.728393 2.737251 2.159562 39 H 8.227489 6.870788 5.070038 4.651817 3.402507 40 H 6.926185 6.141513 5.894713 4.628747 3.402129 41 H 4.449037 3.719562 4.034854 2.670156 2.141784 42 H 2.762320 4.151343 6.480836 6.206920 7.346635 43 H 3.051540 4.062907 6.029327 6.066410 7.330799 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418753 1.397087 0.000000 30 C 2.407702 2.782312 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931967 13.254922 13.654640 12.787384 11.411856 33 H 11.073935 12.193851 12.177031 11.026347 9.779123 34 H 6.997230 8.275398 8.737802 8.029901 6.705434 35 H 8.162113 9.020687 8.931256 7.955761 6.972146 36 H 6.257557 7.314514 7.289801 6.190099 4.902511 37 H 2.915356 4.251228 5.292356 5.314224 4.314690 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624318 9.729927 9.737921 8.631990 7.368883 43 H 8.451767 9.652892 9.877464 8.943546 7.634856 31 32 33 34 35 31 C 0.000000 32 H 15.066860 0.000000 33 H 13.464042 4.163096 0.000000 34 H 10.130232 5.620919 6.059297 0.000000 35 H 10.053566 8.144746 6.989132 4.186854 0.000000 36 H 8.603525 6.919801 4.897451 3.974543 5.127160 37 H 6.632545 9.730291 9.760061 5.053160 7.592936 38 H 4.580539 11.775565 11.293631 6.878026 8.504249 39 H 2.671745 14.059965 13.175713 9.049508 9.917647 40 H 2.673083 13.269098 11.201524 8.647778 8.139684 41 H 4.596757 10.792076 8.889422 6.311521 6.322079 42 H 11.039113 5.196735 2.577365 4.781787 6.217933 43 H 11.230204 4.791365 3.556566 4.774093 7.295314 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621717 2.248050 0.000000 39 H 8.318565 4.700132 2.453234 0.000000 40 H 6.499444 6.335959 4.949131 4.294179 0.000000 41 H 4.083144 4.785243 4.287364 4.948672 2.478736 42 H 2.504245 7.485120 8.874391 10.706403 8.879209 43 H 3.185301 6.905714 8.515487 10.536025 9.359259 41 42 43 41 H 0.000000 42 H 6.531324 0.000000 43 H 6.982107 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185745 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3576714261 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= -0.000044 0.000032 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1929 37. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2356 42. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000800 0.000000140 -0.000000169 2 9 0.000000449 0.000001431 -0.000000216 3 9 0.000001150 -0.000000242 0.000000287 4 8 -0.000000410 -0.000000200 -0.000000270 5 1 -0.000000533 -0.000000062 0.000000033 6 7 0.000000570 -0.000000382 0.000000413 7 7 -0.000000345 -0.000000467 0.000000037 8 7 0.000000290 -0.000000420 0.000000007 9 7 -0.000000078 -0.000000083 -0.000000146 10 7 -0.000000130 0.000000043 0.000000052 11 6 -0.000000073 -0.000000427 0.000000079 12 6 0.000000452 -0.000000612 0.000000246 13 6 0.000000070 -0.000000701 0.000000211 14 6 -0.000000144 -0.000000266 0.000000116 15 6 0.000000481 0.000000077 0.000000009 16 6 0.000000065 0.000000652 -0.000000172 17 6 0.000000394 0.000000979 -0.000000086 18 6 0.000001062 0.000000936 0.000000115 19 6 0.000001062 0.000000410 0.000000225 20 6 0.000000514 0.000000128 0.000000218 21 6 0.000000063 -0.000000212 0.000000192 22 6 -0.000000249 -0.000000038 -0.000000069 23 6 -0.000000831 0.000000111 -0.000000347 24 6 -0.000000539 0.000000001 -0.000000167 25 6 -0.000000390 0.000000082 -0.000000133 26 6 -0.000000837 0.000000154 -0.000000184 27 6 -0.000000680 0.000000489 -0.000000109 28 6 -0.000000298 0.000000020 0.000000051 29 6 0.000000017 -0.000000211 0.000000322 30 6 0.000000059 -0.000000061 0.000000088 31 6 -0.000000023 -0.000000138 -0.000000544 32 1 -0.000000228 -0.000000179 -0.000000047 33 1 0.000000798 -0.000000900 0.000000439 34 1 -0.000000172 0.000000625 -0.000000223 35 1 0.000001171 0.000001123 0.000000046 36 1 0.000000306 -0.000000466 0.000000189 37 1 -0.000001175 0.000000305 -0.000000401 38 1 -0.000001123 0.000000272 -0.000000423 39 1 -0.000000954 0.000000306 -0.000000430 40 1 0.000000467 -0.000000273 0.000000153 41 1 0.000000347 -0.000000204 0.000000111 42 1 0.000000412 -0.000000765 0.000000328 43 1 -0.000000187 -0.000000972 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001431 RMS 0.000000472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000084 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= 2.73D-11 DEPred=-2.08D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.58395799D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13423 0.86577 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 -0.00000 -0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 -0.00000 0.00000 0.00000 2.56022 R5 1.85441 -0.00000 -0.00000 0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 -0.00000 0.00000 0.00000 2.56077 R10 2.49343 -0.00000 -0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 0.00000 0.00000 2.53428 R12 2.74604 0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D111 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D112 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.335833D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681385 5.296130 7.291145 2 9 0 -1.137531 7.905021 3.756149 3 9 0 3.818365 9.714337 3.895159 4 8 0 3.133398 5.687220 4.876693 5 1 0 3.391148 5.429057 3.965713 6 7 0 5.358886 7.366261 0.981247 7 7 0 4.540801 5.973088 2.545041 8 7 0 5.011680 7.104859 3.122677 9 7 0 2.004550 7.550153 8.468184 10 7 0 -0.402255 9.353919 15.460028 11 6 0 4.769136 6.181539 1.262311 12 6 0 5.489054 7.920794 2.171431 13 6 0 4.924412 7.275533 4.563118 14 6 0 3.515678 7.001725 5.052188 15 6 0 2.372616 8.051832 4.905977 16 6 0 1.032756 7.532439 4.538644 17 6 0 0.076645 8.366359 4.096383 18 6 0 0.271836 9.798997 4.214823 19 6 0 1.548653 10.216411 4.189296 20 6 0 2.585988 9.405631 4.365753 21 6 0 3.013399 7.630608 6.283467 22 6 0 2.262700 6.939589 7.351496 23 6 0 1.047653 5.495997 8.873048 24 6 0 1.313253 6.747716 9.348477 25 6 0 0.937738 7.291093 10.666802 26 6 0 0.270464 6.511197 11.617372 27 6 0 -0.076400 7.036774 12.849100 28 6 0 0.242480 8.363439 13.153806 29 6 0 0.909746 9.151780 12.212995 30 6 0 1.251838 8.616335 10.983081 31 6 0 -0.114397 8.912077 14.430051 32 1 0 4.500568 5.453286 0.510668 33 1 0 5.907926 8.892242 2.387980 34 1 0 0.829463 6.475480 4.642604 35 1 0 -0.577652 10.416236 4.500423 36 1 0 3.614115 8.436801 6.691003 37 1 0 0.524792 4.685883 9.358425 38 1 0 0.017890 5.479850 11.399597 39 1 0 -0.593088 6.425000 13.579449 40 1 0 1.156637 10.180303 12.449787 41 1 0 1.768581 9.220221 10.247992 42 1 0 5.254254 8.281115 4.805014 43 1 0 5.585839 6.551670 5.046401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220038 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844445 4.941163 4.201222 0.000000 5 H 3.741585 5.165582 4.307102 0.981309 0.000000 6 N 7.591065 7.084757 4.046919 4.790249 4.065931 7 N 5.582118 6.119035 4.042484 2.738450 1.906826 8 N 5.633692 6.233325 2.971550 2.934999 2.478941 9 N 2.563294 5.674670 5.374586 4.200432 5.166619 10 N 9.356167 11.816121 12.316238 11.745318 12.724532 11 C 6.831179 6.639152 4.507385 3.997969 3.126254 12 C 6.899180 6.813457 2.996538 4.225685 3.718792 13 C 4.677327 6.147732 2.759942 2.414291 2.473311 14 C 3.359555 4.914062 2.964557 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484158 2.966556 16 C 3.605283 2.336933 3.596439 2.816347 3.211617 17 C 4.712537 1.342690 3.982211 4.138890 4.430660 18 C 5.632620 2.404963 3.561912 5.053051 5.374806 19 C 5.817925 3.570115 2.343115 4.847423 5.134544 20 C 5.124863 4.060547 1.354811 3.793059 4.076942 21 C 2.870447 4.867530 3.270154 2.402118 3.218930 22 C 1.744284 5.041839 4.697402 2.907093 3.875387 23 C 1.715803 6.063092 7.088767 4.511956 5.438602 24 C 2.544649 6.214485 6.694408 4.943120 5.918670 25 C 3.990984 7.241600 7.747598 6.396773 7.375025 26 C 4.709917 8.107035 9.081865 7.369673 8.334121 27 C 6.083627 9.195738 10.124801 8.699619 9.670740 28 C 6.771235 9.509497 10.016707 9.166797 10.146219 29 C 6.299688 8.789994 8.829662 8.412439 9.382627 30 C 4.983840 7.644841 7.617828 7.029079 7.998677 31 C 8.201456 10.770011 11.273606 10.593136 11.572495 32 H 7.344887 6.952144 5.484226 4.581054 3.628875 33 H 7.405180 7.244650 2.704384 4.915676 4.562573 34 H 3.021823 2.588137 4.470168 2.446276 2.848756 35 H 6.253548 2.678359 4.492657 6.023044 6.396033 36 H 3.736232 5.610195 3.080675 3.329115 4.064904 37 H 2.446172 6.671706 8.122823 5.281422 6.152206 38 H 4.436254 8.101775 9.417594 7.231713 8.163583 39 H 6.781618 9.949075 11.138497 9.495735 10.454184 40 H 7.123348 9.274667 8.971263 9.024806 9.977319 41 H 4.914167 7.233205 6.693598 6.572342 7.514831 42 H 5.277914 6.488180 2.223452 3.351338 3.508537 43 H 4.675470 6.978539 3.801550 2.605868 2.691621 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206072 6.633501 6.149436 0.000000 10 N 15.709126 14.235895 13.659399 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838409 15.439639 12 C 1.319465 2.198255 1.341084 7.206126 14.606443 13 C 3.609266 2.432315 1.453140 4.883703 12.305922 14 C 4.483622 2.897371 2.443700 3.775356 11.366888 15 C 4.979089 3.820501 3.322887 3.616141 10.990147 16 C 5.603400 4.325784 4.244953 4.047961 11.164841 17 C 6.213400 5.297461 5.185948 4.847231 11.416525 18 C 6.500177 5.970746 5.560331 5.113774 11.274180 19 C 5.738712 5.446312 4.776190 5.062179 11.470804 20 C 4.827305 4.349555 3.566899 4.539913 11.489787 21 C 5.803854 4.365336 3.776259 2.407746 9.942121 22 C 7.095667 5.406096 5.046495 1.298624 8.870134 23 C 9.185050 7.243851 7.167197 2.301982 7.770077 24 C 9.314520 7.569932 7.250276 1.377212 6.861947 25 C 10.647168 8.982328 8.575868 2.457462 5.387564 26 C 11.821604 10.041540 9.746353 3.742174 4.826969 27 C 13.057444 11.341235 10.977090 4.877123 3.506036 28 C 13.241721 11.693385 11.178231 5.071625 2.591407 29 C 12.212088 10.805461 10.180846 4.217512 3.507910 30 C 10.884264 9.434222 8.843468 2.833377 4.829401 31 C 14.601942 13.098168 12.545892 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599362 16.209132 33 H 2.146849 3.227252 2.130205 7.348907 14.522739 34 H 5.891918 4.292574 4.494133 4.143769 11.261404 35 H 7.545159 7.054334 6.641087 5.534015 11.012367 36 H 6.065608 4.910971 4.057118 2.556407 9.688556 37 H 10.036434 8.012954 8.054077 3.344586 7.738187 38 H 11.858618 9.955058 9.802347 4.101969 5.627791 39 H 13.965195 12.178638 11.883590 5.842835 3.485909 40 H 12.534159 11.280834 10.550578 4.846628 3.489213 41 H 10.109403 8.807073 8.109412 2.452045 5.647630 42 H 3.933078 3.308094 2.067046 4.951131 12.111000 43 H 4.152173 2.771943 2.082400 5.052841 12.335052 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075173 3.610771 1.516144 0.000000 15 C 4.745273 4.148144 2.689211 1.559068 0.000000 16 C 5.149741 5.060940 3.900204 2.590422 1.483216 17 C 5.901261 5.761782 4.990850 3.821352 2.454761 18 C 6.482981 5.909522 5.304304 4.364449 2.818431 19 C 5.934556 4.986822 4.492690 3.866261 2.424448 20 C 4.979183 3.930341 3.169306 2.667260 1.473139 21 C 5.513114 4.808525 2.595698 1.470995 1.576550 22 C 6.628351 6.181035 3.869447 2.619280 2.688815 23 C 8.499572 8.397461 6.063951 4.791381 4.901578 24 C 8.811911 8.385906 6.018199 4.834594 4.749608 25 C 10.215439 9.658279 7.290321 6.184934 5.985374 26 C 11.294867 10.883311 8.485631 7.339869 7.199682 27 C 12.588262 12.073458 9.681044 8.584643 8.373841 28 C 12.909647 12.179288 9.843980 8.843320 8.524157 29 C 11.984770 11.104882 8.840727 7.917751 7.532754 30 C 10.620405 9.802191 7.516746 6.550376 6.205320 31 C 14.307135 13.514995 11.199296 10.235781 9.880953 32 H 1.080485 3.134299 4.463471 4.898272 5.531669 33 H 3.148315 1.079842 2.883102 4.049063 4.420975 34 H 5.199404 5.468767 4.173129 2.767750 2.221615 35 H 7.550243 6.961059 6.335665 5.358981 3.802493 36 H 5.990909 4.920182 2.755597 2.180561 2.208130 37 H 9.262749 9.314582 7.004135 5.731684 5.879486 38 H 11.217455 11.002314 8.604410 7.405419 7.370680 39 H 13.435945 13.014328 10.604736 9.483077 9.309731 40 H 12.417725 11.380677 9.210503 8.390048 7.932090 41 H 9.948839 8.986728 6.786669 5.913582 5.501555 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888874 3.185800 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734861 4.061695 3.635575 2.647831 22 C 3.126719 4.172561 4.688120 4.609440 3.885940 23 C 4.788986 5.656710 6.388800 6.668646 6.161771 24 C 4.881492 5.633266 6.062118 6.221287 5.788947 25 C 6.133646 6.713277 6.954211 7.133638 6.847716 26 C 7.192525 7.748836 8.099838 8.398732 8.144039 27 C 8.398786 8.854449 9.072039 9.367129 9.201466 28 C 8.691152 9.058941 9.053569 9.246732 9.154675 29 C 7.844301 8.196970 8.049632 8.119199 8.028290 30 C 6.538624 6.990720 6.940347 6.985976 6.796468 31 C 10.052825 10.349830 10.260930 10.456581 10.431959 32 H 5.707292 6.396440 7.105501 6.703243 5.843657 33 H 5.499246 6.099101 5.993752 4.899124 3.900054 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387562 4.376971 3.700228 2.720747 37 H 5.620606 6.437067 7.257036 7.639040 7.172958 38 H 7.232964 7.853173 8.386925 8.761661 8.454694 39 H 9.252349 9.702884 9.991405 10.350692 10.192295 40 H 8.343424 8.616039 8.291134 8.269867 8.245894 41 H 5.998892 6.436926 6.242945 6.143986 5.941655 42 H 4.295640 5.226572 5.241830 4.225631 2.928674 43 H 4.685114 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540080 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346464 7.349426 9.047312 9.483744 10.918716 33 H 5.014461 6.460419 8.787084 8.611535 9.788021 34 H 2.965861 3.099623 4.347833 4.738503 6.080125 35 H 4.882070 5.318203 6.780134 6.366882 7.077228 36 H 1.084846 2.122314 4.471730 3.899890 4.927740 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306634 4.853570 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141512 5.894714 4.628747 3.402129 41 H 4.449034 3.719560 4.034855 2.670156 2.141784 42 H 2.762320 4.151344 6.480839 6.206920 7.346633 43 H 3.051539 4.062905 6.029329 6.066407 7.330792 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931966 13.254923 13.654642 12.787389 11.411860 33 H 11.073934 12.193849 12.177025 11.026336 9.779112 34 H 6.997224 8.275399 8.737821 8.029935 6.705469 35 H 8.162083 9.020666 8.931273 7.955813 6.972197 36 H 6.257560 7.314515 7.289796 6.190089 4.902501 37 H 2.915355 4.251227 5.292356 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624326 9.729932 9.737915 8.631975 7.368868 43 H 8.451776 9.652896 9.877450 8.943517 7.634826 31 32 33 34 35 31 C 0.000000 32 H 15.066863 0.000000 33 H 13.464035 4.163097 0.000000 34 H 10.130252 5.620924 6.059278 0.000000 35 H 10.053587 8.144773 6.989112 4.186854 0.000000 36 H 8.603520 6.919805 4.897449 3.974545 5.127154 37 H 6.632546 9.730288 9.760056 5.053163 7.592925 38 H 4.580538 11.775563 11.293635 6.878001 8.504186 39 H 2.671744 14.059964 13.175714 9.049498 9.917606 40 H 2.673083 13.269104 11.201509 8.647824 8.139767 41 H 4.596757 10.792082 8.889406 6.311571 6.322168 42 H 11.039106 5.196736 2.577366 4.781785 6.217929 43 H 11.230187 4.791360 3.556574 4.774094 7.295312 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621726 2.248047 0.000000 39 H 8.318569 4.700131 2.453234 0.000000 40 H 6.499429 6.335961 4.949131 4.294179 0.000000 41 H 4.083125 4.785245 4.287364 4.948671 2.478736 42 H 2.504247 7.485122 8.874408 10.706413 8.879185 43 H 3.185299 6.905716 8.515513 10.536038 9.359216 41 42 43 41 H 0.000000 42 H 6.531298 0.000000 43 H 6.982061 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185739 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3573747464 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000020 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1769 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2848 1711. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 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 -0.000000838 0.000000149 -0.000000274 2 9 0.000000213 0.000001351 -0.000000287 3 9 0.000000664 -0.000000263 0.000000454 4 8 -0.000000475 -0.000000117 -0.000000029 5 1 -0.000000450 -0.000000148 -0.000000129 6 7 0.000000420 -0.000000524 0.000000145 7 7 -0.000000162 -0.000000311 0.000000089 8 7 0.000000051 -0.000000751 -0.000000051 9 7 -0.000000150 -0.000000137 0.000000036 10 7 -0.000000078 -0.000000012 -0.000000148 11 6 0.000000027 -0.000000236 0.000000139 12 6 0.000000518 -0.000000636 0.000000482 13 6 0.000000110 -0.000000685 0.000000272 14 6 -0.000000001 -0.000000322 0.000000030 15 6 0.000000201 0.000000260 0.000000058 16 6 0.000000217 0.000000575 -0.000000103 17 6 0.000000648 0.000001029 0.000000001 18 6 0.000000839 0.000000815 0.000000006 19 6 0.000001277 0.000000479 0.000000263 20 6 0.000001081 0.000000133 0.000000036 21 6 0.000000087 -0.000000191 0.000000106 22 6 -0.000000250 -0.000000119 -0.000000082 23 6 -0.000000798 0.000000195 -0.000000206 24 6 -0.000000531 0.000000084 -0.000000197 25 6 -0.000000398 0.000000074 -0.000000125 26 6 -0.000000727 0.000000179 -0.000000262 27 6 -0.000000646 0.000000146 -0.000000253 28 6 -0.000000248 0.000000046 -0.000000078 29 6 0.000000090 -0.000000100 0.000000050 30 6 -0.000000005 -0.000000151 -0.000000004 31 6 -0.000000184 0.000000062 0.000000069 32 1 -0.000000205 -0.000000155 -0.000000032 33 1 0.000000793 -0.000000819 0.000000386 34 1 -0.000000200 0.000000673 -0.000000208 35 1 0.000001101 0.000001213 0.000000061 36 1 0.000000306 -0.000000492 0.000000184 37 1 -0.000001173 0.000000297 -0.000000441 38 1 -0.000001057 0.000000282 -0.000000371 39 1 -0.000000922 0.000000267 -0.000000329 40 1 0.000000403 -0.000000192 0.000000165 41 1 0.000000258 -0.000000179 0.000000125 42 1 0.000000399 -0.000000833 0.000000300 43 1 -0.000000204 -0.000000936 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001351 RMS 0.000000460 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 0.000000040 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= -2.86D-11 DEPred=-5.34D-11 R= 5.37D-01 Trust test= 5.37D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.76137483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81040 0.18960 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 -0.00000 0.00000 -0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 0.00000 -0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 -0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 R17 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 -0.00000 -0.00000 -0.00000 2.86510 R19 2.05147 -0.00000 -0.00000 0.00000 0.00000 2.05147 R20 2.06580 -0.00000 0.00000 -0.00000 -0.00000 2.06580 R21 2.94621 0.00000 0.00000 -0.00000 0.00000 2.94621 R22 2.77978 0.00000 -0.00000 0.00000 0.00000 2.77978 R23 2.80287 -0.00000 -0.00000 0.00000 0.00000 2.80287 R24 2.78383 0.00000 0.00000 0.00000 0.00000 2.78383 R25 2.97925 0.00000 -0.00000 0.00000 0.00000 2.97925 R26 2.53897 0.00000 0.00000 -0.00000 -0.00000 2.53897 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.74146 0.00000 -0.00000 0.00000 -0.00000 2.74146 R29 2.53896 0.00000 0.00000 0.00000 0.00000 2.53896 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51026 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D111 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D112 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.360702D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681387 5.296129 7.291146 2 9 0 -1.137531 7.905026 3.756155 3 9 0 3.818367 9.714336 3.895159 4 8 0 3.133396 5.687218 4.876693 5 1 0 3.391142 5.429057 3.965711 6 7 0 5.358892 7.366260 0.981247 7 7 0 4.540791 5.973092 2.545036 8 7 0 5.011679 7.104857 3.122675 9 7 0 2.004550 7.550152 8.468184 10 7 0 -0.402260 9.353921 15.460025 11 6 0 4.769131 6.181543 1.262307 12 6 0 5.489062 7.920790 2.171432 13 6 0 4.924412 7.275529 4.563117 14 6 0 3.515677 7.001723 5.052188 15 6 0 2.372617 8.051832 4.905978 16 6 0 1.032756 7.532441 4.538646 17 6 0 0.076646 8.366363 4.096388 18 6 0 0.271839 9.799000 4.214827 19 6 0 1.548656 10.216412 4.189299 20 6 0 2.585990 9.405630 4.365754 21 6 0 3.013401 7.630607 6.283467 22 6 0 2.262701 6.939588 7.351496 23 6 0 1.047655 5.495996 8.873049 24 6 0 1.313253 6.747716 9.348477 25 6 0 0.937737 7.291093 10.666802 26 6 0 0.270474 6.511193 11.617376 27 6 0 -0.076392 7.036771 12.849104 28 6 0 0.242477 8.363439 13.153805 29 6 0 0.909734 9.151784 12.212989 30 6 0 1.251827 8.616338 10.983076 31 6 0 -0.114401 8.912078 14.430049 32 1 0 4.500557 5.453294 0.510662 33 1 0 5.907943 8.892234 2.387984 34 1 0 0.829462 6.475482 4.642606 35 1 0 -0.577648 10.416240 4.500428 36 1 0 3.614118 8.436798 6.691003 37 1 0 0.524793 4.685882 9.358426 38 1 0 0.017909 5.479843 11.399605 39 1 0 -0.593072 6.424994 13.579456 40 1 0 1.156616 10.180310 12.449777 41 1 0 1.768562 9.220228 10.247984 42 1 0 5.254256 8.281111 4.805013 43 1 0 5.585839 6.551666 5.046399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220039 0.000000 3 F 5.968246 5.277675 0.000000 4 O 2.844445 4.941163 4.201222 0.000000 5 H 3.741584 5.165580 4.307101 0.981309 0.000000 6 N 7.591069 7.084766 4.046920 4.790252 4.065935 7 N 5.582117 6.119029 4.042478 2.738450 1.906826 8 N 5.633693 6.233326 2.971549 2.935000 2.478943 9 N 2.563294 5.674666 5.374587 4.200432 5.166618 10 N 9.356166 11.816112 12.316238 11.745318 12.724532 11 C 6.831180 6.639151 4.507381 3.997971 3.126257 12 C 6.899182 6.813467 2.996542 4.225689 3.718796 13 C 4.677326 6.147732 2.759942 2.414291 2.473312 14 C 3.359555 4.914062 2.964558 1.380167 1.915521 15 C 3.709545 3.696591 2.424019 2.484158 2.966555 16 C 3.605284 2.336933 3.596439 2.816347 3.211614 17 C 4.712538 1.342690 3.982211 4.138890 4.430658 18 C 5.632621 2.404963 3.561912 5.053051 5.374804 19 C 5.817926 3.570116 2.343115 4.847423 5.134542 20 C 5.124864 4.060547 1.354810 3.793059 4.076940 21 C 2.870447 4.867530 3.270155 2.402118 3.218929 22 C 1.744284 5.041838 4.697402 2.907093 3.875387 23 C 1.715803 6.063091 7.088767 4.511956 5.438601 24 C 2.544649 6.214482 6.694409 4.943119 5.918670 25 C 3.990984 7.241595 7.747598 6.396772 7.375025 26 C 4.709917 8.107037 9.081867 7.369672 8.334120 27 C 6.083626 9.195738 10.124802 8.699618 9.670739 28 C 6.771235 9.509490 10.016708 9.166796 10.146219 29 C 6.299688 8.789980 8.829661 8.412439 9.382627 30 C 4.983840 7.644828 7.617827 7.029079 7.998677 31 C 8.201456 10.770003 11.273606 10.593135 11.572495 32 H 7.344888 6.952140 5.484220 4.581056 3.628878 33 H 7.405184 7.244666 2.704396 4.915680 4.562577 34 H 3.021823 2.588137 4.470168 2.446277 2.848754 35 H 6.253550 2.678360 4.492657 6.023045 6.396031 36 H 3.736231 5.610195 3.080676 3.329115 4.064904 37 H 2.446171 6.671706 8.122823 5.281421 6.152206 38 H 4.436253 8.101783 9.417596 7.231711 8.163581 39 H 6.781618 9.949079 11.138499 9.495734 10.454183 40 H 7.123348 9.274649 8.971262 9.024807 9.977319 41 H 4.914167 7.233186 6.693596 6.572343 7.514831 42 H 5.277913 6.488180 2.223453 3.351337 3.508537 43 H 4.675469 6.978540 3.801551 2.605867 2.691622 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206075 6.633500 6.149437 0.000000 10 N 15.709128 14.235895 13.659401 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206129 14.606446 13 C 3.609266 2.432316 1.453140 4.883704 12.305923 14 C 4.483625 2.897369 2.443701 3.775356 11.366888 15 C 4.979093 3.820496 3.322887 3.616140 10.990145 16 C 5.603407 4.325779 4.244954 4.047959 11.164837 17 C 6.213408 5.297455 5.185949 4.847228 11.416518 18 C 6.500183 5.970739 5.560331 5.113771 11.274174 19 C 5.738716 5.446305 4.776190 5.062178 11.470800 20 C 4.827308 4.349549 3.566899 4.539913 11.489786 21 C 5.803857 4.365334 3.776259 2.407746 9.942121 22 C 7.095670 5.406095 5.046495 1.298624 8.870134 23 C 9.185053 7.243851 7.167197 2.301982 7.770077 24 C 9.314523 7.569931 7.250277 1.377212 6.861947 25 C 10.647171 8.982327 8.575869 2.457462 5.387564 26 C 11.821607 10.041539 9.746353 3.742174 4.826969 27 C 13.057446 11.341234 10.977090 4.877123 3.506036 28 C 13.241724 11.693384 11.178232 5.071625 2.591407 29 C 12.212091 10.805461 10.180848 4.217513 3.507909 30 C 10.884267 9.434222 8.843470 2.833377 4.829400 31 C 14.601944 13.098167 12.545893 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599361 16.209132 33 H 2.146849 3.227252 2.130205 7.348911 14.522744 34 H 5.891925 4.292570 4.494134 4.143766 11.261399 35 H 7.545166 7.054327 6.641087 5.534013 11.012359 36 H 6.065609 4.910969 4.057118 2.556408 9.688558 37 H 10.036437 8.012954 8.054078 3.344586 7.738187 38 H 11.858620 9.955056 9.802345 4.101969 5.627791 39 H 13.965197 12.178636 11.883590 5.842835 3.485909 40 H 12.534161 11.280834 10.550581 4.846628 3.489213 41 H 10.109406 8.807074 8.109415 2.452046 5.647629 42 H 3.933077 3.308093 2.067046 4.951132 12.111002 43 H 4.152172 2.771947 2.082400 5.052843 12.335055 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480843 2.540738 0.000000 14 C 4.075173 3.610774 1.516144 0.000000 15 C 4.745272 4.148150 2.689212 1.559068 0.000000 16 C 5.149740 5.060947 3.900204 2.590422 1.483216 17 C 5.901260 5.761792 4.990851 3.821352 2.454761 18 C 6.482978 5.909531 5.304305 4.364450 2.818431 19 C 5.934552 4.986829 4.492690 3.866261 2.424448 20 C 4.979179 3.930347 3.169305 2.667260 1.473139 21 C 5.513114 4.808528 2.595698 1.470995 1.576550 22 C 6.628352 6.181038 3.869447 2.619280 2.688815 23 C 8.499574 8.397464 6.063951 4.791381 4.901579 24 C 8.811912 8.385909 6.018200 4.834594 4.749607 25 C 10.215440 9.658281 7.290321 6.184934 5.985373 26 C 11.294868 10.883312 8.485630 7.339868 7.199683 27 C 12.588263 12.073460 9.681044 8.584643 8.373842 28 C 12.909647 12.179291 9.843982 8.843320 8.524156 29 C 11.984771 11.104885 8.840731 7.917751 7.532751 30 C 10.620405 9.802195 7.516749 6.550377 6.205316 31 C 14.307136 13.514997 11.199298 10.235781 9.880951 32 H 1.080485 3.134299 4.463472 4.898272 5.531666 33 H 3.148315 1.079842 2.883101 4.049067 4.420984 34 H 5.199405 5.468775 4.173130 2.767750 2.221615 35 H 7.550240 6.961068 6.335666 5.358981 3.802494 36 H 5.990908 4.920184 2.755597 2.180561 2.208130 37 H 9.262750 9.314584 7.004135 5.731684 5.879487 38 H 11.217455 11.002315 8.604407 7.405418 7.370683 39 H 13.435946 13.014330 10.604735 9.483077 9.309733 40 H 12.417725 11.380681 9.210507 8.390049 7.932085 41 H 9.948839 8.986732 6.786674 5.913584 5.501550 42 H 4.146601 2.668467 1.085590 2.172690 2.892508 43 H 3.888876 3.185797 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641400 3.734860 4.061695 3.635575 2.647831 22 C 3.126718 4.172559 4.688119 4.609439 3.885941 23 C 4.788985 5.656709 6.388801 6.668647 6.161771 24 C 4.881490 5.633264 6.062116 6.221286 5.788947 25 C 6.133643 6.713273 6.954208 7.133636 6.847716 26 C 7.192526 7.748838 8.099840 8.398734 8.144041 27 C 8.398786 8.854449 9.072040 9.367130 9.201467 28 C 8.691149 9.058936 9.053565 9.246728 9.154674 29 C 7.844294 8.196960 8.049622 8.119192 8.028286 30 C 6.538616 6.990709 6.940336 6.985968 6.796464 31 C 10.052821 10.349824 10.260925 10.456578 10.431958 32 H 5.707289 6.396435 7.105494 6.703236 5.843651 33 H 5.499258 6.099116 5.993767 4.899139 3.900067 34 H 1.081341 2.107253 3.397016 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480508 4.387562 4.376971 3.700228 2.720748 37 H 5.620605 6.437066 7.257037 7.639041 7.172958 38 H 7.232969 7.853180 8.386933 8.761666 8.454698 39 H 9.252351 9.702887 9.991410 10.350696 10.192298 40 H 8.343414 8.616024 8.291118 8.269856 8.245889 41 H 5.998881 6.436909 6.242928 6.143973 5.941649 42 H 4.295640 5.226573 5.241830 4.225632 2.928674 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861818 3.587526 2.540079 1.474534 0.000000 26 C 6.101419 4.727602 3.027534 2.508233 1.398955 27 C 7.280593 5.975323 4.409816 3.777440 2.419830 28 C 7.444233 6.306778 5.214922 4.270556 2.796158 29 C 6.472915 5.509850 4.953686 3.761356 2.419432 30 C 5.114795 4.125740 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625725 5.704825 4.230439 32 H 6.346463 7.349427 9.047313 9.483744 10.918716 33 H 5.014466 6.460423 8.787087 8.611539 9.788025 34 H 2.965860 3.099621 4.347833 4.738501 6.080122 35 H 4.882070 5.318203 6.780135 6.366880 7.077225 36 H 1.084846 2.122314 4.471730 3.899890 4.927741 37 H 4.931525 3.482425 1.079472 2.207471 2.944401 38 H 6.306633 4.853569 2.728392 2.737251 2.159563 39 H 8.227490 6.870788 5.070038 4.651817 3.402507 40 H 6.926183 6.141513 5.894714 4.628747 3.402129 41 H 4.449035 3.719561 4.034854 2.670156 2.141784 42 H 2.762320 4.151344 6.480838 6.206921 7.346634 43 H 3.051539 4.062906 6.029329 6.066408 7.330793 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931967 13.254923 13.654642 12.787388 11.411860 33 H 11.073937 12.193852 12.177029 11.026341 9.779118 34 H 6.997225 8.275398 8.737817 8.029928 6.705462 35 H 8.162086 9.020668 8.931267 7.955801 6.972184 36 H 6.257560 7.314515 7.289797 6.190091 4.902503 37 H 2.915355 4.251227 5.292356 5.314226 4.314691 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624324 9.729931 9.737917 8.631978 7.368871 43 H 8.451774 9.652895 9.877453 8.943523 7.634832 31 32 33 34 35 31 C 0.000000 32 H 15.066863 0.000000 33 H 13.464039 4.163096 0.000000 34 H 10.130247 5.620922 6.059289 0.000000 35 H 10.053580 8.144767 6.989128 4.186854 0.000000 36 H 8.603521 6.919804 4.897452 3.974544 5.127155 37 H 6.632546 9.730290 9.760059 5.053162 7.592927 38 H 4.580538 11.775564 11.293637 6.878005 8.504197 39 H 2.671744 14.059965 13.175717 9.049499 9.917612 40 H 2.673083 13.269103 11.201515 8.647815 8.139748 41 H 4.596757 10.792081 8.889413 6.311561 6.322148 42 H 11.039108 5.196735 2.577365 4.781786 6.217929 43 H 11.230190 4.791363 3.556568 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621724 2.248048 0.000000 39 H 8.318568 4.700131 2.453234 0.000000 40 H 6.499433 6.335960 4.949131 4.294179 0.000000 41 H 4.083130 4.785245 4.287364 4.948671 2.478736 42 H 2.504246 7.485122 8.874405 10.706411 8.879190 43 H 3.185299 6.905716 8.515508 10.536036 9.359225 41 42 43 41 H 0.000000 42 H 6.531304 0.000000 43 H 6.982071 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185740 0.0636832 0.0615258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3573739955 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2666. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2083 671. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2666. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3380 2602. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000801 0.000000132 -0.000000265 2 9 0.000000422 0.000001424 -0.000000221 3 9 0.000001078 -0.000000244 0.000000297 4 8 -0.000000478 -0.000000120 -0.000000112 5 1 -0.000000482 -0.000000150 -0.000000124 6 7 0.000000351 -0.000000465 0.000000266 7 7 -0.000000097 -0.000000451 0.000000044 8 7 0.000000108 -0.000000530 0.000000218 9 7 -0.000000120 -0.000000093 -0.000000059 10 7 -0.000000079 -0.000000001 -0.000000077 11 6 -0.000000001 -0.000000330 0.000000030 12 6 0.000000483 -0.000000629 0.000000258 13 6 0.000000103 -0.000000700 0.000000213 14 6 -0.000000056 -0.000000308 0.000000060 15 6 0.000000327 0.000000092 0.000000100 16 6 0.000000150 0.000000603 -0.000000103 17 6 0.000000448 0.000001061 -0.000000141 18 6 0.000000986 0.000000864 0.000000081 19 6 0.000000939 0.000000464 0.000000181 20 6 0.000000756 0.000000125 0.000000288 21 6 0.000000070 -0.000000220 0.000000071 22 6 -0.000000262 -0.000000066 -0.000000041 23 6 -0.000000867 0.000000156 -0.000000308 24 6 -0.000000467 0.000000049 -0.000000149 25 6 -0.000000400 0.000000039 -0.000000131 26 6 -0.000000766 0.000000167 -0.000000262 27 6 -0.000000690 0.000000102 -0.000000267 28 6 -0.000000230 0.000000020 -0.000000133 29 6 0.000000144 -0.000000076 0.000000003 30 6 0.000000040 -0.000000081 0.000000024 31 6 -0.000000220 0.000000108 0.000000118 32 1 -0.000000173 -0.000000166 -0.000000009 33 1 0.000000766 -0.000000796 0.000000428 34 1 -0.000000188 0.000000657 -0.000000214 35 1 0.000001184 0.000001124 0.000000044 36 1 0.000000302 -0.000000450 0.000000204 37 1 -0.000001177 0.000000310 -0.000000415 38 1 -0.000001096 0.000000288 -0.000000390 39 1 -0.000000957 0.000000275 -0.000000330 40 1 0.000000443 -0.000000196 0.000000191 41 1 0.000000293 -0.000000199 0.000000135 42 1 0.000000411 -0.000000816 0.000000314 43 1 -0.000000197 -0.000000970 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001424 RMS 0.000000458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000048 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= -2.91D-11 DEPred=-3.36D-12 R= 8.66D+00 Trust test= 8.66D+00 RLast= 3.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-5.54959927D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 0.00000 -0.00000 -0.00000 3.24240 R3 2.53732 -0.00000 0.00000 -0.00000 -0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R7 2.55663 -0.00000 0.00000 0.00000 0.00000 2.55663 R8 2.49343 -0.00000 0.00000 -0.00000 -0.00000 2.49343 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49342 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 -0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 -0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 R17 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05147 0.00000 0.00000 -0.00000 -0.00000 2.05147 R20 2.06580 0.00000 0.00000 -0.00000 -0.00000 2.06580 R21 2.94621 -0.00000 0.00000 -0.00000 -0.00000 2.94621 R22 2.77978 -0.00000 0.00000 -0.00000 -0.00000 2.77978 R23 2.80287 0.00000 0.00000 0.00000 0.00000 2.80287 R24 2.78383 0.00000 0.00000 -0.00000 -0.00000 2.78383 R25 2.97925 0.00000 0.00000 0.00000 0.00000 2.97925 R26 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74146 -0.00000 0.00000 0.00000 0.00000 2.74146 R29 2.53896 -0.00000 0.00000 -0.00000 -0.00000 2.53896 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51026 0.00000 0.00000 -0.00000 -0.00000 2.51025 R32 2.79126 -0.00000 0.00000 -0.00000 -0.00000 2.79126 R33 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R34 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78647 0.00000 0.00000 0.00000 0.00000 2.78647 R37 2.64364 0.00000 0.00000 0.00000 0.00000 2.64364 R38 2.64221 0.00000 0.00000 0.00000 0.00000 2.64221 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R41 2.64195 0.00000 0.00000 -0.00000 -0.00000 2.64195 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R44 2.71040 0.00000 0.00000 -0.00000 -0.00000 2.71040 R45 2.61604 0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 R47 2.04585 0.00000 0.00000 -0.00000 -0.00000 2.04585 A1 1.55224 -0.00000 0.00000 0.00000 0.00000 1.55224 A2 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A3 1.79634 0.00000 0.00000 0.00000 0.00000 1.79634 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.90655 -0.00000 0.00000 -0.00000 -0.00000 1.90655 A6 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A7 2.28237 0.00000 0.00000 0.00000 0.00000 2.28238 A8 1.95571 0.00000 0.00000 0.00000 0.00000 1.95571 A9 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A10 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A11 2.12562 0.00000 0.00000 0.00000 0.00000 2.12562 A12 1.92730 -0.00000 0.00000 -0.00000 -0.00000 1.92730 A13 2.21085 0.00000 0.00000 0.00000 0.00000 2.21085 A14 2.14501 -0.00000 0.00000 -0.00000 -0.00000 2.14501 A15 1.93301 -0.00000 0.00000 -0.00000 -0.00000 1.93301 A16 1.88749 0.00000 0.00000 0.00000 0.00000 1.88749 A17 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A18 1.95813 -0.00000 0.00000 -0.00000 -0.00000 1.95813 A19 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A20 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A21 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A22 2.01142 0.00000 0.00000 -0.00000 -0.00000 2.01142 A23 2.00318 0.00000 0.00000 -0.00000 -0.00000 2.00318 A24 2.12862 -0.00000 0.00000 -0.00000 -0.00000 2.12862 A25 2.10606 -0.00000 0.00000 0.00000 0.00000 2.10606 A26 2.03719 0.00000 0.00000 0.00000 0.00000 2.03719 A27 2.14979 -0.00000 0.00000 0.00000 0.00000 2.14979 A28 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A29 2.08288 0.00000 0.00000 0.00000 0.00000 2.08288 A30 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A31 2.10252 0.00000 0.00000 0.00000 0.00000 2.10252 A32 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A33 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A34 2.11024 -0.00000 0.00000 0.00000 0.00000 2.11024 A35 2.07335 0.00000 0.00000 0.00000 0.00000 2.07335 A36 2.08325 0.00000 0.00000 -0.00000 -0.00000 2.08325 A37 2.01875 0.00000 0.00000 0.00000 0.00000 2.01875 A38 2.06751 -0.00000 0.00000 -0.00000 -0.00000 2.06751 A39 2.17806 -0.00000 0.00000 0.00000 0.00000 2.17806 A40 2.15312 0.00000 0.00000 -0.00000 -0.00000 2.15312 A41 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05842 A42 2.12365 0.00000 0.00000 -0.00000 -0.00000 2.12365 A43 2.09038 -0.00000 0.00000 0.00000 0.00000 2.09038 A44 2.18802 0.00000 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0.00000 0.00000 0.00000 -0.00092 D96 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D97 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00097 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13839 -0.00000 0.00000 0.00001 0.00001 3.13840 D100 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00200 D101 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D102 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D103 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D104 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D105 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00045 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D109 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D112 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.698823D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681382 5.296136 7.291144 2 9 0 -1.137535 7.904978 3.756130 3 9 0 3.818341 9.714347 3.895154 4 8 0 3.133413 5.687224 4.876699 5 1 0 3.391178 5.429055 3.965725 6 7 0 5.358878 7.366266 0.981249 7 7 0 4.540841 5.973081 2.545058 8 7 0 5.011685 7.104872 3.122683 9 7 0 2.004545 7.550158 8.468184 10 7 0 -0.402220 9.353910 15.460044 11 6 0 4.769167 6.181527 1.262325 12 6 0 5.489029 7.920815 2.171427 13 6 0 4.924411 7.275556 4.563122 14 6 0 3.515679 7.001735 5.052189 15 6 0 2.372606 8.051829 4.905970 16 6 0 1.032753 7.532421 4.538633 17 6 0 0.076635 8.366330 4.096369 18 6 0 0.271811 9.798970 4.214807 19 6 0 1.548623 10.216398 4.189282 20 6 0 2.585966 9.405628 4.365744 21 6 0 3.013389 7.630618 6.283464 22 6 0 2.262695 6.939595 7.351494 23 6 0 1.047650 5.496002 8.873047 24 6 0 1.313248 6.747721 9.348476 25 6 0 0.937737 7.291096 10.666803 26 6 0 0.270391 6.511224 11.617342 27 6 0 -0.076463 7.036799 12.849074 28 6 0 0.242497 8.363437 13.153814 29 6 0 0.909832 9.151754 12.213032 30 6 0 1.251915 8.616312 10.983114 31 6 0 -0.114370 8.912071 14.430063 32 1 0 4.500621 5.453259 0.510690 33 1 0 5.907869 8.892279 2.387967 34 1 0 0.829472 6.475459 4.642592 35 1 0 -0.577685 10.416200 4.500404 36 1 0 3.614095 8.436819 6.690999 37 1 0 0.524795 4.685884 9.358426 38 1 0 0.017750 5.479900 11.399540 39 1 0 -0.593207 6.425044 13.579400 40 1 0 1.156784 10.180256 12.449850 41 1 0 1.768710 9.220181 10.248048 42 1 0 5.254240 8.281144 4.805012 43 1 0 5.585847 6.551706 5.046411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220026 0.000000 3 F 5.968244 5.277675 0.000000 4 O 2.844449 4.941164 4.201223 0.000000 5 H 3.741588 5.165594 4.307108 0.981309 0.000000 6 N 7.591059 7.084741 4.046922 4.790240 4.065922 7 N 5.582123 6.119058 4.042504 2.738452 1.906826 8 N 5.633695 6.233324 2.971556 2.934996 2.478937 9 N 2.563294 5.674681 5.374586 4.200432 5.166620 10 N 9.356167 11.816162 12.316239 11.745317 12.724532 11 C 6.831178 6.639162 4.507402 3.997965 3.126250 12 C 6.899175 6.813434 2.996529 4.225677 3.718783 13 C 4.677333 6.147731 2.759941 2.414291 2.473308 14 C 3.359558 4.914063 2.964558 1.380167 1.915522 15 C 3.709540 3.696591 2.424019 2.484157 2.966562 16 C 3.605275 2.336933 3.596439 2.816347 3.211625 17 C 4.712525 1.342690 3.982211 4.138891 4.430671 18 C 5.632607 2.404963 3.561912 5.053051 5.374816 19 C 5.817916 3.570115 2.343115 4.847423 5.134553 20 C 5.124858 4.060546 1.354811 3.793060 4.076949 21 C 2.870447 4.867531 3.270154 2.402118 3.218931 22 C 1.744284 5.041841 4.697401 2.907094 3.875389 23 C 1.715803 6.063087 7.088765 4.511959 5.438604 24 C 2.544649 6.214492 6.694407 4.943121 5.918672 25 C 3.990984 7.241616 7.747597 6.396773 7.375026 26 C 4.709918 8.107000 9.081858 7.369677 8.334125 27 C 6.083627 9.195718 10.124795 8.699622 9.670743 28 C 6.771236 9.509529 10.016707 9.166796 10.146220 29 C 6.299688 8.790071 8.829668 8.412435 9.382624 30 C 4.983840 7.644917 7.617835 7.029075 7.998675 31 C 8.201456 10.770048 11.273606 10.593135 11.572495 32 H 7.344886 6.952166 5.484248 4.581051 3.628873 33 H 7.405173 7.244609 2.704355 4.915665 4.562562 34 H 3.021817 2.588137 4.470168 2.446276 2.848762 35 H 6.253532 2.678360 4.492658 6.023044 6.396043 36 H 3.736234 5.610195 3.080673 3.329115 4.064905 37 H 2.446171 6.671703 8.122821 5.281425 6.152209 38 H 4.436255 8.101691 9.417582 7.231721 8.163590 39 H 6.781619 9.949026 11.138487 9.495740 10.454189 40 H 7.123348 9.274780 8.971276 9.024800 9.977314 41 H 4.914167 7.233326 6.693613 6.572334 7.514826 42 H 5.277921 6.488177 2.223448 3.351338 3.508535 43 H 4.675481 6.978540 3.801549 2.605870 2.691616 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206068 6.633505 6.149435 0.000000 10 N 15.709120 14.235896 13.659393 7.611317 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439639 12 C 1.319465 2.198256 1.341084 7.206119 14.606434 13 C 3.609266 2.432314 1.453140 4.883700 12.305911 14 C 4.483617 2.897378 2.443700 3.775355 11.366886 15 C 4.979081 3.820516 3.322887 3.616146 10.990157 16 C 5.603386 4.325802 4.244952 4.047971 11.164864 17 C 6.213388 5.297485 5.185949 4.847241 11.416555 18 C 6.500169 5.970771 5.560334 5.113779 11.274207 19 C 5.738708 5.446337 4.776194 5.062183 11.470821 20 C 4.827302 4.349577 3.566903 4.539915 11.489796 21 C 5.803850 4.365343 3.776259 2.407746 9.942119 22 C 7.095662 5.406101 5.046495 1.298624 8.870133 23 C 9.185044 7.243855 7.167198 2.301982 7.770078 24 C 9.314515 7.569936 7.250276 1.377212 6.861947 25 C 10.647163 8.982331 8.575866 2.457462 5.387564 26 C 11.821601 10.041548 9.746360 3.742175 4.826969 27 C 13.057440 11.341242 10.977094 4.877124 3.506035 28 C 13.241716 11.693386 11.178226 5.071624 2.591407 29 C 12.212081 10.805458 10.180834 4.217511 3.507910 30 C 10.884258 9.434220 8.843456 2.833375 4.829401 31 C 14.601936 13.098168 12.545886 6.472142 1.157126 32 H 2.148866 2.100115 3.132335 8.599365 16.209137 33 H 2.146850 3.227252 2.130205 7.348895 14.522724 34 H 5.891900 4.292586 4.494129 4.143781 11.261430 35 H 7.545152 7.054360 6.641089 5.534021 11.012400 36 H 6.065607 4.910977 4.057120 2.556404 9.688549 37 H 10.036428 8.012957 8.054078 3.344586 7.738189 38 H 11.858617 9.955071 9.802361 4.101972 5.627790 39 H 13.965193 12.178646 11.883599 5.842836 3.485908 40 H 12.534151 11.280828 10.550559 4.846626 3.489213 41 H 10.109394 8.807067 8.109392 2.452042 5.647630 42 H 3.933079 3.308094 2.067046 4.951130 12.110990 43 H 4.152176 2.771933 2.082399 5.052836 12.335033 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610763 1.516144 0.000000 15 C 4.745279 4.148130 2.689211 1.559067 0.000000 16 C 5.149747 5.060920 3.900203 2.590422 1.483216 17 C 5.901273 5.761762 4.990850 3.821352 2.454761 18 C 6.482997 5.909504 5.304304 4.364449 2.818431 19 C 5.934574 4.986807 4.492689 3.866261 2.424448 20 C 4.979197 3.930327 3.169305 2.667260 1.473139 21 C 5.513117 4.808519 2.595699 1.470995 1.576551 22 C 6.628352 6.181029 3.869447 2.619281 2.688816 23 C 8.499571 8.397456 6.063954 4.791383 4.901577 24 C 8.811911 8.385900 6.018199 4.834594 4.749610 25 C 10.215439 9.658272 7.290318 6.184933 5.985379 26 C 11.294869 10.883310 8.485642 7.339872 7.199673 27 C 12.588263 12.073456 9.681051 8.584645 8.373836 28 C 12.909647 12.179279 9.843973 8.843318 8.524166 29 C 11.984769 11.104868 8.840706 7.917745 7.532775 30 C 10.620404 9.802177 7.516725 6.550371 6.205343 31 C 14.307135 13.514985 11.199287 10.235778 9.880963 32 H 1.080485 3.134299 4.463471 4.898276 5.531681 33 H 3.148315 1.079842 2.883103 4.049051 4.420948 34 H 5.199403 5.468746 4.173128 2.767750 2.221615 35 H 7.550260 6.961042 6.335664 5.358980 3.802493 36 H 5.990912 4.920180 2.755598 2.180561 2.208130 37 H 9.262747 9.314577 7.004139 5.731686 5.879486 38 H 11.217458 11.002319 8.604436 7.405427 7.370659 39 H 13.435947 13.014329 10.604751 9.483081 9.309719 40 H 12.417723 11.380659 9.210471 8.390039 7.932122 41 H 9.948837 8.986708 6.786633 5.913573 5.501593 42 H 4.146603 2.668469 1.085590 2.172690 2.892506 43 H 3.888869 3.185807 1.093172 2.118527 3.548944 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352193 1.328370 0.000000 21 C 2.641401 3.734861 4.061693 3.635574 2.647830 22 C 3.126722 4.172562 4.688118 4.609438 3.885940 23 C 4.788984 5.656705 6.388792 6.668640 6.161767 24 C 4.881498 5.633271 6.062118 6.221286 5.788946 25 C 6.133656 6.713288 6.954218 7.133642 6.847719 26 C 7.192508 7.748807 8.099803 8.398706 8.144025 27 C 8.398776 8.854431 9.072015 9.367110 9.201455 28 C 8.691171 9.058965 9.053589 9.246744 9.154682 29 C 7.844346 8.197032 8.049694 8.119242 8.028313 30 C 6.538669 6.990783 6.940409 6.986019 6.796492 31 C 10.052847 10.349858 10.260954 10.456596 10.431967 32 H 5.707306 6.396462 7.105528 6.703270 5.843678 33 H 5.499212 6.099062 5.993713 4.899088 3.900022 34 H 1.081341 2.107253 3.397016 3.836312 3.427507 35 H 3.303204 2.189371 1.088201 2.158217 3.323864 36 H 3.480509 4.387562 4.376968 3.700225 2.720745 37 H 5.620605 6.437062 7.257029 7.639034 7.172955 38 H 7.232919 7.853105 8.386853 8.761609 8.454665 39 H 9.252324 9.702843 9.991358 10.350657 10.192275 40 H 8.343487 8.616130 8.291230 8.269935 8.245931 41 H 5.998965 6.437028 6.243052 6.144064 5.941700 42 H 4.295637 5.226570 5.241826 4.225628 2.928671 43 H 4.685115 5.877657 6.282935 5.519404 4.196125 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101421 4.727604 3.027534 2.508233 1.398955 27 C 7.280594 5.975324 4.409816 3.777440 2.419830 28 C 7.444231 6.306778 5.214923 4.270556 2.796158 29 C 6.472912 5.509849 4.953687 3.761357 2.419432 30 C 5.114792 4.125739 3.772326 2.483432 1.398198 31 C 8.819982 7.723163 6.625726 5.704826 4.230439 32 H 6.346469 7.349429 9.047312 9.483746 10.918719 33 H 5.014449 6.460408 8.787075 8.611524 9.788009 34 H 2.965863 3.099629 4.347836 4.738513 6.080140 35 H 4.882068 5.318200 6.780123 6.366880 7.077235 36 H 1.084846 2.122313 4.471731 3.899888 4.927737 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306637 4.853572 2.728391 2.737252 2.159563 39 H 8.227492 6.870790 5.070038 4.651818 3.402507 40 H 6.926179 6.141511 5.894715 4.628747 3.402129 41 H 4.449029 3.719558 4.034856 2.670156 2.141784 42 H 2.762322 4.151346 6.480843 6.206922 7.346632 43 H 3.051539 4.062906 6.029335 6.066406 7.330786 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453081 1.434282 2.453908 3.719632 32 H 11.931968 13.254925 13.654646 12.787394 11.411865 33 H 11.073931 12.193843 12.177011 11.026314 9.779091 34 H 6.997213 8.275395 8.737843 8.029980 6.705515 35 H 8.162039 9.020636 8.931296 7.955889 6.972271 36 H 6.257565 7.314517 7.289790 6.190074 4.902486 37 H 2.915354 4.251228 5.292358 5.314228 4.314693 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385021 3.864862 3.392170 2.145581 1.082616 42 H 8.624339 9.729940 9.737908 8.631953 7.368847 43 H 8.451795 9.652907 9.877436 8.943479 7.634789 31 32 33 34 35 31 C 0.000000 32 H 15.066867 0.000000 33 H 13.464020 4.163097 0.000000 34 H 10.130276 5.620929 6.059247 0.000000 35 H 10.053616 8.144802 6.989073 4.186854 0.000000 36 H 8.603513 6.919811 4.897441 3.974547 5.127150 37 H 6.632548 9.730287 9.760048 5.053166 7.592915 38 H 4.580538 11.775563 11.293639 6.877962 8.504097 39 H 2.671744 14.059965 13.175713 9.049480 9.917547 40 H 2.673083 13.269110 11.201481 8.647886 8.139886 41 H 4.596757 10.792088 8.889377 6.311639 6.322297 42 H 11.039097 5.196737 2.577367 4.781784 6.217926 43 H 11.230170 4.791353 3.556586 4.774095 7.295311 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621738 2.248044 0.000000 39 H 8.318575 4.700131 2.453234 0.000000 40 H 6.499409 6.335964 4.949131 4.294179 0.000000 41 H 4.083099 4.785247 4.287364 4.948671 2.478736 42 H 2.504249 7.485127 8.874435 10.706430 8.879151 43 H 3.185299 6.905722 8.515557 10.536064 9.359160 41 42 43 41 H 0.000000 42 H 6.531260 0.000000 43 H 6.981999 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185733 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3570618268 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.chk" B after Tr= 0.000037 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1686 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3286 1791. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 A.U. after 4 cycles NFock= 4 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 -0.000000797 0.000000216 -0.000000393 2 9 0.000000201 0.000001337 -0.000000268 3 9 0.000000630 -0.000000191 0.000000422 4 8 -0.000000510 -0.000000017 0.000000236 5 1 -0.000000416 -0.000000156 -0.000000258 6 7 0.000000402 -0.000000520 0.000000147 7 7 -0.000000242 -0.000000320 0.000000193 8 7 -0.000000007 -0.000000819 -0.000000198 9 7 -0.000000211 -0.000000102 0.000000056 10 7 -0.000000037 -0.000000041 -0.000000306 11 6 0.000000113 -0.000000082 0.000000054 12 6 0.000000635 -0.000000684 0.000000513 13 6 0.000000136 -0.000000635 0.000000394 14 6 0.000000070 -0.000000660 -0.000000023 15 6 0.000000082 0.000000413 0.000000221 16 6 0.000000193 0.000000496 -0.000000130 17 6 0.000000741 0.000001207 -0.000000020 18 6 0.000000764 0.000000706 -0.000000025 19 6 0.000001180 0.000000429 0.000000271 20 6 0.000001141 0.000000176 0.000000061 21 6 0.000000074 -0.000000191 0.000000002 22 6 -0.000000286 -0.000000220 -0.000000062 23 6 -0.000000812 0.000000206 -0.000000130 24 6 -0.000000472 0.000000095 -0.000000244 25 6 -0.000000413 0.000000067 -0.000000118 26 6 -0.000000721 0.000000178 -0.000000206 27 6 -0.000000638 0.000000012 -0.000000374 28 6 -0.000000207 0.000000062 -0.000000195 29 6 0.000000118 -0.000000113 -0.000000066 30 6 -0.000000000 -0.000000084 -0.000000028 31 6 -0.000000291 0.000000153 0.000000460 32 1 -0.000000216 -0.000000147 -0.000000028 33 1 0.000000798 -0.000000880 0.000000335 34 1 -0.000000200 0.000000696 -0.000000191 35 1 0.000001134 0.000001216 0.000000058 36 1 0.000000322 -0.000000487 0.000000184 37 1 -0.000001155 0.000000297 -0.000000460 38 1 -0.000001045 0.000000281 -0.000000370 39 1 -0.000000936 0.000000254 -0.000000296 40 1 0.000000408 -0.000000150 0.000000180 41 1 0.000000248 -0.000000189 0.000000154 42 1 0.000000415 -0.000000877 0.000000290 43 1 -0.000000194 -0.000000936 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001337 RMS 0.000000472 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 0.000000088 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= 3.23D-11 DEPred=-3.70D-11 R=-8.73D-01 Trust test=-8.73D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-8.50746784D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51216 0.48784 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 -0.00000 -0.00000 -0.00000 -0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 -0.00000 -0.00000 -0.00000 -0.00000 2.56022 R5 1.85441 0.00000 0.00000 0.00000 0.00000 1.85441 R6 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 -0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 -0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 -0.00000 -0.00000 -0.00000 2.56077 R10 2.49342 0.00000 0.00000 0.00000 0.00000 2.49343 R11 2.53428 -0.00000 -0.00000 -0.00000 -0.00000 2.53428 R12 2.74604 0.00000 0.00000 0.00000 0.00000 2.74604 R13 2.45404 0.00000 0.00000 0.00000 0.00000 2.45404 R14 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R15 2.18665 -0.00000 -0.00000 -0.00000 -0.00000 2.18665 R16 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 R17 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R18 2.86510 0.00000 -0.00000 -0.00000 -0.00000 2.86510 R19 2.05147 -0.00000 0.00000 -0.00000 0.00000 2.05147 R20 2.06580 -0.00000 0.00000 -0.00000 0.00000 2.06580 R21 2.94621 0.00000 0.00000 0.00000 0.00000 2.94621 R22 2.77978 -0.00000 0.00000 -0.00000 -0.00000 2.77978 R23 2.80287 0.00000 -0.00000 -0.00000 -0.00000 2.80287 R24 2.78383 0.00000 0.00000 0.00000 0.00000 2.78383 R25 2.97925 -0.00000 -0.00000 -0.00000 -0.00000 2.97925 R26 2.53897 0.00000 -0.00000 0.00000 0.00000 2.53897 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74146 -0.00000 -0.00000 -0.00000 -0.00000 2.74146 R29 2.53896 0.00000 0.00000 0.00000 0.00000 2.53896 R30 2.05640 0.00000 0.00000 -0.00000 0.00000 2.05640 R31 2.51025 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.717467D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681382 5.296133 7.291144 2 9 0 -1.137533 7.904999 3.756138 3 9 0 3.818353 9.714343 3.895158 4 8 0 3.133404 5.687222 4.876697 5 1 0 3.391160 5.429055 3.965720 6 7 0 5.358887 7.366263 0.981249 7 7 0 4.540817 5.973086 2.545047 8 7 0 5.011683 7.104864 3.122680 9 7 0 2.004546 7.550156 8.468184 10 7 0 -0.402235 9.353915 15.460037 11 6 0 4.769151 6.181535 1.262317 12 6 0 5.489047 7.920803 2.171431 13 6 0 4.924411 7.275543 4.563121 14 6 0 3.515677 7.001729 5.052189 15 6 0 2.372610 8.051831 4.905974 16 6 0 1.032754 7.532430 4.538638 17 6 0 0.076640 8.366345 4.096375 18 6 0 0.271823 9.798984 4.214812 19 6 0 1.548638 10.216405 4.189288 20 6 0 2.585977 9.405630 4.365748 21 6 0 3.013393 7.630613 6.283465 22 6 0 2.262696 6.939593 7.351494 23 6 0 1.047651 5.496000 8.873048 24 6 0 1.313249 6.747719 9.348476 25 6 0 0.937737 7.291095 10.666803 26 6 0 0.270432 6.511209 11.617359 27 6 0 -0.076427 7.036785 12.849089 28 6 0 0.242489 8.363437 13.153811 29 6 0 0.909785 9.151768 12.213012 30 6 0 1.251872 8.616325 10.983096 31 6 0 -0.114382 8.912073 14.430058 32 1 0 4.500592 5.453277 0.510677 33 1 0 5.907907 8.892256 2.387977 34 1 0 0.829467 6.475470 4.642598 35 1 0 -0.577669 10.416219 4.500410 36 1 0 3.614105 8.436809 6.691001 37 1 0 0.524793 4.685884 9.358425 38 1 0 0.017827 5.479873 11.399572 39 1 0 -0.593140 6.425019 13.579428 40 1 0 1.156704 10.180282 12.449816 41 1 0 1.768637 9.220204 10.248017 42 1 0 5.254247 8.281128 4.805013 43 1 0 5.585842 6.551686 5.046407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220032 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844446 4.941163 4.201224 0.000000 5 H 3.741585 5.165586 4.307106 0.981309 0.000000 6 N 7.591064 7.084752 4.046923 4.790247 4.065930 7 N 5.582121 6.119043 4.042494 2.738452 1.906827 8 N 5.633694 6.233325 2.971555 2.934999 2.478940 9 N 2.563294 5.674676 5.374585 4.200431 5.166619 10 N 9.356167 11.816145 12.316237 11.745317 12.724531 11 C 6.831179 6.639156 4.507394 3.997969 3.126255 12 C 6.899178 6.813450 2.996538 4.225683 3.718791 13 C 4.677330 6.147731 2.759943 2.414291 2.473310 14 C 3.359556 4.914062 2.964558 1.380167 1.915522 15 C 3.709542 3.696591 2.424019 2.484158 2.966559 16 C 3.605279 2.336933 3.596439 2.816347 3.211620 17 C 4.712531 1.342690 3.982211 4.138890 4.430664 18 C 5.632614 2.404963 3.561912 5.053051 5.374810 19 C 5.817921 3.570116 2.343115 4.847424 5.134548 20 C 5.124860 4.060547 1.354810 3.793060 4.076946 21 C 2.870447 4.867531 3.270153 2.402118 3.218930 22 C 1.744284 5.041840 4.697401 2.907093 3.875387 23 C 1.715803 6.063091 7.088765 4.511956 5.438602 24 C 2.544649 6.214489 6.694407 4.943119 5.918670 25 C 3.990984 7.241610 7.747597 6.396772 7.375025 26 C 4.709917 8.107022 9.081861 7.369674 8.334122 27 C 6.083627 9.195733 10.124797 8.699619 9.670740 28 C 6.771235 9.509516 10.016706 9.166795 10.146219 29 C 6.299688 8.790032 8.829664 8.412436 9.382625 30 C 4.983840 7.644878 7.617830 7.029077 7.998676 31 C 8.201456 10.770033 11.273605 10.593134 11.572494 32 H 7.344888 6.952152 5.484237 4.581055 3.628877 33 H 7.405178 7.244636 2.704377 4.915673 4.562570 34 H 3.021819 2.588137 4.470169 2.446276 2.848758 35 H 6.253542 2.678360 4.492657 6.023045 6.396037 36 H 3.736233 5.610196 3.080673 3.329115 4.064904 37 H 2.446171 6.671705 8.122822 5.281422 6.152206 38 H 4.436254 8.101739 9.417588 7.231715 8.163585 39 H 6.781618 9.949057 11.138492 9.495736 10.454185 40 H 7.123348 9.274722 8.971268 9.024803 9.977316 41 H 4.914167 7.233262 6.693603 6.572338 7.514828 42 H 5.277917 6.488179 2.223451 3.351338 3.508536 43 H 4.675475 6.978540 3.801551 2.605869 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206071 6.633503 6.149436 0.000000 10 N 15.709124 14.235896 13.659396 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206123 14.606439 13 C 3.609266 2.432315 1.453140 4.883701 12.305916 14 C 4.483621 2.897374 2.443701 3.775356 11.366887 15 C 4.979088 3.820507 3.322888 3.616143 10.990152 16 C 5.603396 4.325791 4.244953 4.047966 11.164854 17 C 6.213397 5.297469 5.185948 4.847236 11.416542 18 C 6.500175 5.970755 5.560333 5.113778 11.274197 19 C 5.738712 5.446322 4.776193 5.062181 11.470814 20 C 4.827306 4.349564 3.566902 4.539914 11.489792 21 C 5.803854 4.365339 3.776259 2.407746 9.942120 22 C 7.095666 5.406099 5.046495 1.298624 8.870134 23 C 9.185049 7.243853 7.167198 2.301982 7.770077 24 C 9.314519 7.569934 7.250276 1.377212 6.861947 25 C 10.647167 8.982330 8.575867 2.457462 5.387564 26 C 11.821604 10.041544 9.746356 3.742174 4.826969 27 C 13.057443 11.341238 10.977091 4.877124 3.506036 28 C 13.241720 11.693386 11.178229 5.071625 2.591407 29 C 12.212086 10.805460 10.180841 4.217512 3.507910 30 C 10.884262 9.434221 8.843462 2.833376 4.829401 31 C 14.601940 13.098168 12.545890 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130205 7.348902 14.522733 34 H 5.891913 4.292579 4.494132 4.143774 11.261417 35 H 7.545158 7.054344 6.641088 5.534020 11.012388 36 H 6.065608 4.910973 4.057119 2.556406 9.688553 37 H 10.036432 8.012956 8.054078 3.344586 7.738188 38 H 11.858618 9.955064 9.802353 4.101970 5.627791 39 H 13.965195 12.178642 11.883594 5.842835 3.485909 40 H 12.534156 11.280831 10.550569 4.846627 3.489213 41 H 10.109400 8.807071 8.109404 2.452044 5.647630 42 H 3.933078 3.308094 2.067046 4.951131 12.110995 43 H 4.152174 2.771940 2.082400 5.052839 12.335041 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610768 1.516144 0.000000 15 C 4.745277 4.148140 2.689212 1.559068 0.000000 16 C 5.149744 5.060933 3.900204 2.590422 1.483216 17 C 5.901266 5.761776 4.990850 3.821352 2.454761 18 C 6.482987 5.909517 5.304305 4.364450 2.818431 19 C 5.934563 4.986819 4.492690 3.866262 2.424448 20 C 4.979189 3.930338 3.169306 2.667261 1.473139 21 C 5.513116 4.808523 2.595698 1.470995 1.576550 22 C 6.628352 6.181033 3.869447 2.619280 2.688815 23 C 8.499573 8.397460 6.063952 4.791382 4.901578 24 C 8.811912 8.385904 6.018199 4.834594 4.749609 25 C 10.215440 9.658276 7.290319 6.184933 5.985376 26 C 11.294868 10.883311 8.485635 7.339870 7.199678 27 C 12.588263 12.073457 9.681047 8.584643 8.373840 28 C 12.909647 12.179284 9.843976 8.843319 8.524162 29 C 11.984770 11.104876 8.840717 7.917748 7.532764 30 C 10.620405 9.802185 7.516736 6.550373 6.205330 31 C 14.307136 13.514991 11.199291 10.235779 9.880958 32 H 1.080485 3.134299 4.463472 4.898275 5.531675 33 H 3.148315 1.079842 2.883102 4.049059 4.420966 34 H 5.199405 5.468760 4.173129 2.767750 2.221615 35 H 7.550250 6.961054 6.335666 5.358981 3.802494 36 H 5.990910 4.920181 2.755597 2.180561 2.208130 37 H 9.262749 9.314580 7.004136 5.731684 5.879486 38 H 11.217457 11.002316 8.604421 7.405422 7.370671 39 H 13.435947 13.014329 10.604742 9.483079 9.309726 40 H 12.417724 11.380669 9.210488 8.390044 7.932105 41 H 9.948839 8.986719 6.786653 5.913578 5.501573 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185802 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734861 4.061695 3.635575 2.647831 22 C 3.126720 4.172561 4.688120 4.609439 3.885940 23 C 4.788985 5.656708 6.388798 6.668644 6.161769 24 C 4.881495 5.633269 6.062119 6.221287 5.788946 25 C 6.133651 6.713284 6.954216 7.133641 6.847718 26 C 7.192518 7.748825 8.099825 8.398721 8.144033 27 C 8.398783 8.854444 9.072032 9.367122 9.201461 28 C 8.691162 9.058955 9.053582 9.246739 9.154679 29 C 7.844323 8.197001 8.049664 8.119220 8.028301 30 C 6.538645 6.990751 6.940378 6.985997 6.796479 31 C 10.052837 10.349847 10.260946 10.456591 10.431964 32 H 5.707298 6.396448 7.105511 6.703254 5.843665 33 H 5.499235 6.099088 5.993740 4.899114 3.900045 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376971 3.700227 2.720746 37 H 5.620605 6.437066 7.257034 7.639038 7.172956 38 H 7.232944 7.853144 8.386895 8.761638 8.454681 39 H 9.252339 9.702868 9.991388 10.350678 10.192287 40 H 8.343454 8.616083 8.291181 8.269899 8.245911 41 H 5.998926 6.436974 6.242996 6.144022 5.941676 42 H 4.295639 5.226572 5.241829 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280593 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472913 5.509850 4.953687 3.761356 2.419432 30 C 5.114794 4.125739 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625726 5.704826 4.230439 32 H 6.346467 7.349429 9.047313 9.483746 10.918718 33 H 5.014457 6.460415 8.787080 8.611531 9.788016 34 H 2.965862 3.099625 4.347835 4.738507 6.080132 35 H 4.882071 5.318203 6.780131 6.366884 7.077235 36 H 1.084846 2.122314 4.471730 3.899889 4.927738 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306635 4.853570 2.728391 2.737251 2.159563 39 H 8.227491 6.870789 5.070038 4.651818 3.402507 40 H 6.926181 6.141512 5.894715 4.628747 3.402129 41 H 4.449032 3.719560 4.034855 2.670156 2.141784 42 H 2.762321 4.151345 6.480841 6.206921 7.346632 43 H 3.051539 4.062905 6.029331 6.066406 7.330788 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254925 13.654645 12.787392 11.411863 33 H 11.073933 12.193846 12.177019 11.026327 9.779103 34 H 6.997220 8.275398 8.737832 8.029956 6.705490 35 H 8.162067 9.020658 8.931289 7.955853 6.972235 36 H 6.257562 7.314516 7.289794 6.190082 4.902494 37 H 2.915355 4.251228 5.292358 5.314227 4.314692 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624331 9.729935 9.737911 8.631965 7.368858 43 H 8.451783 9.652899 9.877442 8.943499 7.634809 31 32 33 34 35 31 C 0.000000 32 H 15.066866 0.000000 33 H 13.464029 4.163096 0.000000 34 H 10.130265 5.620927 6.059268 0.000000 35 H 10.053607 8.144783 6.989100 4.186854 0.000000 36 H 8.603517 6.919807 4.897446 3.974546 5.127155 37 H 6.632547 9.730289 9.760053 5.053164 7.592923 38 H 4.580538 11.775564 11.293637 6.877984 8.504150 39 H 2.671745 14.059966 13.175714 9.049491 9.917585 40 H 2.673083 13.269107 11.201497 8.647853 8.139827 41 H 4.596757 10.792085 8.889394 6.311602 6.322230 42 H 11.039102 5.196736 2.577365 4.781785 6.217929 43 H 11.230178 4.791358 3.556577 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621731 2.248046 0.000000 39 H 8.318571 4.700131 2.453234 0.000000 40 H 6.499420 6.335962 4.949131 4.294179 0.000000 41 H 4.083114 4.785246 4.287364 4.948671 2.478736 42 H 2.504247 7.485124 8.874420 10.706420 8.879170 43 H 3.185299 6.905718 8.515531 10.536048 9.359190 41 42 43 41 H 0.000000 42 H 6.531281 0.000000 43 H 6.982033 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185735 0.0636831 0.0615259 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3570945801 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-68006.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1485. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2082 300. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1168 228. Error on total polarization charges = 0.00587 SCF Done: E(RCAM-B3LYP) = -1754.11005504 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 -0.000000798 0.000000120 -0.000000266 2 9 0.000000338 0.000001401 -0.000000246 3 9 0.000001001 -0.000000246 0.000000327 4 8 -0.000000437 -0.000000082 -0.000000121 5 1 -0.000000490 -0.000000142 -0.000000129 6 7 0.000000389 -0.000000570 0.000000159 7 7 -0.000000178 -0.000000317 0.000000044 8 7 0.000000058 -0.000000640 0.000000264 9 7 -0.000000130 -0.000000096 -0.000000008 10 7 -0.000000111 0.000000039 0.000000005 11 6 -0.000000018 -0.000000286 0.000000037 12 6 0.000000542 -0.000000649 0.000000350 13 6 0.000000084 -0.000000679 0.000000207 14 6 -0.000000032 -0.000000288 0.000000047 15 6 0.000000283 0.000000093 0.000000100 16 6 0.000000243 0.000000596 -0.000000072 17 6 0.000000507 0.000001005 -0.000000097 18 6 0.000000955 0.000000921 0.000000074 19 6 0.000001013 0.000000478 0.000000198 20 6 0.000000833 0.000000060 0.000000218 21 6 0.000000062 -0.000000196 -0.000000023 22 6 -0.000000256 -0.000000090 -0.000000036 23 6 -0.000000858 0.000000158 -0.000000280 24 6 -0.000000484 0.000000065 -0.000000157 25 6 -0.000000406 0.000000042 -0.000000128 26 6 -0.000000730 0.000000168 -0.000000251 27 6 -0.000000660 0.000000180 -0.000000223 28 6 -0.000000243 0.000000045 -0.000000089 29 6 0.000000077 -0.000000108 0.000000069 30 6 0.000000006 -0.000000086 0.000000026 31 6 -0.000000149 0.000000002 -0.000000114 32 1 -0.000000192 -0.000000147 -0.000000003 33 1 0.000000806 -0.000000767 0.000000434 34 1 -0.000000199 0.000000686 -0.000000217 35 1 0.000001157 0.000001137 0.000000049 36 1 0.000000299 -0.000000465 0.000000213 37 1 -0.000001173 0.000000308 -0.000000415 38 1 -0.000001080 0.000000283 -0.000000385 39 1 -0.000000940 0.000000276 -0.000000339 40 1 0.000000426 -0.000000211 0.000000175 41 1 0.000000283 -0.000000197 0.000000129 42 1 0.000000392 -0.000000842 0.000000308 43 1 -0.000000189 -0.000000958 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001401 RMS 0.000000457 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 0.000000017 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= 3.41D-11 DEPred=-2.72D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 9.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00180 0.00270 0.00346 0.00714 0.01125 Eigenvalues --- 0.01368 0.01567 0.01617 0.01679 0.01835 Eigenvalues --- 0.01912 0.01995 0.02018 0.02113 0.02124 Eigenvalues --- 0.02144 0.02173 0.02203 0.02221 0.02233 Eigenvalues --- 0.02243 0.02248 0.02363 0.02412 0.02500 Eigenvalues --- 0.02513 0.02547 0.02605 0.02624 0.02863 Eigenvalues --- 0.03188 0.03894 0.04236 0.05296 0.05725 Eigenvalues --- 0.05899 0.05959 0.06647 0.06702 0.07553 Eigenvalues --- 0.08387 0.08704 0.09297 0.10697 0.12355 Eigenvalues --- 0.13121 0.14569 0.15796 0.15898 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16038 0.16111 Eigenvalues --- 0.16892 0.17912 0.19078 0.19865 0.21064 Eigenvalues --- 0.22004 0.22535 0.22851 0.22964 0.23860 Eigenvalues --- 0.24000 0.24307 0.24374 0.24597 0.25006 Eigenvalues --- 0.25215 0.25890 0.26123 0.26948 0.28351 Eigenvalues --- 0.28904 0.29707 0.30921 0.31845 0.32805 Eigenvalues --- 0.33211 0.33849 0.34387 0.35040 0.35125 Eigenvalues --- 0.35248 0.35351 0.35387 0.35461 0.35472 Eigenvalues --- 0.35517 0.35634 0.35663 0.35783 0.35897 Eigenvalues --- 0.36157 0.36342 0.36672 0.41804 0.42160 Eigenvalues --- 0.42762 0.43545 0.45265 0.46144 0.46912 Eigenvalues --- 0.47061 0.48461 0.49103 0.49471 0.49794 Eigenvalues --- 0.50838 0.51597 0.51750 0.53545 0.54399 Eigenvalues --- 0.54797 0.56307 0.57699 0.59227 0.60991 Eigenvalues --- 0.64933 0.68054 1.32236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.67552813D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79520823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29622 0.00000 0.00000 0.00000 0.00000 3.29622 R2 3.24240 0.00000 0.00000 0.00000 0.00000 3.24240 R3 2.53732 0.00000 0.00000 0.00000 0.00000 2.53732 R4 2.56022 0.00000 0.00000 0.00000 0.00000 2.56022 R5 1.85441 0.00000 0.00000 -0.00000 -0.00000 1.85441 R6 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R7 2.55663 -0.00000 0.00000 -0.00000 -0.00000 2.55663 R8 2.49343 0.00000 0.00000 0.00000 0.00000 2.49343 R9 2.56077 -0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49343 0.00000 0.00000 -0.00000 -0.00000 2.49343 R11 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R12 2.74604 -0.00000 0.00000 -0.00000 -0.00000 2.74604 R13 2.45404 0.00000 0.00000 -0.00000 -0.00000 2.45404 R14 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R15 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 R16 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R17 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R18 2.86510 -0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05147 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R20 2.06580 -0.00000 0.00000 0.00000 0.00000 2.06580 R21 2.94621 -0.00000 0.00000 -0.00000 -0.00000 2.94621 R22 2.77978 -0.00000 0.00000 0.00000 0.00000 2.77978 R23 2.80287 -0.00000 0.00000 -0.00000 -0.00000 2.80287 R24 2.78383 -0.00000 0.00000 0.00000 0.00000 2.78383 R25 2.97925 -0.00000 0.00000 -0.00000 -0.00000 2.97925 R26 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74146 -0.00000 0.00000 0.00000 0.00000 2.74146 R29 2.53896 -0.00000 0.00000 -0.00000 -0.00000 2.53896 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51026 0.00000 0.00000 0.00000 0.00000 2.51026 R32 2.79126 0.00000 0.00000 0.00000 0.00000 2.79126 R33 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R34 2.57958 0.00000 0.00000 0.00000 0.00000 2.57958 R35 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R36 2.78647 0.00000 0.00000 0.00000 0.00000 2.78647 R37 2.64364 0.00000 0.00000 0.00000 0.00000 2.64364 R38 2.64221 0.00000 0.00000 -0.00000 -0.00000 2.64221 R39 2.61418 0.00000 0.00000 0.00000 0.00000 2.61418 R40 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R41 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R44 2.71040 -0.00000 0.00000 -0.00000 -0.00000 2.71040 R45 2.61604 -0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R47 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A1 1.55224 0.00000 0.00000 0.00000 0.00000 1.55224 A2 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A3 1.79634 -0.00000 0.00000 -0.00000 -0.00000 1.79634 A4 1.79499 0.00000 0.00000 0.00000 0.00000 1.79499 A5 1.90655 -0.00000 0.00000 -0.00000 -0.00000 1.90655 A6 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A7 2.28238 0.00000 0.00000 -0.00000 -0.00000 2.28238 A8 1.95571 0.00000 0.00000 0.00000 0.00000 1.95571 A9 1.99955 0.00000 0.00000 -0.00000 -0.00000 1.99955 A10 2.15801 -0.00000 0.00000 0.00000 0.00000 2.15801 A11 2.12562 -0.00000 0.00000 -0.00000 -0.00000 2.12562 A12 1.92730 -0.00000 0.00000 0.00000 0.00000 1.92730 A13 2.21085 0.00000 0.00000 0.00000 0.00000 2.21085 A14 2.14501 0.00000 0.00000 -0.00000 -0.00000 2.14501 A15 1.93301 -0.00000 0.00000 -0.00000 -0.00000 1.93301 A16 1.88749 0.00000 0.00000 -0.00000 -0.00000 1.88749 A17 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A18 1.95813 0.00000 0.00000 0.00000 0.00000 1.95813 A19 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A20 1.90818 -0.00000 0.00000 0.00000 0.00000 1.90818 A21 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A22 2.01142 -0.00000 0.00000 0.00000 0.00000 2.01142 A23 2.00318 0.00000 0.00000 0.00000 0.00000 2.00318 A24 2.12862 0.00000 0.00000 -0.00000 -0.00000 2.12862 A25 2.10606 0.00000 0.00000 -0.00000 -0.00000 2.10606 A26 2.03719 0.00000 0.00000 0.00000 0.00000 2.03719 A27 2.14979 -0.00000 0.00000 -0.00000 -0.00000 2.14979 A28 1.94103 0.00000 0.00000 -0.00000 -0.00000 1.94103 A29 2.08288 0.00000 0.00000 -0.00000 -0.00000 2.08288 A30 2.10259 -0.00000 0.00000 0.00000 0.00000 2.10259 A31 2.10252 0.00000 0.00000 0.00000 0.00000 2.10252 A32 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A33 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A34 2.11024 -0.00000 0.00000 0.00000 0.00000 2.11024 A35 2.07335 -0.00000 0.00000 0.00000 0.00000 2.07335 A36 2.08325 0.00000 0.00000 -0.00000 -0.00000 2.08325 A37 2.01875 -0.00000 0.00000 -0.00000 -0.00000 2.01875 A38 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 A39 2.17806 0.00000 0.00000 0.00000 0.00000 2.17806 A40 2.15312 0.00000 0.00000 0.00000 0.00000 2.15312 A41 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A42 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A43 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A44 2.18802 0.00000 0.00000 0.00000 0.00000 2.18802 A45 2.02983 -0.00000 0.00000 0.00000 0.00000 2.02983 A46 2.15340 -0.00000 0.00000 -0.00000 -0.00000 2.15340 A47 1.93343 0.00000 0.00000 0.00000 0.00000 1.93343 A48 1.93634 -0.00000 0.00000 -0.00000 -0.00000 1.93634 A49 1.98940 -0.00000 0.00000 -0.00000 -0.00000 1.98940 A50 2.19586 0.00000 0.00000 0.00000 0.00000 2.19586 A51 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A52 1.93484 -0.00000 0.00000 -0.00000 -0.00000 1.93484 A53 2.10138 0.00000 0.00000 -0.00000 -0.00000 2.10138 A54 2.24696 0.00000 0.00000 0.00000 0.00000 2.24696 A55 1.99251 -0.00000 0.00000 -0.00000 -0.00000 1.99251 A56 2.07669 -0.00000 0.00000 -0.00000 -0.00000 2.07669 A57 2.21398 0.00000 0.00000 0.00000 0.00000 2.21398 A58 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A59 2.08784 -0.00000 0.00000 -0.00000 -0.00000 2.08784 A60 2.07356 -0.00000 0.00000 -0.00000 -0.00000 2.07356 A61 2.10924 -0.00000 0.00000 0.00000 0.00000 2.10924 A62 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.07369 0.00000 0.00000 -0.00000 -0.00000 2.07369 A64 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A65 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A66 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A67 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A68 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A69 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A70 2.09215 0.00000 0.00000 -0.00000 -0.00000 2.09215 A71 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A72 2.09997 0.00000 0.00000 0.00000 0.00000 2.09997 A73 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A74 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A75 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A76 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 A77 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.01125 0.00000 0.00000 0.00000 0.00000 0.01125 D2 3.12924 0.00000 0.00000 0.00000 0.00000 3.12924 D3 -0.01016 -0.00000 0.00000 0.00000 0.00000 -0.01016 D4 3.13616 -0.00000 0.00000 0.00000 0.00000 3.13616 D5 -0.80378 -0.00000 0.00000 -0.00000 -0.00000 -0.80378 D6 1.75297 -0.00000 0.00000 -0.00000 -0.00000 1.75297 D7 2.97445 -0.00000 0.00000 -0.00000 -0.00000 2.97445 D8 -0.00866 -0.00000 0.00000 -0.00000 -0.00000 -0.00866 D9 3.13352 0.00000 0.00000 0.00000 0.00000 3.13352 D10 0.00889 0.00000 0.00000 -0.00000 -0.00000 0.00889 D11 -3.12562 0.00000 0.00000 0.00000 0.00000 -3.12562 D12 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D13 3.12703 -0.00000 0.00000 0.00000 0.00000 3.12703 D14 0.00480 0.00000 0.00000 0.00000 0.00000 0.00480 D15 -3.13736 -0.00000 0.00000 0.00000 0.00000 -3.13736 D16 -0.00663 0.00000 0.00000 0.00000 0.00000 -0.00663 D17 3.12820 -0.00000 0.00000 -0.00000 -0.00000 3.12820 D18 -3.13033 -0.00000 0.00000 -0.00000 -0.00000 -3.13033 D19 0.00450 -0.00000 0.00000 -0.00000 -0.00000 0.00450 D20 -0.88445 0.00000 0.00000 0.00000 0.00000 -0.88444 D21 -3.03671 0.00000 0.00000 0.00000 0.00000 -3.03671 D22 1.17445 0.00000 0.00000 0.00000 0.00000 1.17445 D23 2.23764 0.00000 0.00000 0.00000 0.00000 2.23765 D24 0.08538 0.00000 0.00000 0.00000 0.00000 0.08538 D25 -1.98665 0.00000 0.00000 0.00000 0.00000 -1.98664 D26 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D27 -3.12850 -0.00000 0.00000 -0.00000 -0.00000 -3.12850 D28 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 1.14124 -0.00000 0.00000 0.00000 0.00000 1.14124 D31 -1.37109 0.00000 0.00000 0.00000 0.00000 -1.37109 D32 -2.67876 0.00000 0.00000 0.00000 0.00000 -2.67876 D33 -3.03101 -0.00000 0.00000 0.00000 0.00000 -3.03101 D34 0.73985 0.00000 0.00000 0.00000 0.00000 0.73985 D35 -0.56782 -0.00000 0.00000 0.00000 0.00000 -0.56782 D36 -0.93308 0.00000 0.00000 0.00000 0.00000 -0.93308 D37 2.83778 0.00000 0.00000 0.00000 0.00000 2.83778 D38 1.53011 0.00000 0.00000 0.00000 0.00000 1.53011 D39 -0.04648 0.00000 0.00000 0.00000 0.00000 -0.04648 D40 -2.56673 0.00000 0.00000 0.00000 0.00000 -2.56673 D41 2.45207 0.00000 0.00000 0.00000 0.00000 2.45207 D42 -0.06818 0.00000 0.00000 0.00000 0.00000 -0.06818 D43 0.09740 -0.00000 0.00000 -0.00000 -0.00000 0.09740 D44 2.66497 -0.00000 0.00000 -0.00000 -0.00000 2.66497 D45 -2.35370 -0.00000 0.00000 -0.00000 -0.00000 -2.35371 D46 0.21386 -0.00000 0.00000 -0.00000 -0.00000 0.21386 D47 -2.87498 0.00000 0.00000 -0.00000 -0.00000 -2.87498 D48 0.27997 0.00000 0.00000 -0.00000 -0.00000 0.27997 D49 -0.28336 -0.00000 0.00000 -0.00000 -0.00000 -0.28336 D50 2.87159 -0.00000 0.00000 -0.00000 -0.00000 2.87159 D51 2.28867 -0.00000 0.00000 -0.00000 -0.00000 2.28867 D52 -0.83956 -0.00000 0.00000 -0.00000 -0.00000 -0.83956 D53 0.07754 -0.00000 0.00000 0.00000 0.00000 0.07754 D54 3.06492 -0.00000 0.00000 0.00000 0.00000 3.06492 D55 -2.47239 -0.00000 0.00000 0.00000 0.00000 -2.47238 D56 0.51500 -0.00000 0.00000 0.00000 0.00000 0.51500 D57 1.24608 -0.00000 0.00000 0.00000 0.00000 1.24608 D58 -2.04972 -0.00000 0.00000 0.00000 0.00000 -2.04972 D59 -0.19970 -0.00000 0.00000 0.00000 0.00000 -0.19970 D60 -2.55695 -0.00000 0.00000 0.00000 0.00000 -2.55695 D61 2.31914 -0.00000 0.00000 -0.00000 -0.00000 2.31914 D62 -0.03811 -0.00000 0.00000 0.00000 0.00000 -0.03811 D63 3.13673 -0.00000 0.00000 -0.00000 -0.00000 3.13673 D64 -0.20039 -0.00000 0.00000 0.00000 0.00000 -0.20039 D65 -0.01837 -0.00000 0.00000 -0.00000 -0.00000 -0.01837 D66 2.92770 -0.00000 0.00000 0.00000 0.00000 2.92770 D67 -2.83342 0.00000 0.00000 0.00000 0.00000 -2.83342 D68 0.50560 0.00000 0.00000 0.00000 0.00000 0.50560 D69 0.49955 0.00000 0.00000 0.00000 0.00000 0.49955 D70 -2.44461 0.00000 0.00000 0.00000 0.00000 -2.44461 D71 -0.27234 0.00000 0.00000 -0.00000 -0.00000 -0.27234 D72 2.65769 0.00000 0.00000 -0.00000 -0.00000 2.65769 D73 2.73577 0.00000 0.00000 -0.00000 -0.00000 2.73577 D74 -0.24569 0.00000 0.00000 -0.00000 -0.00000 -0.24569 D75 -0.11880 -0.00000 0.00000 0.00000 0.00000 -0.11880 D76 2.99784 0.00000 0.00000 0.00000 0.00000 2.99784 D77 1.21496 -0.00000 0.00000 0.00000 0.00000 1.21496 D78 -1.95158 0.00000 0.00000 0.00000 0.00000 -1.95158 D79 -2.71209 -0.00000 0.00000 0.00000 0.00000 -2.71209 D80 0.40455 -0.00000 0.00000 0.00000 0.00000 0.40456 D81 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00756 D82 -3.13545 -0.00000 0.00000 0.00000 0.00000 -3.13545 D83 -3.13925 0.00000 0.00000 -0.00000 -0.00000 -3.13925 D84 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D85 -3.10790 -0.00000 0.00000 -0.00001 -0.00001 -3.10791 D86 0.03381 -0.00000 0.00000 -0.00001 -0.00001 0.03380 D87 0.03517 -0.00000 0.00000 -0.00001 -0.00001 0.03516 D88 -3.10630 -0.00000 0.00000 -0.00001 -0.00001 -3.10631 D89 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D90 0.00379 -0.00000 0.00000 -0.00000 -0.00000 0.00379 D91 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D92 -3.13793 -0.00000 0.00000 -0.00000 -0.00000 -3.13793 D93 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D94 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D95 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D96 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D97 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D98 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D101 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D102 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D103 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D104 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D105 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D106 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D107 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D108 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D109 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D111 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D112 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.587444D-13 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) 1.7443 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7158 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3427 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3548 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9813 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3802 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3529 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3195 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3551 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3195 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3411 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4531 -DE/DX = 0.0 ! ! R13 R(9,22) 1.2986 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3772 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1571 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0805 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0798 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5161 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0856 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0932 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5591 -DE/DX = 0.0 ! ! R22 R(14,21) 1.471 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4832 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4731 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5766 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3436 -DE/DX = 0.0 ! ! R27 R(16,34) 1.0813 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4507 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3436 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0882 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3284 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4771 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0848 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3651 -DE/DX = 0.0 ! ! R35 R(23,37) 1.0795 -DE/DX = 0.0 ! ! R36 R(24,25) 1.4745 -DE/DX = 0.0 ! ! R37 R(25,26) 1.399 -DE/DX = 0.0 ! ! R38 R(25,30) 1.3982 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3834 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0839 -DE/DX = 0.0 ! ! R41 R(27,28) 1.3981 -DE/DX = 0.0 ! ! R42 R(27,39) 1.0838 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3971 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4343 -DE/DX = 0.0 ! ! R45 R(29,30) 1.3843 -DE/DX = 0.0 ! ! R46 R(29,40) 1.0839 -DE/DX = 0.0 ! ! R47 R(30,41) 1.0826 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.9366 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.2088 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.9227 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.8455 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.2371 -DE/DX = 0.0 ! ! A6 A(7,8,13) 119.9848 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.7705 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0538 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.566 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.6451 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.7889 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.426 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.6726 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.9001 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.7533 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.1452 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.9122 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.1925 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.4575 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.3306 -DE/DX = 0.0 ! ! A21 A(4,14,13) 112.8515 -DE/DX = 0.0 ! ! A22 A(4,14,15) 115.246 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.774 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.9608 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.6681 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.7225 -DE/DX = 0.0 ! ! A27 A(14,15,20) 123.1738 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.2128 -DE/DX = 0.0 ! ! A29 A(16,15,21) 119.34 -DE/DX = 0.0 ! ! A30 A(20,15,21) 120.4694 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.4653 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.2292 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.3011 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.908 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.7945 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.3617 -DE/DX = 0.0 ! ! A37 A(17,18,19) 115.6657 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.4594 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.7938 -DE/DX = 0.0 ! ! A40 A(18,19,20) 123.3648 -DE/DX = 0.0 ! ! A41 A(3,20,15) 117.9391 -DE/DX = 0.0 ! ! A42 A(3,20,19) 121.6764 -DE/DX = 0.0 ! ! A43 A(15,20,19) 119.7698 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.3641 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.3004 -DE/DX = 0.0 ! ! A46 A(15,21,22) 123.3807 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.7776 -DE/DX = 0.0 ! ! A48 A(22,21,36) 110.9442 -DE/DX = 0.0 ! ! A49 A(1,22,9) 113.9844 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.8136 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.1884 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.8581 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.4 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.7412 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.1624 -DE/DX = 0.0 ! ! A56 A(9,24,25) 118.9856 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.852 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.5697 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.6243 -DE/DX = 0.0 ! ! A60 A(26,25,30) 118.806 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.8504 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.336 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.8135 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.8277 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.337 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.8352 -DE/DX = 0.0 ! ! A67 A(27,28,29) 119.8432 -DE/DX = 0.0 ! ! A68 A(27,28,31) 120.011 -DE/DX = 0.0 ! ! A69 A(29,28,31) 120.1459 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.8716 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.8091 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.3193 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.8011 -DE/DX = 0.0 ! ! A74 A(25,30,41) 118.8378 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.361 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 179.9629 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0254 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.6447 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.2923 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.5819 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.6886 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -46.0533 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 100.4379 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 170.4232 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.4961 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5372 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.5095 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.0846 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) 0.0622 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 179.1659 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.275 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.7576 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.3797 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.2325 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -179.3546 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 0.2577 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -50.6749 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -173.9905 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 67.2912 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 128.2076 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 4.892 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -113.8263 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.5185 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.2497 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) 0.0536 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.8721 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.388 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -78.5576 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -153.4817 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -173.6639 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 42.3905 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -32.5336 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -53.4616 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 162.5928 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 87.6687 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.6633 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -147.0628 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.493 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -3.9065 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 5.5805 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 152.6913 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -134.8574 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 12.2534 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -164.7242 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 16.0412 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -16.2355 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 164.53 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 131.1312 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -48.1033 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 4.4426 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 175.6071 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -141.6572 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 29.5073 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 71.3954 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -117.4401 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -11.4422 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -146.5024 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 132.8768 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -2.1834 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.7214 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.4817 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.0523 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.7446 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -162.3433 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 28.9685 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 28.6222 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -140.066 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -15.6039 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 152.2745 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 156.748 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -14.0771 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -6.8069 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 171.7636 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 69.6121 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -111.8174 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -155.3912 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 23.1793 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.4331 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) -179.648 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -179.866 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) 0.0528 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -178.0702 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 1.9367 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 2.0145 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -177.9786 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.9124 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 0.2169 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.0808 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -179.79 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.9407 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.0313 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.0526 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.9754 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.0558 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9876 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.8169 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.115 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) 0.0017 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.9534 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.9339 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.0213 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.026 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) 179.9953 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) 179.9811 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.0496 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) -0.0001 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.9715 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.9692 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.0024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681382 5.296133 7.291144 2 9 0 -1.137533 7.904999 3.756138 3 9 0 3.818353 9.714343 3.895158 4 8 0 3.133404 5.687222 4.876697 5 1 0 3.391160 5.429055 3.965720 6 7 0 5.358887 7.366263 0.981249 7 7 0 4.540817 5.973086 2.545047 8 7 0 5.011683 7.104864 3.122680 9 7 0 2.004546 7.550156 8.468184 10 7 0 -0.402235 9.353915 15.460037 11 6 0 4.769151 6.181535 1.262317 12 6 0 5.489047 7.920803 2.171431 13 6 0 4.924411 7.275543 4.563121 14 6 0 3.515677 7.001729 5.052189 15 6 0 2.372610 8.051831 4.905974 16 6 0 1.032754 7.532430 4.538638 17 6 0 0.076640 8.366345 4.096375 18 6 0 0.271823 9.798984 4.214812 19 6 0 1.548638 10.216405 4.189288 20 6 0 2.585977 9.405630 4.365748 21 6 0 3.013393 7.630613 6.283465 22 6 0 2.262696 6.939593 7.351494 23 6 0 1.047651 5.496000 8.873048 24 6 0 1.313249 6.747719 9.348476 25 6 0 0.937737 7.291095 10.666803 26 6 0 0.270432 6.511209 11.617359 27 6 0 -0.076427 7.036785 12.849089 28 6 0 0.242489 8.363437 13.153811 29 6 0 0.909785 9.151768 12.213012 30 6 0 1.251872 8.616325 10.983096 31 6 0 -0.114382 8.912073 14.430058 32 1 0 4.500592 5.453277 0.510677 33 1 0 5.907907 8.892256 2.387977 34 1 0 0.829467 6.475470 4.642598 35 1 0 -0.577669 10.416219 4.500410 36 1 0 3.614105 8.436809 6.691001 37 1 0 0.524793 4.685884 9.358425 38 1 0 0.017827 5.479873 11.399572 39 1 0 -0.593140 6.425019 13.579428 40 1 0 1.156704 10.180282 12.449816 41 1 0 1.768637 9.220204 10.248017 42 1 0 5.254247 8.281128 4.805013 43 1 0 5.585842 6.551686 5.046407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220032 0.000000 3 F 5.968245 5.277675 0.000000 4 O 2.844446 4.941163 4.201224 0.000000 5 H 3.741585 5.165586 4.307106 0.981309 0.000000 6 N 7.591064 7.084752 4.046923 4.790247 4.065930 7 N 5.582121 6.119043 4.042494 2.738452 1.906827 8 N 5.633694 6.233325 2.971555 2.934999 2.478940 9 N 2.563294 5.674676 5.374585 4.200431 5.166619 10 N 9.356167 11.816145 12.316237 11.745317 12.724531 11 C 6.831179 6.639156 4.507394 3.997969 3.126255 12 C 6.899178 6.813450 2.996538 4.225683 3.718791 13 C 4.677330 6.147731 2.759943 2.414291 2.473310 14 C 3.359556 4.914062 2.964558 1.380167 1.915522 15 C 3.709542 3.696591 2.424019 2.484158 2.966559 16 C 3.605279 2.336933 3.596439 2.816347 3.211620 17 C 4.712531 1.342690 3.982211 4.138890 4.430664 18 C 5.632614 2.404963 3.561912 5.053051 5.374810 19 C 5.817921 3.570116 2.343115 4.847424 5.134548 20 C 5.124860 4.060547 1.354810 3.793060 4.076946 21 C 2.870447 4.867531 3.270153 2.402118 3.218930 22 C 1.744284 5.041840 4.697401 2.907093 3.875387 23 C 1.715803 6.063091 7.088765 4.511956 5.438602 24 C 2.544649 6.214489 6.694407 4.943119 5.918670 25 C 3.990984 7.241610 7.747597 6.396772 7.375025 26 C 4.709917 8.107022 9.081861 7.369674 8.334122 27 C 6.083627 9.195733 10.124797 8.699619 9.670740 28 C 6.771235 9.509516 10.016706 9.166795 10.146219 29 C 6.299688 8.790032 8.829664 8.412436 9.382625 30 C 4.983840 7.644878 7.617830 7.029077 7.998676 31 C 8.201456 10.770033 11.273605 10.593134 11.572494 32 H 7.344888 6.952152 5.484237 4.581055 3.628877 33 H 7.405178 7.244636 2.704377 4.915673 4.562570 34 H 3.021819 2.588137 4.470169 2.446276 2.848758 35 H 6.253542 2.678360 4.492657 6.023045 6.396037 36 H 3.736233 5.610196 3.080673 3.329115 4.064904 37 H 2.446171 6.671705 8.122822 5.281422 6.152206 38 H 4.436254 8.101739 9.417588 7.231715 8.163585 39 H 6.781618 9.949057 11.138492 9.495736 10.454185 40 H 7.123348 9.274722 8.971268 9.024803 9.977316 41 H 4.914167 7.233262 6.693603 6.572338 7.514828 42 H 5.277917 6.488179 2.223451 3.351338 3.508536 43 H 4.675475 6.978540 3.801551 2.605869 2.691619 6 7 8 9 10 6 N 0.000000 7 N 2.248476 0.000000 8 N 2.185087 1.355100 0.000000 9 N 8.206071 6.633503 6.149436 0.000000 10 N 15.709124 14.235896 13.659396 7.611318 0.000000 11 C 1.352911 1.319464 2.091007 7.838410 15.439640 12 C 1.319465 2.198255 1.341084 7.206123 14.606439 13 C 3.609266 2.432315 1.453140 4.883701 12.305916 14 C 4.483621 2.897374 2.443701 3.775356 11.366887 15 C 4.979088 3.820507 3.322888 3.616143 10.990152 16 C 5.603396 4.325791 4.244953 4.047966 11.164854 17 C 6.213397 5.297469 5.185948 4.847236 11.416542 18 C 6.500175 5.970755 5.560333 5.113778 11.274197 19 C 5.738712 5.446322 4.776193 5.062181 11.470814 20 C 4.827306 4.349564 3.566902 4.539914 11.489792 21 C 5.803854 4.365339 3.776259 2.407746 9.942120 22 C 7.095666 5.406099 5.046495 1.298624 8.870134 23 C 9.185049 7.243853 7.167198 2.301982 7.770077 24 C 9.314519 7.569934 7.250276 1.377212 6.861947 25 C 10.647167 8.982330 8.575867 2.457462 5.387564 26 C 11.821604 10.041544 9.746356 3.742174 4.826969 27 C 13.057443 11.341238 10.977091 4.877124 3.506036 28 C 13.241720 11.693386 11.178229 5.071625 2.591407 29 C 12.212086 10.805460 10.180841 4.217512 3.507910 30 C 10.884262 9.434221 8.843462 2.833376 4.829401 31 C 14.601940 13.098168 12.545890 6.472142 1.157125 32 H 2.148866 2.100115 3.132334 8.599364 16.209135 33 H 2.146849 3.227252 2.130205 7.348902 14.522733 34 H 5.891913 4.292579 4.494132 4.143774 11.261417 35 H 7.545158 7.054344 6.641088 5.534020 11.012388 36 H 6.065608 4.910973 4.057119 2.556406 9.688553 37 H 10.036432 8.012956 8.054078 3.344586 7.738188 38 H 11.858618 9.955064 9.802353 4.101970 5.627791 39 H 13.965195 12.178642 11.883594 5.842835 3.485909 40 H 12.534156 11.280831 10.550569 4.846627 3.489213 41 H 10.109400 8.807071 8.109404 2.452044 5.647630 42 H 3.933078 3.308094 2.067046 4.951131 12.110995 43 H 4.152174 2.771940 2.082400 5.052839 12.335041 11 12 13 14 15 11 C 0.000000 12 C 2.090404 0.000000 13 C 3.480842 2.540739 0.000000 14 C 4.075174 3.610768 1.516144 0.000000 15 C 4.745277 4.148140 2.689212 1.559068 0.000000 16 C 5.149744 5.060933 3.900204 2.590422 1.483216 17 C 5.901266 5.761776 4.990850 3.821352 2.454761 18 C 6.482987 5.909517 5.304305 4.364450 2.818431 19 C 5.934563 4.986819 4.492690 3.866262 2.424448 20 C 4.979189 3.930338 3.169306 2.667261 1.473139 21 C 5.513116 4.808523 2.595698 1.470995 1.576550 22 C 6.628352 6.181033 3.869447 2.619280 2.688815 23 C 8.499573 8.397460 6.063952 4.791382 4.901578 24 C 8.811912 8.385904 6.018199 4.834594 4.749609 25 C 10.215440 9.658276 7.290319 6.184933 5.985376 26 C 11.294868 10.883311 8.485635 7.339870 7.199678 27 C 12.588263 12.073457 9.681047 8.584643 8.373840 28 C 12.909647 12.179284 9.843976 8.843319 8.524162 29 C 11.984770 11.104876 8.840717 7.917748 7.532764 30 C 10.620405 9.802185 7.516736 6.550373 6.205330 31 C 14.307136 13.514991 11.199291 10.235779 9.880958 32 H 1.080485 3.134299 4.463472 4.898275 5.531675 33 H 3.148315 1.079842 2.883102 4.049059 4.420966 34 H 5.199405 5.468760 4.173129 2.767750 2.221615 35 H 7.550250 6.961054 6.335666 5.358981 3.802494 36 H 5.990910 4.920181 2.755597 2.180561 2.208130 37 H 9.262749 9.314580 7.004136 5.731684 5.879486 38 H 11.217457 11.002316 8.604421 7.405422 7.370671 39 H 13.435947 13.014329 10.604742 9.483079 9.309726 40 H 12.417724 11.380669 9.210488 8.390044 7.932105 41 H 9.948839 8.986719 6.786653 5.913578 5.501573 42 H 4.146602 2.668468 1.085590 2.172690 2.892508 43 H 3.888873 3.185802 1.093172 2.118526 3.548945 16 17 18 19 20 16 C 0.000000 17 C 1.343564 0.000000 18 C 2.412705 1.450717 0.000000 19 C 2.755340 2.366037 1.343557 0.000000 20 C 2.439522 2.729367 2.352194 1.328370 0.000000 21 C 2.641401 3.734861 4.061695 3.635575 2.647831 22 C 3.126720 4.172561 4.688120 4.609439 3.885940 23 C 4.788985 5.656708 6.388798 6.668644 6.161769 24 C 4.881495 5.633269 6.062119 6.221287 5.788946 25 C 6.133651 6.713284 6.954216 7.133641 6.847718 26 C 7.192518 7.748825 8.099825 8.398721 8.144033 27 C 8.398783 8.854444 9.072032 9.367122 9.201461 28 C 8.691162 9.058955 9.053582 9.246739 9.154679 29 C 7.844323 8.197001 8.049664 8.119220 8.028301 30 C 6.538645 6.990751 6.940378 6.985997 6.796479 31 C 10.052837 10.349847 10.260946 10.456591 10.431964 32 H 5.707298 6.396448 7.105511 6.703254 5.843665 33 H 5.499235 6.099088 5.993740 4.899114 3.900045 34 H 1.081341 2.107253 3.397015 3.836312 3.427508 35 H 3.303204 2.189371 1.088201 2.158217 3.323865 36 H 3.480509 4.387563 4.376971 3.700227 2.720746 37 H 5.620605 6.437066 7.257034 7.639038 7.172956 38 H 7.232944 7.853144 8.386895 8.761638 8.454681 39 H 9.252339 9.702868 9.991388 10.350678 10.192287 40 H 8.343454 8.616083 8.291181 8.269899 8.245911 41 H 5.998926 6.436974 6.242996 6.144022 5.941676 42 H 4.295639 5.226572 5.241829 4.225631 2.928673 43 H 4.685115 5.877657 6.282936 5.519405 4.196127 21 22 23 24 25 21 C 0.000000 22 C 1.477072 0.000000 23 C 3.889300 2.423926 0.000000 24 C 3.614455 2.219505 1.365055 0.000000 25 C 4.861817 3.587526 2.540080 1.474534 0.000000 26 C 6.101420 4.727603 3.027534 2.508233 1.398955 27 C 7.280593 5.975324 4.409816 3.777440 2.419830 28 C 7.444232 6.306778 5.214922 4.270556 2.796158 29 C 6.472913 5.509850 4.953687 3.761356 2.419432 30 C 5.114794 4.125739 3.772325 2.483433 1.398198 31 C 8.819983 7.723163 6.625726 5.704826 4.230439 32 H 6.346467 7.349429 9.047313 9.483746 10.918718 33 H 5.014457 6.460415 8.787080 8.611531 9.788016 34 H 2.965862 3.099625 4.347835 4.738507 6.080132 35 H 4.882071 5.318203 6.780131 6.366884 7.077235 36 H 1.084846 2.122314 4.471730 3.899889 4.927738 37 H 4.931525 3.482425 1.079472 2.207471 2.944402 38 H 6.306635 4.853570 2.728391 2.737251 2.159563 39 H 8.227491 6.870789 5.070038 4.651818 3.402507 40 H 6.926181 6.141512 5.894715 4.628747 3.402129 41 H 4.449032 3.719560 4.034855 2.670156 2.141784 42 H 2.762321 4.151345 6.480841 6.206921 7.346632 43 H 3.051539 4.062905 6.029331 6.066406 7.330788 26 27 28 29 30 26 C 0.000000 27 C 1.383366 0.000000 28 C 2.406702 1.398059 0.000000 29 C 2.781390 2.418752 1.397087 0.000000 30 C 2.407702 2.782311 2.407241 1.384347 0.000000 31 C 3.717998 2.453082 1.434282 2.453908 3.719633 32 H 11.931968 13.254925 13.654645 12.787392 11.411863 33 H 11.073933 12.193846 12.177019 11.026327 9.779103 34 H 6.997220 8.275398 8.737832 8.029956 6.705490 35 H 8.162067 9.020658 8.931289 7.955853 6.972235 36 H 6.257562 7.314516 7.289794 6.190082 4.902494 37 H 2.915355 4.251228 5.292358 5.314227 4.314692 38 H 1.083926 2.129310 3.382717 3.865242 3.396123 39 H 2.145437 1.083810 2.153344 3.400152 3.866113 40 H 3.865302 3.400236 2.152283 1.083921 2.146226 41 H 3.385022 3.864862 3.392170 2.145581 1.082616 42 H 8.624331 9.729935 9.737911 8.631965 7.368858 43 H 8.451783 9.652899 9.877442 8.943499 7.634809 31 32 33 34 35 31 C 0.000000 32 H 15.066866 0.000000 33 H 13.464029 4.163096 0.000000 34 H 10.130265 5.620927 6.059268 0.000000 35 H 10.053607 8.144783 6.989100 4.186854 0.000000 36 H 8.603517 6.919807 4.897446 3.974546 5.127155 37 H 6.632547 9.730289 9.760053 5.053164 7.592923 38 H 4.580538 11.775564 11.293637 6.877984 8.504150 39 H 2.671745 14.059966 13.175714 9.049491 9.917585 40 H 2.673083 13.269107 11.201497 8.647853 8.139827 41 H 4.596757 10.792085 8.889394 6.311602 6.322230 42 H 11.039102 5.196736 2.577365 4.781785 6.217929 43 H 11.230178 4.791358 3.556577 4.774094 7.295313 36 37 38 39 40 36 H 0.000000 37 H 5.543324 0.000000 38 H 6.621731 2.248046 0.000000 39 H 8.318571 4.700131 2.453234 0.000000 40 H 6.499420 6.335962 4.949131 4.294179 0.000000 41 H 4.083114 4.785246 4.287364 4.948671 2.478736 42 H 2.504247 7.485124 8.874420 10.706420 8.879170 43 H 3.185299 6.905718 8.515531 10.536048 9.359190 41 42 43 41 H 0.000000 42 H 6.531281 0.000000 43 H 6.982033 1.777412 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3185735 0.0636831 0.0615259 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00338 -24.80076 -24.78777 -19.25374 -14.51836 Alpha occ. eigenvalues -- -14.45652 -14.42293 -14.41361 -14.41215 -10.37555 Alpha occ. eigenvalues -- -10.37022 -10.35961 -10.35151 -10.34616 -10.33790 Alpha occ. eigenvalues -- -10.32751 -10.32436 -10.32040 -10.31437 -10.31132 Alpha occ. eigenvalues -- -10.30792 -10.30462 -10.30191 -10.29748 -10.29075 Alpha occ. eigenvalues -- -10.28927 -10.28828 -10.28393 -10.27831 -10.25555 Alpha occ. eigenvalues -- -8.06491 -6.02991 -6.02588 -6.02297 -1.31649 Alpha occ. eigenvalues -- -1.30765 -1.19016 -1.15297 -1.07029 -1.00877 Alpha occ. eigenvalues -- -0.99497 -0.99366 -0.96517 -0.94768 -0.93464 Alpha occ. eigenvalues -- -0.89764 -0.89062 -0.85035 -0.84833 -0.84050 Alpha occ. eigenvalues -- -0.83387 -0.80260 -0.74266 -0.72823 -0.72384 Alpha occ. eigenvalues -- -0.70551 -0.70242 -0.69770 -0.68819 -0.65948 Alpha occ. eigenvalues -- -0.64575 -0.63698 -0.63566 -0.62529 -0.61449 Alpha occ. eigenvalues -- -0.60998 -0.59335 -0.58555 -0.57003 -0.56545 Alpha occ. eigenvalues -- -0.55735 -0.54785 -0.54235 -0.53931 -0.53532 Alpha occ. eigenvalues -- -0.52586 -0.51826 -0.51312 -0.50928 -0.50850 Alpha occ. eigenvalues -- -0.50610 -0.49580 -0.48688 -0.47789 -0.47597 Alpha occ. eigenvalues -- -0.47303 -0.45745 -0.44955 -0.44719 -0.43967 Alpha occ. eigenvalues -- -0.43818 -0.43169 -0.42505 -0.41860 -0.39904 Alpha occ. eigenvalues -- -0.39837 -0.39115 -0.36865 -0.36224 -0.35901 Alpha occ. eigenvalues -- -0.35538 -0.34806 -0.34484 -0.33558 -0.32845 Alpha occ. eigenvalues -- -0.30947 -0.28818 -0.27269 Alpha virt. eigenvalues -- -0.05589 -0.02157 0.01224 0.03200 0.03982 Alpha virt. eigenvalues -- 0.06019 0.07349 0.08893 0.09162 0.09273 Alpha virt. eigenvalues -- 0.10638 0.12192 0.13155 0.14932 0.15491 Alpha virt. eigenvalues -- 0.16117 0.16531 0.17281 0.17627 0.18275 Alpha virt. eigenvalues -- 0.18390 0.19372 0.19667 0.20438 0.20973 Alpha virt. eigenvalues -- 0.21511 0.22476 0.22962 0.24264 0.24383 Alpha virt. eigenvalues -- 0.24781 0.25319 0.25790 0.26500 0.28381 Alpha virt. eigenvalues -- 0.28436 0.29452 0.29856 0.30482 0.30949 Alpha virt. eigenvalues -- 0.32354 0.33308 0.34698 0.35308 0.35782 Alpha virt. eigenvalues -- 0.37303 0.37791 0.38282 0.39940 0.40512 Alpha virt. eigenvalues -- 0.41266 0.42100 0.43192 0.44761 0.45526 Alpha virt. eigenvalues -- 0.46253 0.47569 0.48626 0.50590 0.51922 Alpha virt. eigenvalues -- 0.52650 0.53634 0.54767 0.54946 0.55069 Alpha virt. eigenvalues -- 0.55991 0.56365 0.57288 0.57459 0.57974 Alpha virt. eigenvalues -- 0.58826 0.59395 0.59708 0.60144 0.60354 Alpha virt. eigenvalues -- 0.60632 0.61205 0.61491 0.62218 0.62732 Alpha virt. eigenvalues -- 0.63516 0.63591 0.63819 0.64538 0.65220 Alpha virt. eigenvalues -- 0.65397 0.65566 0.65984 0.67125 0.67613 Alpha virt. eigenvalues -- 0.68261 0.68705 0.69995 0.70387 0.70684 Alpha virt. eigenvalues -- 0.71330 0.71925 0.71997 0.72417 0.73281 Alpha virt. eigenvalues -- 0.73478 0.74402 0.75054 0.76097 0.76531 Alpha virt. eigenvalues -- 0.77229 0.78357 0.79007 0.79738 0.80891 Alpha virt. eigenvalues -- 0.81467 0.82181 0.82752 0.83252 0.83641 Alpha virt. eigenvalues -- 0.83862 0.84738 0.84980 0.85349 0.86922 Alpha virt. eigenvalues -- 0.87024 0.87812 0.87892 0.88542 0.88850 Alpha virt. eigenvalues -- 0.89702 0.89716 0.90127 0.90935 0.91573 Alpha virt. eigenvalues -- 0.91758 0.92717 0.93196 0.93718 0.94293 Alpha virt. eigenvalues -- 0.94777 0.96564 0.96641 0.96983 0.98305 Alpha virt. eigenvalues -- 0.99201 0.99398 1.00539 1.01945 1.02294 Alpha virt. eigenvalues -- 1.03883 1.04494 1.05093 1.06035 1.06416 Alpha virt. eigenvalues -- 1.07318 1.08540 1.09092 1.10098 1.10695 Alpha virt. eigenvalues -- 1.13349 1.15156 1.16219 1.16948 1.17597 Alpha virt. eigenvalues -- 1.19921 1.20662 1.21236 1.22901 1.24101 Alpha virt. eigenvalues -- 1.25283 1.25613 1.26275 1.26756 1.29331 Alpha virt. eigenvalues -- 1.29633 1.30552 1.31255 1.32961 1.33172 Alpha virt. eigenvalues -- 1.34720 1.36401 1.37791 1.38136 1.38725 Alpha virt. eigenvalues -- 1.40115 1.40354 1.41019 1.41652 1.42357 Alpha virt. eigenvalues -- 1.43571 1.43983 1.44526 1.45031 1.46068 Alpha virt. eigenvalues -- 1.46451 1.47210 1.48067 1.48540 1.49196 Alpha virt. eigenvalues -- 1.49800 1.51098 1.51933 1.53587 1.53959 Alpha virt. eigenvalues -- 1.55222 1.56439 1.57620 1.58010 1.58615 Alpha virt. eigenvalues -- 1.59603 1.59625 1.59871 1.61731 1.62754 Alpha virt. eigenvalues -- 1.64806 1.67567 1.69258 1.71107 1.71969 Alpha virt. eigenvalues -- 1.72567 1.73331 1.74422 1.77663 1.78382 Alpha virt. eigenvalues -- 1.78653 1.79956 1.81396 1.82241 1.84141 Alpha virt. eigenvalues -- 1.84510 1.85178 1.86914 1.87132 1.87329 Alpha virt. eigenvalues -- 1.87924 1.88576 1.89388 1.89848 1.91643 Alpha virt. eigenvalues -- 1.93239 1.93583 1.94355 1.94622 1.96056 Alpha virt. eigenvalues -- 1.96746 1.98408 1.98538 1.99174 2.00005 Alpha virt. eigenvalues -- 2.00727 2.01229 2.01340 2.02146 2.03498 Alpha virt. eigenvalues -- 2.03636 2.04180 2.04856 2.05237 2.05924 Alpha virt. eigenvalues -- 2.07002 2.07588 2.08177 2.09224 2.10132 Alpha virt. eigenvalues -- 2.11474 2.12609 2.13263 2.14004 2.15242 Alpha virt. eigenvalues -- 2.16837 2.17157 2.17948 2.18323 2.19325 Alpha virt. eigenvalues -- 2.20474 2.21480 2.22055 2.24078 2.24629 Alpha virt. eigenvalues -- 2.26173 2.26578 2.28167 2.29444 2.31076 Alpha virt. eigenvalues -- 2.32085 2.33617 2.34074 2.34674 2.34897 Alpha virt. eigenvalues -- 2.35839 2.36614 2.36863 2.37301 2.39418 Alpha virt. eigenvalues -- 2.40516 2.42145 2.42527 2.43746 2.44910 Alpha virt. eigenvalues -- 2.45534 2.46412 2.47040 2.47788 2.48203 Alpha virt. eigenvalues -- 2.49133 2.50925 2.51868 2.52366 2.53671 Alpha virt. eigenvalues -- 2.53894 2.55083 2.55783 2.56101 2.56449 Alpha virt. eigenvalues -- 2.57048 2.59575 2.60290 2.60746 2.63140 Alpha virt. eigenvalues -- 2.63936 2.64518 2.65497 2.66257 2.66385 Alpha virt. eigenvalues -- 2.66586 2.67643 2.68850 2.68922 2.69669 Alpha virt. eigenvalues -- 2.70354 2.71106 2.72610 2.73431 2.73852 Alpha virt. eigenvalues -- 2.74613 2.75347 2.76338 2.76783 2.80276 Alpha virt. eigenvalues -- 2.80844 2.83145 2.84083 2.84575 2.86097 Alpha virt. eigenvalues -- 2.87367 2.90026 2.90606 2.91470 2.92141 Alpha virt. eigenvalues -- 2.93162 2.94005 2.96033 2.97208 2.99450 Alpha virt. eigenvalues -- 3.01642 3.03135 3.04162 3.08789 3.10365 Alpha virt. eigenvalues -- 3.11728 3.12079 3.13222 3.15362 3.15943 Alpha virt. eigenvalues -- 3.19037 3.22607 3.25495 3.25939 3.26958 Alpha virt. eigenvalues -- 3.32216 3.33491 3.33758 3.36785 3.43397 Alpha virt. eigenvalues -- 3.47277 3.47711 3.49265 3.51770 3.54170 Alpha virt. eigenvalues -- 3.56132 3.59023 3.59279 3.63068 3.66874 Alpha virt. eigenvalues -- 3.83528 3.91427 4.02203 4.07024 4.10526 Alpha virt. eigenvalues -- 4.11806 4.13111 4.16806 4.18627 4.20989 Alpha virt. eigenvalues -- 4.21244 4.22941 4.25020 4.27611 4.33508 Alpha virt. eigenvalues -- 4.36226 4.41571 4.42601 4.45054 4.47937 Alpha virt. eigenvalues -- 4.48657 4.49709 4.51934 4.59766 4.70136 Alpha virt. eigenvalues -- 4.75015 4.77822 4.83677 4.97657 5.17942 Alpha virt. eigenvalues -- 5.44850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.328992 -0.000008 0.000000 0.012448 -0.000225 0.000000 2 F -0.000008 9.075260 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.098240 0.000015 0.000008 -0.000055 4 O 0.012448 -0.000000 0.000015 8.158385 0.287092 -0.000018 5 H -0.000225 0.000000 0.000008 0.287092 0.337758 0.000343 6 N 0.000000 0.000000 -0.000055 -0.000018 0.000343 6.685457 7 N 0.000017 -0.000000 -0.000026 -0.024427 0.064654 -0.063271 8 N -0.000006 0.000000 -0.004226 -0.004101 -0.007176 -0.075388 9 N -0.087610 0.000000 -0.000000 0.000073 0.000002 0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000008 0.000340 -0.000787 0.469389 12 C 0.000000 -0.000000 0.005457 -0.000272 0.001224 0.521779 13 C 0.000455 0.000000 0.000925 -0.044916 -0.008562 0.004822 14 C -0.000610 -0.000013 -0.003177 0.262033 -0.029226 -0.000305 15 C -0.001383 0.002996 -0.060362 -0.053458 -0.002180 -0.000060 16 C 0.001456 -0.043487 0.001502 0.001368 0.000621 -0.000000 17 C 0.000485 0.292700 0.000069 0.001010 -0.000011 0.000000 18 C -0.000004 -0.042394 0.002204 -0.000021 -0.000001 -0.000000 19 C -0.000027 0.003908 -0.039699 -0.000025 -0.000002 0.000001 20 C -0.000197 0.000041 0.266808 0.001194 0.000112 -0.000005 21 C -0.069619 0.000000 0.002003 -0.040493 0.006051 0.000002 22 C 0.318377 0.000001 0.000001 -0.003473 0.000066 -0.000000 23 C 0.284319 0.000000 0.000000 0.000383 -0.000002 0.000000 24 C -0.065531 -0.000000 0.000000 0.000008 -0.000000 0.000000 25 C 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-0.000000 41 H -0.000011 -0.000142 0.000015 -0.004766 0.561035 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.532552 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.022249 43 1 S 0.000075 2 F -0.000000 3 F 0.000335 4 O -0.000044 5 H 0.000213 6 N -0.000162 7 N -0.000062 8 N -0.041554 9 N -0.000004 10 N 0.000000 11 C 0.000161 12 C 0.001405 13 C 0.378403 14 C -0.039886 15 C 0.005616 16 C -0.000081 17 C 0.000000 18 C -0.000000 19 C 0.000002 20 C 0.000101 21 C -0.004099 22 C -0.000053 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 -0.000019 34 H -0.000009 35 H -0.000000 36 H 0.000704 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.022249 43 H 0.552419 Mulliken charges: 1 1 S 0.297319 2 F -0.288182 3 F -0.283675 4 O -0.564260 5 H 0.349881 6 N -0.473112 7 N -0.323815 8 N -0.246905 9 N -0.481083 10 N -0.474825 11 C 0.228781 12 C 0.283250 13 C -0.071663 14 C 0.312540 15 C -0.101568 16 C -0.122583 17 C 0.321835 18 C -0.139962 19 C -0.122149 20 C 0.318330 21 C -0.145936 22 C 0.109899 23 C -0.351328 24 C 0.261539 25 C 0.092977 26 C -0.134133 27 C -0.093874 28 C 0.085913 29 C -0.087901 30 C -0.124170 31 C 0.223835 32 H 0.142642 33 H 0.162395 34 H 0.145520 35 H 0.138837 36 H 0.169939 37 H 0.158645 38 H 0.110366 39 H 0.130431 40 H 0.130406 41 H 0.130431 42 H 0.156626 43 H 0.168787 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.297319 2 F -0.288182 3 F -0.283675 4 O -0.214379 6 N -0.473112 7 N -0.323815 8 N -0.246905 9 N -0.481083 10 N -0.474825 11 C 0.371422 12 C 0.445646 13 C 0.253750 14 C 0.312540 15 C -0.101568 16 C 0.022937 17 C 0.321835 18 C -0.001125 19 C -0.122149 20 C 0.318330 21 C 0.024003 22 C 0.109899 23 C -0.192683 24 C 0.261539 25 C 0.092977 26 C -0.023767 27 C 0.036557 28 C 0.085913 29 C 0.042505 30 C 0.006261 31 C 0.223835 Electronic spatial extent (au): = 100025.8537 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0653 Y= -4.1319 Z= -2.9230 Tot= 5.9172 Quadrupole moment (field-independent basis, Debye-Ang): XX= -158.4663 YY= -235.7161 ZZ= -291.0033 XY= 25.2065 XZ= 29.8989 YZ= -65.2989 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 69.9289 YY= -7.3209 ZZ= -62.6081 XY= 25.2065 XZ= 29.8989 YZ= -65.2989 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -966.9398 YYY= -4677.8930 ZZZ= -6141.2706 XYY= -160.1990 XXY= -1178.4602 XXZ= -1080.9513 XZZ= -136.5081 YZZ= -2838.3556 YYZ= -2023.9656 XYZ= 285.7346 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7592.8599 YYYY= -69986.4532 ZZZZ= -114128.4674 XXXY= -6859.4243 XXXZ= -3923.2328 YYYX= -6364.4719 YYYZ= -36568.7939 ZZZX= -2347.5214 ZZZY= -56518.9990 XXYY= -10484.3577 XXZZ= -12130.6275 YYZZ= -37916.6517 XXYZ= -8136.8137 YYXZ= 979.7285 ZZXY= -181.0877 N-N= 2.858357094580D+03 E-N=-9.822748346754D+03 KE= 1.741383342170D+03 IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Mar 26 22:22:49 2023. Job cpu time: 1 days 17 hours 4 minutes 53.8 seconds. Elapsed time: 0 days 10 hours 16 minutes 58.8 seconds. File lengths (MBytes): RWF= 268 Int= 0 D2E= 0 Chk= 26 Scr= 1